Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_dmso.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-20987.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= 20989. 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 19-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=dmso) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=21,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=21,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73884 -1.73008 2.59417 F -3.54839 -0.92783 1.7853 F -6.99577 -0.93666 -1.37453 O -0.81465 0.21452 -1.28443 N -2.08291 2.01008 0.69959 N 1.54557 -1.07191 0.25438 N -1.81813 2.72078 -0.42026 N -3.62129 3.5672 0.64137 N 8.59596 1.03815 -1.6655 C -1.50689 -0.23371 -0.14926 C -0.8835 -1.60065 0.26833 C -1.33495 0.80447 0.987 C -2.99646 -0.4313 -0.46697 C -0.80849 -2.56248 -0.9216 C 0.4784 -1.43514 0.89064 C -3.94246 -0.76612 0.49898 C -3.46951 -0.27778 -1.76986 C 2.6427 -0.99766 1.08485 C -5.28786 -0.94082 0.22816 C -4.81072 -0.44476 -2.09458 C -3.16641 2.52184 1.30636 C 2.39369 -1.31601 2.3911 C -5.70035 -0.77303 -1.08471 C 3.93486 -0.57702 0.51006 C -2.76696 3.64187 -0.40656 C 5.13271 -0.69865 1.22292 C 3.96453 -0.03932 -0.78157 C 6.33247 -0.28324 0.66825 C 5.16025 0.37737 -1.3451 C 6.35106 0.25949 -0.62106 C 7.59288 0.69025 -1.19986 H -1.54609 -2.02211 1.03078 H -0.27601 1.05863 1.06731 H -1.68699 0.41523 1.94165 H -0.13603 -2.16133 -1.68031 H -1.79818 -2.70476 -1.36232 H -0.43115 -3.53423 -0.5942 H -0.97797 1.16906 -1.37032 H -2.74965 -0.02791 -2.53969 H -5.987 -1.19648 1.01383 H -5.16802 -0.32339 -3.1098 H -3.57592 2.10512 2.21531 H 3.07529 -1.31819 3.22843 H -2.83714 4.39406 -1.17854 H 5.13671 -1.13427 2.21653 H 3.03482 0.04518 -1.33236 H 7.25817 -0.38156 1.224 H 5.17856 0.79594 -2.34514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7484 estimate D2E/DX2 ! ! R2 R(1,22) 1.7179 estimate D2E/DX2 ! ! R3 R(2,16) 1.355 estimate D2E/DX2 ! ! R4 R(3,23) 1.3375 estimate D2E/DX2 ! ! R5 R(4,10) 1.4031 estimate D2E/DX2 ! ! R6 R(4,38) 0.9722 estimate D2E/DX2 ! ! R7 R(5,7) 1.3525 estimate D2E/DX2 ! ! R8 R(5,12) 1.4476 estimate D2E/DX2 ! ! R9 R(5,21) 1.3432 estimate D2E/DX2 ! ! R10 R(6,15) 1.2945 estimate D2E/DX2 ! ! R11 R(6,18) 1.378 estimate D2E/DX2 ! ! R12 R(7,25) 1.3225 estimate D2E/DX2 ! ! R13 R(8,21) 1.3198 estimate D2E/DX2 ! ! R14 R(8,25) 1.3541 estimate D2E/DX2 ! ! R15 R(9,31) 1.1593 estimate D2E/DX2 ! ! R16 R(10,11) 1.5593 estimate D2E/DX2 ! ! R17 R(10,12) 1.5487 estimate D2E/DX2 ! ! R18 R(10,13) 1.5358 estimate D2E/DX2 ! ! R19 R(11,14) 1.5319 estimate D2E/DX2 ! ! R20 R(11,15) 1.5065 estimate D2E/DX2 ! ! R21 R(11,32) 1.0945 estimate D2E/DX2 ! ! R22 R(12,33) 1.092 estimate D2E/DX2 ! ! R23 R(12,34) 1.0894 estimate D2E/DX2 ! ! R24 R(13,16) 1.3929 estimate D2E/DX2 ! ! R25 R(13,17) 1.3946 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0927 estimate D2E/DX2 ! ! R28 R(14,37) 1.0926 estimate D2E/DX2 ! ! R29 R(16,19) 1.3835 estimate D2E/DX2 ! ! R30 R(17,20) 1.39 estimate D2E/DX2 ! ! R31 R(17,39) 1.0832 estimate D2E/DX2 ! ! R32 R(18,22) 1.3673 estimate D2E/DX2 ! ! R33 R(18,24) 1.4755 estimate D2E/DX2 ! ! R34 R(19,23) 1.3863 estimate D2E/DX2 ! ! R35 R(19,40) 1.0823 estimate D2E/DX2 ! ! R36 R(20,23) 1.3853 estimate D2E/DX2 ! ! R37 R(20,41) 1.0831 estimate D2E/DX2 ! ! R38 R(21,42) 1.0805 estimate D2E/DX2 ! ! R39 R(22,43) 1.0797 estimate D2E/DX2 ! ! R40 R(24,26) 1.3992 estimate D2E/DX2 ! ! R41 R(24,27) 1.3994 estimate D2E/DX2 ! ! R42 R(25,44) 1.0801 estimate D2E/DX2 ! ! R43 R(26,28) 1.3855 estimate D2E/DX2 ! ! R44 R(26,45) 1.0849 estimate D2E/DX2 ! ! R45 R(27,29) 1.386 estimate D2E/DX2 ! ! R46 R(27,46) 1.0839 estimate D2E/DX2 ! ! R47 R(28,30) 1.399 estimate D2E/DX2 ! ! R48 R(28,47) 1.0842 estimate D2E/DX2 ! ! R49 R(29,30) 1.3986 estimate D2E/DX2 ! ! R50 R(29,48) 1.0843 estimate D2E/DX2 ! ! R51 R(30,31) 1.4362 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2926 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.5925 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.0577 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.3753 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1233 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.0411 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5306 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4834 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.4252 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.9448 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6244 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.2901 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.2906 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.2244 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.2206 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.07 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3851 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.2178 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.2061 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.5671 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.8091 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.773 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.7337 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.5211 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.5639 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3954 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.1053 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.5365 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.3581 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.8599 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5303 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.033 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.0181 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8283 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.5327 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.7942 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.24 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.9658 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.3082 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.9738 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7169 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1623 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6419 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.1939 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.7207 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.5447 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7284 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.3515 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0588 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5896 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5426 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.5888 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.8686 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.6216 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.6019 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.7763 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1496 estimate D2E/DX2 ! ! A58 A(1,22,43) 121.0619 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7839 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5926 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5395 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.8679 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.7677 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.1876 estimate D2E/DX2 ! ! A65 A(26,24,27) 119.0445 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.978 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.618 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.403 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7499 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.3081 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.9364 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6033 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.7374 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.6593 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.7862 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4612 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.7514 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9145 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3742 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.7113 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.8989 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.9505 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.1503 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9223 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9581 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3996 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -179.5122 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3694 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 178.9117 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -161.2049 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -41.7327 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 79.5802 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.8613 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.7541 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -59.434 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 59.7813 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.267 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 112.0514 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -128.7333 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.2476 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.1213 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.0132 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -173.3139 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 6.8206 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3085 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 179.5995 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0121 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.1423 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.1713 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.4796 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.9386 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2028 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4716 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8844 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.9432 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.9379 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.7596 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5518 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.6708 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.6318 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1229 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -166.996 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.6935 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 71.0509 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -48.316 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -168.9116 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -171.2737 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 69.3594 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -51.2363 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -50.5056 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -169.8725 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 69.5318 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -174.6375 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.326 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 67.2808 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -112.7557 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -54.0843 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.8792 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.9319 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.4153 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.2702 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.9953 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.6576 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.8026 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.9576 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.6953 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.1597 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.1921 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -69.7095 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -125.3679 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.7305 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -6.4008 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.6977 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.0726 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.6784 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.8923 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2865 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.8124 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.6811 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.1534 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.3531 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7992 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.0888 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1849 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.7031 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0688 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9911 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.563 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4968 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2877 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9224 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.3609 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.1508 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -168.7032 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 11.4267 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 12.2552 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -167.6149 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9693 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.059 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.1433 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.9463 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9101 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1804 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0311 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8784 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.2835 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.579 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5867 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5508 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.3671 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.6168 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.5065 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.5096 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2607 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8729 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8885 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7238 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.1023 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.833 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.914 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.1506 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1518 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9503 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4632 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.3353 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.2305 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9714 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8337 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0356 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738837 -1.730081 2.594168 2 9 0 -3.548389 -0.927829 1.785299 3 9 0 -6.995774 -0.936663 -1.374533 4 8 0 -0.814650 0.214517 -1.284425 5 7 0 -2.082905 2.010080 0.699587 6 7 0 1.545573 -1.071908 0.254378 7 7 0 -1.818132 2.720775 -0.420256 8 7 0 -3.621293 3.567196 0.641366 9 7 0 8.595955 1.038145 -1.665502 10 6 0 -1.506894 -0.233709 -0.149260 11 6 0 -0.883499 -1.600645 0.268333 12 6 0 -1.334947 0.804472 0.987004 13 6 0 -2.996459 -0.431297 -0.466968 14 6 0 -0.808489 -2.562484 -0.921601 15 6 0 0.478403 -1.435142 0.890638 16 6 0 -3.942460 -0.766117 0.498983 17 6 0 -3.469512 -0.277779 -1.769860 18 6 0 2.642701 -0.997658 1.084851 19 6 0 -5.287864 -0.940822 0.228164 20 6 0 -4.810715 -0.444762 -2.094583 21 6 0 -3.166413 2.521839 1.306358 22 6 0 2.393687 -1.316009 2.391099 23 6 0 -5.700352 -0.773031 -1.084711 24 6 0 3.934862 -0.577017 0.510061 25 6 0 -2.766960 3.641874 -0.406561 26 6 0 5.132711 -0.698648 1.222917 27 6 0 3.964526 -0.039323 -0.781568 28 6 0 6.332467 -0.283236 0.668252 29 6 0 5.160250 0.377372 -1.345103 30 6 0 6.351061 0.259489 -0.621059 31 6 0 7.592878 0.690246 -1.199857 32 1 0 -1.546094 -2.022115 1.030784 33 1 0 -0.276013 1.058627 1.067314 34 1 0 -1.686985 0.415228 1.941654 35 1 0 -0.136033 -2.161334 -1.680309 36 1 0 -1.798183 -2.704763 -1.362318 37 1 0 -0.431153 -3.534226 -0.594202 38 1 0 -0.977968 1.169056 -1.370320 39 1 0 -2.749650 -0.027907 -2.539686 40 1 0 -5.987001 -1.196479 1.013829 41 1 0 -5.168016 -0.323392 -3.109800 42 1 0 -3.575919 2.105116 2.215308 43 1 0 3.075285 -1.318188 3.228429 44 1 0 -2.837137 4.394058 -1.178544 45 1 0 5.136708 -1.134267 2.216527 46 1 0 3.034824 0.045175 -1.332363 47 1 0 7.258170 -0.381559 1.224000 48 1 0 5.178560 0.795941 -2.345141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436010 0.000000 3 F 8.729508 4.676439 0.000000 4 O 4.608499 4.266320 6.288054 0.000000 5 N 5.053758 3.457994 6.092746 2.961219 0.000000 6 N 2.560983 5.320989 8.696335 3.097331 4.781497 7 N 5.952727 4.601149 6.410575 2.834624 1.352494 8 N 7.133394 4.638874 5.977936 4.777695 2.189666 9 N 9.356397 12.777252 15.718987 9.454262 10.980727 10 C 3.848225 2.896899 5.667737 1.403107 2.467168 11 C 2.838703 3.139348 6.363944 2.389688 3.829085 12 C 3.647947 2.921894 6.376000 2.403777 1.447598 13 C 5.000983 2.371472 4.132020 2.417768 2.855828 14 C 3.930362 4.184072 6.413341 2.800610 5.016047 15 C 1.748379 4.156060 7.825778 3.020639 4.297250 16 C 5.218579 1.355010 3.586346 3.731673 3.347455 17 C 6.234110 3.614961 3.609008 2.743409 3.640762 18 C 2.537554 6.230979 9.947487 4.363039 5.614826 19 C 6.522425 2.334654 2.342138 4.861314 4.381989 20 C 7.377937 4.108565 2.352641 4.130320 4.612438 21 C 5.915087 3.503641 5.814845 4.191262 1.343152 22 C 1.717912 5.985478 10.123530 5.113259 5.827860 23 C 7.477516 3.590524 1.337494 4.988509 4.900546 24 C 3.985930 7.599233 11.097740 5.138538 6.553054 25 C 7.081870 5.128067 6.307364 4.040908 2.086683 26 C 4.717024 8.702315 12.405787 6.518569 7.725037 27 C 4.965816 7.988876 11.012947 4.812258 6.554792 28 C 6.090255 9.964668 13.499702 7.425765 8.722314 29 C 6.285547 9.345767 12.226875 5.977427 7.701285 30 C 6.767062 10.256676 13.421494 7.196492 8.714382 31 C 8.199420 11.647195 14.680126 8.421401 9.948398 32 H 2.783947 2.403319 6.054979 3.301170 4.081232 33 H 3.337379 3.894863 7.422869 2.556038 2.074932 34 H 3.303443 2.300668 6.403745 3.347960 2.059863 35 H 4.384351 5.017584 6.974910 2.502381 5.182172 36 H 4.800027 4.015994 5.490107 3.081493 5.153859 37 H 3.845714 4.708767 7.102851 3.830999 5.928027 38 H 5.202843 4.578419 6.375583 0.972212 2.492533 39 H 6.436101 4.489247 4.495886 2.319197 3.884692 40 H 6.929581 2.571802 2.605648 5.833189 5.061890 41 H 8.330963 5.191390 2.593830 4.751119 5.429036 42 H 5.785274 3.063400 5.816768 4.842221 2.129679 43 H 2.455796 6.790292 11.079668 6.151961 6.639227 44 H 8.032809 6.132921 6.763820 4.644376 3.127234 45 H 4.454085 8.698246 12.654323 7.035236 8.019404 46 H 4.882698 7.348826 10.078625 3.853495 5.846437 47 H 6.796880 10.834906 14.499498 8.474546 9.656636 48 H 7.105540 9.807729 12.335250 6.114061 7.967018 6 7 8 9 10 6 N 0.000000 7 N 5.114107 0.000000 8 N 6.954678 2.257180 0.000000 9 N 7.605666 10.622386 12.687746 0.000000 10 C 3.191090 2.983167 4.420707 10.294861 0.000000 11 C 2.485990 4.474636 5.860141 10.028109 1.559333 12 C 3.514959 2.426122 3.602706 10.281693 1.548703 13 C 4.643358 3.365441 4.196042 11.746481 1.535833 14 C 3.024294 5.402180 6.922984 10.097598 2.550975 15 C 1.294456 4.925867 6.472482 8.862598 2.542879 16 C 5.501986 4.185234 4.347531 12.851156 2.575977 17 C 5.466192 3.679648 4.541022 12.137464 2.545615 18 C 1.378002 5.999260 7.763517 6.866598 4.396110 19 C 6.834744 5.085940 4.823942 14.151421 3.864996 20 C 6.805390 4.666856 4.999595 13.495256 3.839799 21 C 6.018679 2.199689 1.319811 12.222381 3.530704 22 C 2.311809 6.476014 7.942748 7.776000 4.779051 23 C 7.374681 5.264961 5.112670 14.422277 4.330246 24 C 2.453364 6.696108 8.619003 5.391439 5.492292 25 C 6.422968 1.322454 1.354110 11.725194 4.083395 26 C 3.734294 7.918756 9.755420 4.832543 6.795836 27 C 2.826791 6.417774 8.519177 4.836570 5.511264 28 C 4.869050 8.754496 10.672576 3.509392 7.882028 29 C 4.210064 7.419211 9.551782 3.513310 6.801049 30 C 5.062778 8.534282 10.582178 2.595518 7.887541 31 C 6.464510 9.659086 11.722823 1.159320 9.206699 32 H 3.326275 4.967346 5.974822 10.931437 2.142997 33 H 2.918599 2.711776 4.203005 9.283346 2.159920 34 H 3.938008 3.303236 3.920102 10.915056 2.196696 35 H 2.785258 5.315278 7.096004 9.299704 2.817642 36 H 4.057170 5.506754 6.831980 11.051669 2.768116 37 H 3.269640 6.409291 7.882501 10.175605 3.499801 38 H 3.745640 2.004078 4.096965 9.579367 1.933520 39 H 5.229309 3.593739 4.878895 11.429060 2.702024 40 H 7.571787 5.897537 5.331782 14.994498 4.727691 41 H 7.546539 5.265199 5.621412 13.906354 4.709210 42 H 6.337855 3.227235 2.148728 12.820048 3.916905 43 H 3.353454 7.319266 8.683549 7.744718 5.794932 44 H 7.151098 2.100773 2.147248 11.925388 4.923941 45 H 4.092697 8.377576 10.064168 5.635238 7.109529 46 H 2.446117 5.616223 7.784866 5.658900 4.701565 47 H 5.835282 9.731768 11.588565 3.486323 8.873221 48 H 4.841999 7.507587 9.697241 3.492730 7.111777 11 12 13 14 15 11 C 0.000000 12 C 2.550467 0.000000 13 C 2.524409 2.530174 0.000000 14 C 1.531895 3.905934 3.088019 0.000000 15 C 1.506463 2.883296 3.863349 2.492228 0.000000 16 C 3.179132 3.082862 1.392869 3.881593 4.488320 17 C 3.548474 3.650744 1.394588 3.608388 4.899364 18 C 3.669384 4.367943 5.876141 4.287802 2.216596 19 C 4.453696 4.387191 2.448134 4.900668 5.825209 20 C 4.726781 4.810169 2.437383 4.677440 6.153630 21 C 4.825357 2.530929 3.448852 6.031082 5.395851 22 C 3.914984 4.513384 6.164814 4.773009 2.435957 23 C 5.071267 5.083038 2.794535 5.211437 6.520537 24 C 4.931820 5.468718 7.001359 5.337707 3.581665 25 C 5.611320 3.470380 4.080079 6.526479 6.163700 26 C 6.157890 6.644217 8.307261 6.585643 4.723920 27 C 5.200324 5.650155 6.979107 5.400706 4.110674 28 C 7.346133 7.750739 9.398910 7.662627 5.970461 29 C 6.560688 6.914385 8.243602 6.666930 5.495765 30 C 7.522631 7.871315 9.374276 7.701494 6.296437 31 C 8.902400 9.192468 10.673755 9.013359 7.713832 32 H 1.094532 2.834800 2.622503 2.155891 2.112526 33 H 2.842382 1.091964 3.460451 4.165544 2.611368 34 H 2.740317 1.089403 2.869283 4.223358 3.036019 35 H 2.161084 4.165088 3.556299 1.090301 2.741287 36 H 2.171347 4.248368 2.721427 1.092689 3.445373 37 H 2.165022 4.705460 4.028046 1.092637 2.727306 38 H 3.219527 2.411915 2.729740 3.762242 3.743634 39 H 3.720349 3.889959 2.125982 3.579160 4.916072 40 H 5.173475 5.064201 3.423683 5.694633 6.470980 41 H 5.603592 5.722613 3.422260 5.367236 7.008676 42 H 4.977198 2.867466 3.736813 6.267803 5.543077 43 H 4.951154 5.383291 7.163003 5.818481 3.496104 44 H 6.468896 4.453235 4.880141 7.250856 7.018112 45 H 6.344751 6.866786 8.593237 6.872628 4.852660 46 H 4.541388 5.005087 6.111654 4.662581 3.697075 47 H 8.287716 8.677816 10.393232 8.627342 6.869236 48 H 7.022993 7.316354 8.477298 7.010723 6.126946 16 17 18 19 20 16 C 0.000000 17 C 2.368502 0.000000 18 C 6.615225 6.784302 0.000000 19 C 1.383465 2.781749 7.976904 0.000000 20 C 2.753856 1.390019 8.122063 2.422581 0.000000 21 C 3.473436 4.170473 6.795714 4.201557 4.803212 22 C 6.635453 7.264200 1.367347 7.989072 8.531344 23 C 2.366077 2.385655 8.623456 1.386341 1.385300 24 C 7.879599 7.753215 1.475467 9.234202 9.126159 25 C 4.651042 4.209019 7.281071 5.268675 4.871031 26 C 9.104250 9.117680 2.511696 10.470748 10.485322 27 C 8.042914 7.503233 2.479747 9.350881 8.882187 28 C 10.287660 10.100654 3.781313 11.647240 11.481718 29 C 9.357753 8.665012 3.759446 10.647812 10.032834 30 C 10.404948 9.902124 4.271122 11.731432 11.280624 31 C 11.750365 11.119283 5.707290 13.061897 12.487510 32 H 2.757338 3.819143 4.312591 3.976712 4.786827 33 H 4.134673 4.475933 3.570365 5.460826 5.728987 34 H 2.926439 4.175284 4.634279 4.212036 5.175759 35 H 4.602698 3.829867 4.089207 5.627902 4.997089 36 H 3.438126 2.974842 5.350168 4.221255 3.836556 37 H 4.602908 4.606327 4.324578 5.566837 5.565653 38 H 4.003424 2.908738 4.881778 5.057859 4.221246 39 H 3.346828 1.083176 6.569257 3.864833 2.149389 40 H 2.151842 3.864024 8.632284 1.082323 3.407485 41 H 3.836836 2.163894 8.891402 3.396702 1.083079 42 H 3.365130 4.644467 7.041049 4.019606 5.157689 43 H 7.550060 8.300585 2.210157 8.893045 9.554388 44 H 5.537440 4.751380 8.013874 6.037039 5.305499 45 H 9.247529 9.523228 2.742157 10.614269 10.863347 46 H 7.259099 6.527028 2.661613 8.524938 7.897690 47 H 11.230657 11.138094 4.658486 12.597914 12.516987 48 H 9.681016 8.733440 4.627356 10.917155 10.069148 21 22 23 24 25 21 C 0.000000 22 C 6.842547 0.000000 23 C 4.795230 8.825506 0.000000 24 C 7.788781 2.541581 9.768268 0.000000 25 C 2.085218 7.683735 5.343787 7.972055 0.000000 26 C 8.902469 3.041058 11.076368 1.399214 9.159702 27 C 7.859343 3.763413 9.697427 1.399393 7.681455 28 C 9.924936 4.421404 12.169696 2.420711 9.968013 29 C 8.997905 4.947789 10.924464 2.419518 8.624297 30 C 9.970731 5.216905 12.104447 2.795924 9.727530 31 C 11.198133 6.629601 13.374020 4.232122 10.801281 32 H 4.832069 4.227401 4.826323 5.692130 5.969694 33 H 3.248468 3.810328 6.116342 4.551629 3.879470 34 H 2.651437 4.455454 5.165071 5.885505 4.134211 35 H 6.327361 4.867281 5.765741 4.886713 6.497802 36 H 6.025882 5.795563 4.362978 6.395382 6.490901 37 H 6.911563 4.670356 5.969025 5.387631 7.549014 38 H 3.712670 5.629554 5.114116 5.542608 3.200649 39 H 4.633244 7.240564 3.373248 7.367848 4.244740 40 H 4.676236 8.493944 2.159941 9.953938 5.982962 41 H 5.621762 9.403432 2.141621 9.799495 5.366182 42 H 1.080529 6.882674 4.866937 8.155583 3.144875 43 H 7.576210 1.079677 9.793476 2.945799 8.482169 44 H 3.128636 8.526942 5.908097 8.568719 1.080122 45 H 9.117968 2.754573 11.334484 2.160321 9.600004 46 H 7.179976 4.015974 8.776907 2.142829 6.888690 47 H 10.821665 5.089058 13.168397 3.404745 10.924741 48 H 9.270962 5.886240 11.063502 3.403524 8.659602 26 27 28 29 30 26 C 0.000000 27 C 2.411913 0.000000 28 C 1.385509 2.787224 0.000000 29 C 2.784476 1.385988 2.421589 0.000000 30 C 2.408869 2.410519 1.399006 1.398630 0.000000 31 C 3.721731 3.724537 2.454819 2.456963 1.436199 32 H 6.811381 6.130499 8.076314 7.508490 8.384471 33 H 5.689158 4.754580 6.755135 5.986386 6.885298 34 H 6.947342 6.289844 8.149909 7.595316 8.438124 35 H 6.190948 4.703749 7.133336 5.882857 7.004626 36 H 7.664544 6.375787 8.723215 7.610496 8.703243 37 H 6.503769 5.618847 7.609815 6.865001 7.771192 38 H 6.895911 5.122017 7.727056 6.189113 7.423164 39 H 8.760062 6.940552 9.635399 8.009856 9.305196 40 H 11.132814 10.178180 12.358104 11.502294 12.530781 41 H 11.181155 9.428928 12.105222 10.501348 11.799268 42 H 9.202509 8.392747 10.308915 9.590739 10.487910 43 H 2.939202 4.301897 4.270230 5.304639 5.295123 44 H 9.758132 8.128658 10.457981 8.950961 10.091008 45 H 1.084915 3.400219 2.133366 3.869214 3.386606 46 H 3.388784 1.083910 3.871016 2.151268 3.398428 47 H 2.148982 3.871372 1.084181 3.402578 2.153609 48 H 3.868712 2.148559 3.402449 1.084256 2.152905 31 32 33 34 35 31 C 0.000000 32 H 9.790479 0.000000 33 H 8.197269 3.332478 0.000000 34 H 9.801050 2.605796 1.780246 0.000000 35 H 8.252176 3.059032 4.235230 4.707732 0.000000 36 H 9.987217 2.501299 4.731091 4.545651 1.777407 37 H 9.088347 2.483979 4.886615 4.858587 1.775262 38 H 8.585902 4.033812 2.539093 3.469890 3.449122 39 H 10.453649 4.263059 4.506649 4.626882 3.481527 40 H 13.887881 4.517036 6.140338 4.684933 6.513306 41 H 12.942788 5.757466 6.579510 6.179023 5.544576 42 H 11.764660 4.749455 3.647247 2.549251 6.723931 43 H 6.637181 5.165491 4.642291 5.228741 5.926143 44 H 11.068148 6.907619 4.767424 5.185516 7.107805 45 H 4.586207 6.845006 5.952060 7.002805 6.636414 46 H 4.605381 5.553644 4.212740 5.757743 3.878670 47 H 2.671306 8.957892 7.672197 9.009201 8.141059 48 H 2.674281 8.034879 6.439427 8.102917 6.118200 36 37 38 39 40 36 H 0.000000 37 H 1.773917 0.000000 38 H 3.959708 4.798148 0.000000 39 H 3.075231 4.631912 2.437005 0.000000 40 H 5.046503 6.238451 6.030782 4.947067 0.000000 41 H 4.481115 6.251045 4.775950 2.502166 4.293872 42 H 6.252575 7.041667 4.525736 5.276597 4.261150 43 H 6.837268 5.640784 6.615416 8.298545 9.329753 44 H 7.176800 8.305896 3.727456 4.627541 6.781021 45 H 7.960358 6.682894 7.453860 9.275788 11.188711 46 H 5.560667 5.036863 4.167379 5.909578 9.404236 47 H 9.700714 8.507106 8.773191 10.697984 13.271881 48 H 7.867389 7.299658 6.244384 7.973273 11.828870 41 42 43 44 45 41 H 0.000000 42 H 6.065410 0.000000 43 H 10.445802 7.548771 0.000000 44 H 5.605094 4.159722 9.327802 0.000000 45 H 11.628182 9.295347 2.303744 10.279644 0.000000 46 H 8.401292 7.780183 4.760380 7.308650 4.289944 47 H 13.160369 11.159916 4.731970 11.423395 2.460138 48 H 10.435001 9.957537 6.321233 8.863340 4.953410 46 47 48 46 H 0.000000 47 H 4.955174 0.000000 48 H 2.486961 4.295352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2831172 0.0631166 0.0600435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.7180867044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3106.6758594227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2492 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1507 415. Error on total polarization charges = 0.01043 SCF Done: E(RwB97XD) = -1794.99598123 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08832 -24.85623 -24.84732 -19.27849 -14.55649 Alpha occ. eigenvalues -- -14.49446 -14.46464 -14.46211 -14.45675 -10.40404 Alpha occ. eigenvalues -- -10.40027 -10.38816 -10.37829 -10.37794 -10.35948 Alpha occ. eigenvalues -- -10.35638 -10.35525 -10.35251 -10.35088 -10.34149 Alpha occ. eigenvalues -- -10.33693 -10.33058 -10.33007 -10.32923 -10.32417 Alpha occ. eigenvalues -- -10.32173 -10.32150 -10.31972 -10.31755 -10.31424 Alpha occ. eigenvalues -- -10.29151 -8.10784 -6.05689 -6.05323 -6.05022 Alpha occ. eigenvalues -- -1.34202 -1.33842 -1.20262 -1.14508 -1.08300 Alpha occ. eigenvalues -- -1.02167 -1.01963 -0.98463 -0.98359 -0.95863 Alpha occ. eigenvalues -- -0.92924 -0.91038 -0.90154 -0.87426 -0.86803 Alpha occ. eigenvalues -- -0.86648 -0.84653 -0.82983 -0.77250 -0.75520 Alpha occ. eigenvalues -- -0.73723 -0.73606 -0.73433 -0.72353 -0.70378 Alpha occ. eigenvalues -- -0.69690 -0.68359 -0.66112 -0.65487 -0.64127 Alpha occ. eigenvalues -- -0.63555 -0.63137 -0.61354 -0.61032 -0.59116 Alpha occ. eigenvalues -- -0.58670 -0.57765 -0.56979 -0.56612 -0.56100 Alpha occ. eigenvalues -- -0.55624 -0.54807 -0.53975 -0.53723 -0.53101 Alpha occ. eigenvalues -- -0.52633 -0.52393 -0.52190 -0.51923 -0.51252 Alpha occ. eigenvalues -- -0.50266 -0.49432 -0.49017 -0.47958 -0.47631 Alpha occ. eigenvalues -- -0.46561 -0.46293 -0.45777 -0.45385 -0.45037 Alpha occ. eigenvalues -- -0.44874 -0.44572 -0.44324 -0.44078 -0.43223 Alpha occ. eigenvalues -- -0.42311 -0.41328 -0.38870 -0.38086 -0.37788 Alpha occ. eigenvalues -- -0.37607 -0.36371 -0.35834 -0.35397 -0.34933 Alpha occ. eigenvalues -- -0.34148 -0.32647 -0.30299 Alpha virt. eigenvalues -- -0.00102 0.03785 0.05156 0.05355 0.06258 Alpha virt. eigenvalues -- 0.06845 0.08450 0.10483 0.11046 0.11705 Alpha virt. eigenvalues -- 0.15669 0.16268 0.17432 0.18121 0.18201 Alpha virt. eigenvalues -- 0.19855 0.20251 0.20723 0.21197 0.22279 Alpha virt. eigenvalues -- 0.22333 0.22866 0.23019 0.23393 0.24304 Alpha virt. eigenvalues -- 0.24768 0.24960 0.25110 0.25889 0.26091 Alpha virt. eigenvalues -- 0.26572 0.27329 0.27874 0.28312 0.28816 Alpha virt. eigenvalues -- 0.29314 0.29726 0.29974 0.31157 0.32211 Alpha virt. eigenvalues -- 0.32878 0.33032 0.33589 0.34602 0.34949 Alpha virt. eigenvalues -- 0.36525 0.37545 0.37971 0.38016 0.39837 Alpha virt. eigenvalues -- 0.40477 0.41058 0.42175 0.43053 0.44500 Alpha virt. eigenvalues -- 0.45421 0.45807 0.46635 0.47811 0.48081 Alpha virt. eigenvalues -- 0.51136 0.51569 0.51910 0.53112 0.56139 Alpha virt. eigenvalues -- 0.56381 0.57654 0.57810 0.58606 0.59574 Alpha virt. eigenvalues -- 0.59681 0.59913 0.60357 0.60869 0.61898 Alpha virt. eigenvalues -- 0.62054 0.62595 0.62757 0.62935 0.64023 Alpha virt. eigenvalues -- 0.64352 0.65080 0.65413 0.66136 0.66215 Alpha virt. eigenvalues -- 0.66431 0.66708 0.67164 0.67468 0.67928 Alpha virt. eigenvalues -- 0.68815 0.69004 0.69785 0.69943 0.70925 Alpha virt. eigenvalues -- 0.71356 0.72725 0.73051 0.73080 0.73418 Alpha virt. eigenvalues -- 0.73938 0.74288 0.74440 0.74730 0.75846 Alpha virt. eigenvalues -- 0.76572 0.77865 0.78725 0.79664 0.80346 Alpha virt. eigenvalues -- 0.80583 0.81647 0.82500 0.82840 0.83929 Alpha virt. eigenvalues -- 0.84610 0.85313 0.86180 0.86539 0.86953 Alpha virt. eigenvalues -- 0.87160 0.87676 0.88035 0.88734 0.89176 Alpha virt. eigenvalues -- 0.89532 0.90442 0.90717 0.91189 0.91699 Alpha virt. eigenvalues -- 0.91935 0.92333 0.92417 0.93692 0.94251 Alpha virt. eigenvalues -- 0.94823 0.94933 0.95954 0.96252 0.96314 Alpha virt. eigenvalues -- 0.97087 0.97495 0.98104 0.98651 0.99392 Alpha virt. eigenvalues -- 1.00356 1.01306 1.01751 1.03022 1.03712 Alpha virt. eigenvalues -- 1.03808 1.04641 1.06125 1.06379 1.06972 Alpha virt. eigenvalues -- 1.07505 1.07957 1.08467 1.09959 1.10592 Alpha virt. eigenvalues -- 1.12023 1.12637 1.13121 1.15289 1.16721 Alpha virt. eigenvalues -- 1.17910 1.19461 1.20307 1.21353 1.21856 Alpha virt. eigenvalues -- 1.23200 1.23632 1.24754 1.24901 1.25906 Alpha virt. eigenvalues -- 1.26966 1.27658 1.29224 1.29871 1.30256 Alpha virt. eigenvalues -- 1.31110 1.31223 1.32157 1.33767 1.35126 Alpha virt. eigenvalues -- 1.35920 1.36913 1.37404 1.39062 1.39447 Alpha virt. eigenvalues -- 1.40199 1.40937 1.42744 1.43498 1.44192 Alpha virt. eigenvalues -- 1.44853 1.45204 1.45480 1.46079 1.46357 Alpha virt. eigenvalues -- 1.46619 1.47224 1.47732 1.48258 1.49547 Alpha virt. eigenvalues -- 1.51081 1.51345 1.51721 1.52738 1.53527 Alpha virt. eigenvalues -- 1.54212 1.55789 1.56552 1.57297 1.58410 Alpha virt. eigenvalues -- 1.59922 1.60034 1.60116 1.61491 1.62303 Alpha virt. eigenvalues -- 1.65217 1.67285 1.68752 1.70848 1.71339 Alpha virt. eigenvalues -- 1.72733 1.74024 1.75793 1.76872 1.78591 Alpha virt. eigenvalues -- 1.80372 1.81447 1.83184 1.83483 1.83703 Alpha virt. eigenvalues -- 1.84704 1.85301 1.85493 1.86763 1.87884 Alpha virt. eigenvalues -- 1.88505 1.88847 1.89302 1.89830 1.90212 Alpha virt. eigenvalues -- 1.90442 1.91496 1.93164 1.93907 1.94549 Alpha virt. eigenvalues -- 1.95529 1.96807 1.97252 1.98425 1.99776 Alpha virt. eigenvalues -- 2.00090 2.00734 2.01050 2.01433 2.01717 Alpha virt. eigenvalues -- 2.01954 2.02492 2.03588 2.04238 2.04926 Alpha virt. eigenvalues -- 2.05098 2.05979 2.06549 2.07030 2.08363 Alpha virt. eigenvalues -- 2.09200 2.09413 2.10384 2.12256 2.13611 Alpha virt. eigenvalues -- 2.13887 2.14548 2.14841 2.15088 2.16621 Alpha virt. eigenvalues -- 2.17361 2.18000 2.18872 2.19306 2.20273 Alpha virt. eigenvalues -- 2.20789 2.21385 2.23242 2.23782 2.24629 Alpha virt. eigenvalues -- 2.26396 2.27125 2.29310 2.30264 2.31098 Alpha virt. eigenvalues -- 2.32100 2.32944 2.33219 2.33941 2.34463 Alpha virt. eigenvalues -- 2.35606 2.35903 2.36389 2.36999 2.37766 Alpha virt. eigenvalues -- 2.38530 2.39341 2.39724 2.41219 2.41651 Alpha virt. eigenvalues -- 2.43572 2.43894 2.44130 2.45628 2.46276 Alpha virt. eigenvalues -- 2.47458 2.48410 2.48565 2.49444 2.49880 Alpha virt. eigenvalues -- 2.50783 2.52616 2.53743 2.54226 2.55042 Alpha virt. eigenvalues -- 2.56335 2.57300 2.57536 2.58324 2.58833 Alpha virt. eigenvalues -- 2.59184 2.60969 2.61931 2.62422 2.64130 Alpha virt. eigenvalues -- 2.64899 2.65660 2.66376 2.66557 2.67109 Alpha virt. eigenvalues -- 2.67426 2.67985 2.68536 2.69682 2.70124 Alpha virt. eigenvalues -- 2.70440 2.72608 2.73220 2.74522 2.74564 Alpha virt. eigenvalues -- 2.75624 2.77202 2.77709 2.78165 2.78499 Alpha virt. eigenvalues -- 2.80462 2.81682 2.83170 2.84194 2.84766 Alpha virt. eigenvalues -- 2.85581 2.86695 2.88053 2.88700 2.90579 Alpha virt. eigenvalues -- 2.91753 2.91860 2.92932 2.94878 2.97423 Alpha virt. eigenvalues -- 2.98362 3.00032 3.00203 3.02084 3.03471 Alpha virt. eigenvalues -- 3.05866 3.06543 3.10436 3.13465 3.13943 Alpha virt. eigenvalues -- 3.14482 3.15691 3.17798 3.19180 3.21502 Alpha virt. eigenvalues -- 3.22534 3.26580 3.27933 3.28116 3.28651 Alpha virt. eigenvalues -- 3.32863 3.34276 3.34876 3.39613 3.40800 Alpha virt. eigenvalues -- 3.44728 3.45047 3.47676 3.48966 3.54833 Alpha virt. eigenvalues -- 3.55753 3.56415 3.56953 3.58910 3.60916 Alpha virt. eigenvalues -- 3.62888 3.64912 3.66066 3.87446 3.89185 Alpha virt. eigenvalues -- 3.92920 4.04964 4.11850 4.14365 4.17286 Alpha virt. eigenvalues -- 4.17533 4.19026 4.22849 4.24134 4.24225 Alpha virt. eigenvalues -- 4.26337 4.27576 4.32103 4.36661 4.40744 Alpha virt. eigenvalues -- 4.45368 4.45733 4.50522 4.51407 4.52742 Alpha virt. eigenvalues -- 4.53101 4.57479 4.61408 4.69173 4.72671 Alpha virt. eigenvalues -- 4.72980 4.85291 4.95219 4.99833 5.41006 Alpha virt. eigenvalues -- 5.80884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.340913 -0.000072 -0.000000 0.000011 0.000026 -0.084900 2 F -0.000072 9.110635 -0.000001 0.000014 -0.001052 -0.000000 3 F -0.000000 -0.000001 9.088292 0.000000 -0.000000 -0.000000 4 O 0.000011 0.000014 0.000000 8.223500 -0.004832 0.003418 5 N 0.000026 -0.001052 -0.000000 -0.004832 6.732637 0.000018 6 N -0.084900 -0.000000 -0.000000 0.003418 0.000018 6.861353 7 N -0.000002 -0.000005 -0.000000 -0.014246 0.268818 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.077230 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002316 0.000859 0.000000 0.225051 -0.040811 -0.003004 11 C -0.058865 -0.005587 -0.000000 -0.062882 0.003542 -0.062544 12 C 0.002659 -0.001774 -0.000000 -0.043491 0.234894 -0.003853 13 C -0.000189 -0.058079 0.000025 -0.056362 -0.010932 0.000057 14 C 0.002873 0.000083 -0.000000 -0.002817 -0.000082 -0.005363 15 C 0.308791 -0.000025 0.000000 -0.003198 0.000346 0.459719 16 C -0.000058 0.270470 0.003215 0.002972 -0.000235 -0.000002 17 C 0.000004 0.002829 0.003107 -0.006232 0.000626 0.000003 18 C -0.081052 -0.000000 -0.000000 0.000321 -0.000004 0.440328 19 C -0.000001 -0.037317 -0.036308 -0.000048 -0.000023 0.000000 20 C -0.000000 -0.000030 -0.040005 0.000981 0.000006 0.000000 21 C -0.000002 0.000395 0.000000 -0.000175 0.393580 -0.000000 22 C 0.315446 0.000000 0.000000 -0.000012 -0.000001 -0.111171 23 C -0.000000 0.002525 0.286125 -0.000015 0.000020 0.000000 24 C 0.003281 0.000000 -0.000000 0.000023 -0.000000 -0.067520 25 C 0.000000 -0.000001 0.000000 0.000179 -0.113041 -0.000000 26 C 0.000198 0.000000 0.000000 0.000000 0.000000 0.004391 27 C 0.000138 -0.000000 0.000000 -0.000119 0.000000 -0.006973 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000803 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000009 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001450 0.012128 0.000000 0.003027 -0.000006 0.003654 33 H -0.001695 0.000168 0.000000 -0.000400 -0.035527 0.002242 34 H 0.001533 0.010765 0.000000 0.003333 -0.032196 0.000185 35 H 0.000204 -0.000001 -0.000000 0.007351 -0.000002 0.007050 36 H -0.000152 0.000005 0.000000 -0.000396 -0.000001 0.000232 37 H 0.000912 -0.000000 0.000000 0.000202 0.000001 -0.000300 38 H 0.000010 0.000001 0.000000 0.292939 -0.007283 0.000012 39 H 0.000000 -0.000017 -0.000019 0.019828 0.000043 -0.000000 40 H 0.000000 -0.000611 -0.001565 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000977 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001338 -0.000000 0.000000 -0.039871 -0.000000 43 H -0.027116 0.000000 -0.000000 -0.000000 0.000000 0.003659 44 H 0.000000 -0.000000 0.000000 0.000003 0.004579 -0.000000 45 H -0.000016 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000111 -0.000000 -0.000000 0.000522 -0.000000 0.016458 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002316 -0.058865 0.002659 2 F -0.000005 0.000012 0.000000 0.000859 -0.005587 -0.001774 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014246 -0.000011 -0.000000 0.225051 -0.062882 -0.043491 5 N 0.268818 -0.077230 0.000000 -0.040811 0.003542 0.234894 6 N 0.000002 0.000000 -0.000000 -0.003004 -0.062544 -0.003853 7 N 6.815517 -0.065706 -0.000000 -0.000773 0.000049 -0.054565 8 N -0.065706 6.741091 0.000000 -0.000126 0.000000 0.005234 9 N -0.000000 0.000000 6.695178 -0.000000 0.000000 0.000000 10 C -0.000773 -0.000126 -0.000000 4.914394 0.355571 0.340562 11 C 0.000049 0.000000 0.000000 0.355571 5.115058 -0.051586 12 C -0.054565 0.005234 0.000000 0.340562 -0.051586 5.028229 13 C -0.001038 -0.000661 -0.000000 0.285145 -0.066487 -0.068069 14 C -0.000001 -0.000000 -0.000000 -0.044123 0.353602 0.004915 15 C -0.000017 0.000000 0.000000 -0.040229 0.321087 -0.007598 16 C 0.000032 -0.000183 0.000000 -0.050230 0.000068 -0.004935 17 C 0.000772 -0.000132 -0.000000 -0.041231 -0.003332 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0.000000 35 H -0.000000 -0.000000 0.000000 0.000129 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000085 -0.000000 -0.000000 0.000000 0.000000 43 H 0.459268 -0.000000 0.001693 -0.000009 -0.000001 0.000000 44 H -0.000000 0.490632 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001693 -0.000000 0.527666 -0.000117 -0.003638 0.000013 46 H -0.000009 -0.000000 -0.000117 0.518753 0.000012 -0.003734 47 H -0.000001 0.000000 -0.003638 0.000012 0.508526 -0.000118 48 H 0.000000 0.000000 0.000013 -0.003734 -0.000118 0.510797 Mulliken charges: 1 1 S 0.280760 2 F -0.307655 3 F -0.301889 4 O -0.588444 5 N -0.276005 6 N -0.457840 7 N -0.326596 8 N -0.511679 9 N -0.518314 10 C 0.244230 11 C -0.131339 12 C -0.106956 13 C -0.006503 14 C -0.359018 15 C 0.046526 16 C 0.337718 17 C -0.150222 18 C 0.245758 19 C -0.246321 20 C -0.194784 21 C 0.261729 22 C -0.382415 23 C 0.368011 24 C 0.068032 25 C 0.201434 26 C -0.160304 27 C -0.150008 28 C -0.122352 29 C -0.118000 30 C 0.044287 31 C 0.267668 32 H 0.150634 33 H 0.188616 34 H 0.177361 35 H 0.152525 36 H 0.134733 37 H 0.138886 38 H 0.347908 39 H 0.160139 40 H 0.182196 41 H 0.167119 42 H 0.202785 43 H 0.202206 44 H 0.176757 45 H 0.157872 46 H 0.163232 47 H 0.174539 48 H 0.172985 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.280760 2 F -0.307655 3 F -0.301889 4 O -0.240536 5 N -0.276005 6 N -0.457840 7 N -0.326596 8 N -0.511679 9 N -0.518314 10 C 0.244230 11 C 0.019295 12 C 0.259021 13 C -0.006503 14 C 0.067125 15 C 0.046526 16 C 0.337718 17 C 0.009917 18 C 0.245758 19 C -0.064125 20 C -0.027666 21 C 0.464514 22 C -0.180209 23 C 0.368011 24 C 0.068032 25 C 0.378191 26 C -0.002432 27 C 0.013224 28 C 0.052187 29 C 0.054985 30 C 0.044287 31 C 0.267668 Electronic spatial extent (au): = 17233.9374 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8958 Y= -3.4485 Z= 5.3857 Tot= 8.0540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.3547 YY= -189.7673 ZZ= -165.6862 XY= -5.4648 XZ= 26.3900 YZ= -6.3065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4186 YY= 12.1687 ZZ= 36.2499 XY= -5.4648 XZ= 26.3900 YZ= -6.3065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -589.0630 YYY= 10.5867 ZZZ= -38.3292 XYY= 10.7981 XXY= -157.8767 XXZ= 225.9591 XZZ= -30.5587 YZZ= 13.5725 YYZ= -34.5260 XYZ= 21.3089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25306.8870 YYYY= -2850.8014 ZZZZ= -1917.9521 XXXY= -738.2171 XXXZ= 1659.8398 YYYX= 371.9797 YYYZ= 88.6952 ZZZX= 51.7917 ZZZY= 174.3862 XXYY= -3856.7709 XXZZ= -3361.7380 YYZZ= -787.6321 XXYZ= 101.3684 YYXZ= 62.6749 ZZXY= -35.9759 N-N= 3.106675859423D+03 E-N=-1.041397951262D+04 KE= 1.781681967292D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001131576 0.000512539 -0.001384744 2 9 -0.000396450 0.000008797 -0.001800480 3 9 -0.002469623 -0.000233045 -0.000650349 4 8 0.001345619 0.001324905 -0.001863390 5 7 -0.002186151 0.000963411 0.000821918 6 7 0.000948557 0.000319667 -0.001889332 7 7 -0.000935410 0.001334436 0.000345555 8 7 -0.000418916 0.001303704 -0.001207440 9 7 0.001331110 0.000476605 -0.000645028 10 6 -0.001341727 -0.000811504 0.002167042 11 6 -0.000503751 0.000008898 0.000529821 12 6 0.000321259 -0.001280279 0.000839315 13 6 0.000284348 0.000159043 -0.000564495 14 6 -0.000236911 -0.000037150 0.000478984 15 6 -0.001852134 -0.000827490 0.002476852 16 6 0.000392921 -0.000376503 0.002145474 17 6 0.000625311 0.000005231 0.000237454 18 6 0.000237748 -0.000082780 0.000740133 19 6 -0.000797146 -0.000034723 -0.000043225 20 6 -0.001043397 0.000114823 -0.000876092 21 6 0.001966844 -0.004429042 0.002770773 22 6 -0.000022403 -0.000164398 0.000074177 23 6 0.003631002 0.000253460 0.001115277 24 6 -0.000595257 0.000006492 0.000220789 25 6 0.001225711 0.001432993 -0.002975870 26 6 0.000517662 -0.000604556 0.001216210 27 6 0.000426725 0.000076466 -0.000228492 28 6 0.001333245 -0.000133691 0.000759926 29 6 -0.000223898 0.000809055 -0.002172286 30 6 -0.000405348 -0.000143937 0.000213504 31 6 -0.002223600 -0.000709290 0.000891292 32 1 0.000426734 -0.000005836 -0.000517891 33 1 -0.000357263 0.000339617 0.000449899 34 1 0.000270351 0.000433131 -0.000265134 35 1 -0.000105051 -0.000474881 -0.000415802 36 1 0.000137175 -0.000072713 -0.000052613 37 1 -0.000149740 0.000118555 0.000006441 38 1 -0.000662015 -0.000187527 -0.000417655 39 1 -0.000613456 0.000161731 -0.000375023 40 1 0.000098508 -0.000032226 0.000262350 41 1 0.000310257 0.000041661 -0.000252162 42 1 0.000344934 -0.000045032 0.000093243 43 1 -0.000048861 -0.000165771 0.000322884 44 1 0.000090002 0.000108394 -0.000317927 45 1 0.000239710 0.000330964 -0.000302532 46 1 0.000820770 0.000484974 -0.000409777 47 1 -0.000406554 -0.000232662 0.000472820 48 1 -0.000463019 -0.000044516 -0.000024393 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429042 RMS 0.001021134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003822088 RMS 0.000646314 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00292 0.00344 0.00680 Eigenvalues --- 0.01062 0.01090 0.01241 0.01383 0.01610 Eigenvalues --- 0.01610 0.01651 0.01689 0.01710 0.01789 Eigenvalues --- 0.02001 0.02100 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02190 0.02190 0.02193 0.02205 Eigenvalues --- 0.02216 0.02219 0.02240 0.02245 0.02250 Eigenvalues --- 0.02274 0.02276 0.02279 0.02291 0.02387 Eigenvalues --- 0.02485 0.02537 0.02569 0.03808 0.04422 Eigenvalues --- 0.04777 0.04988 0.05427 0.05635 0.05698 Eigenvalues --- 0.05787 0.06239 0.06920 0.09251 0.12646 Eigenvalues --- 0.15998 0.15999 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 0.16533 Eigenvalues --- 0.16863 0.16981 0.18217 0.22000 0.22007 Eigenvalues --- 0.22377 0.22970 0.23130 0.23505 0.23683 Eigenvalues --- 0.23937 0.24000 0.24617 0.24778 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26873 0.27762 0.28891 Eigenvalues --- 0.29249 0.30076 0.31709 0.33103 0.34294 Eigenvalues --- 0.34504 0.34510 0.34587 0.34778 0.34882 Eigenvalues --- 0.35094 0.35407 0.35485 0.35494 0.35526 Eigenvalues --- 0.35613 0.35625 0.35715 0.35930 0.35980 Eigenvalues --- 0.36033 0.38561 0.40111 0.41943 0.42545 Eigenvalues --- 0.43044 0.43268 0.45110 0.45753 0.45800 Eigenvalues --- 0.46788 0.46868 0.47440 0.47498 0.47605 Eigenvalues --- 0.47793 0.48067 0.48251 0.49440 0.51675 Eigenvalues --- 0.52928 0.53969 0.54812 0.57770 0.58409 Eigenvalues --- 0.61337 0.65797 1.28240 RFO step: Lambda=-6.32057670D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07276928 RMS(Int)= 0.00147113 Iteration 2 RMS(Cart)= 0.00272084 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00100 0.00000 -0.00320 -0.00320 3.30076 R2 3.24638 -0.00092 0.00000 -0.00317 -0.00318 3.24321 R3 2.56060 -0.00183 0.00000 -0.00338 -0.00338 2.55722 R4 2.52750 0.00256 0.00000 0.00443 0.00443 2.53193 R5 2.65149 0.00255 0.00000 0.00564 0.00564 2.65713 R6 1.83721 -0.00004 0.00000 -0.00007 -0.00007 1.83714 R7 2.55584 0.00177 0.00000 0.00289 0.00289 2.55873 R8 2.73556 0.00061 0.00000 0.00159 0.00159 2.73715 R9 2.53819 -0.00230 0.00000 -0.00420 -0.00420 2.53399 R10 2.44617 0.00258 0.00000 0.00397 0.00398 2.45014 R11 2.60405 0.00157 0.00000 0.00337 0.00337 2.60741 R12 2.49908 -0.00086 0.00000 -0.00144 -0.00144 2.49764 R13 2.49408 0.00382 0.00000 0.00639 0.00639 2.50047 R14 2.55890 0.00151 0.00000 0.00309 0.00309 2.56198 R15 2.19080 0.00155 0.00000 0.00121 0.00121 2.19201 R16 2.94671 0.00071 0.00000 0.00264 0.00264 2.94935 R17 2.92662 0.00053 0.00000 0.00192 0.00192 2.92854 R18 2.90230 0.00014 0.00000 0.00047 0.00047 2.90277 R19 2.89486 0.00026 0.00000 0.00088 0.00088 2.89574 R20 2.84680 0.00081 0.00000 0.00255 0.00255 2.84935 R21 2.06837 -0.00062 0.00000 -0.00179 -0.00179 2.06657 R22 2.06351 -0.00023 0.00000 -0.00068 -0.00068 2.06284 R23 2.05867 -0.00048 0.00000 -0.00136 -0.00136 2.05731 R24 2.63214 0.00040 0.00000 0.00087 0.00087 2.63301 R25 2.63539 0.00062 0.00000 0.00137 0.00137 2.63676 R26 2.06037 0.00005 0.00000 0.00014 0.00014 2.06051 R27 2.06488 -0.00009 0.00000 -0.00027 -0.00027 2.06461 R28 2.06478 -0.00015 0.00000 -0.00044 -0.00044 2.06434 R29 2.61437 0.00011 0.00000 0.00020 0.00020 2.61457 R30 2.62676 0.00025 0.00000 0.00054 0.00054 2.62730 R31 2.04691 -0.00010 0.00000 -0.00029 -0.00029 2.04661 R32 2.58391 -0.00008 0.00000 -0.00029 -0.00030 2.58361 R33 2.78823 0.00040 0.00000 0.00113 0.00113 2.78936 R34 2.61980 0.00004 0.00000 0.00005 0.00005 2.61986 R35 2.04529 0.00013 0.00000 0.00038 0.00038 2.04567 R36 2.61784 0.00014 0.00000 0.00029 0.00029 2.61812 R37 2.04672 0.00014 0.00000 0.00039 0.00039 2.04711 R38 2.04190 -0.00004 0.00000 -0.00010 -0.00010 2.04180 R39 2.04029 0.00022 0.00000 0.00061 0.00061 2.04091 R40 2.64413 0.00107 0.00000 0.00233 0.00233 2.64647 R41 2.64447 0.00146 0.00000 0.00319 0.00319 2.64766 R42 2.04113 0.00030 0.00000 0.00083 0.00083 2.04197 R43 2.61823 -0.00026 0.00000 -0.00052 -0.00052 2.61771 R44 2.05019 -0.00041 0.00000 -0.00115 -0.00115 2.04904 R45 2.61914 -0.00045 0.00000 -0.00094 -0.00094 2.61819 R46 2.04829 -0.00046 0.00000 -0.00129 -0.00129 2.04700 R47 2.64374 0.00108 0.00000 0.00237 0.00237 2.64610 R48 2.04881 -0.00008 0.00000 -0.00023 -0.00023 2.04857 R49 2.64303 0.00069 0.00000 0.00151 0.00151 2.64454 R50 2.04895 -0.00000 0.00000 -0.00001 -0.00001 2.04894 R51 2.71402 -0.00094 0.00000 -0.00234 -0.00234 2.71168 A1 1.55845 0.00110 0.00000 0.00329 0.00330 1.56175 A2 1.87784 -0.00007 0.00000 -0.00044 -0.00044 1.87740 A3 2.09540 0.00004 0.00000 0.00075 0.00075 2.09615 A4 1.90896 0.00062 0.00000 0.00200 0.00199 1.91095 A5 2.27108 -0.00066 0.00000 -0.00206 -0.00206 2.26902 A6 1.95549 -0.00068 0.00000 -0.00131 -0.00131 1.95418 A7 1.78950 0.00156 0.00000 0.00524 0.00524 1.79474 A8 1.78867 0.00125 0.00000 0.00713 0.00712 1.79579 A9 1.87492 0.00061 0.00000 0.00587 0.00586 1.88079 A10 1.90145 -0.00002 0.00000 0.00084 0.00083 1.90228 A11 1.93076 -0.00051 0.00000 -0.00520 -0.00520 1.92556 A12 1.92493 -0.00026 0.00000 -0.00005 -0.00005 1.92487 A13 1.90748 -0.00017 0.00000 -0.00170 -0.00169 1.90579 A14 1.92378 0.00034 0.00000 0.00035 0.00035 1.92413 A15 1.94117 0.00021 0.00000 0.00383 0.00379 1.94495 A16 1.95599 0.00036 0.00000 0.00639 0.00637 1.96236 A17 1.85677 -0.00012 0.00000 -0.00280 -0.00279 1.85398 A18 1.92366 -0.00006 0.00000 0.00279 0.00275 1.92641 A19 1.90601 -0.00035 0.00000 -0.00834 -0.00833 1.89767 A20 1.87740 -0.00007 0.00000 -0.00278 -0.00277 1.87463 A21 1.93398 -0.00038 0.00000 -0.00151 -0.00151 1.93248 A22 1.89845 -0.00031 0.00000 -0.00415 -0.00414 1.89430 A23 1.88031 0.00011 0.00000 0.00018 0.00018 1.88048 A24 1.89405 0.00058 0.00000 0.00463 0.00463 1.89868 A25 1.94716 0.00024 0.00000 0.00272 0.00272 1.94987 A26 1.90931 -0.00026 0.00000 -0.00215 -0.00216 1.90715 A27 2.14859 -0.00049 0.00000 -0.00202 -0.00202 2.14657 A28 2.10376 0.00045 0.00000 0.00172 0.00172 2.10548 A29 2.03083 0.00004 0.00000 0.00030 0.00030 2.03114 A30 1.91742 0.00096 0.00000 0.00678 0.00677 1.92419 A31 1.92912 0.00003 0.00000 -0.00021 -0.00021 1.92890 A32 1.92044 -0.00025 0.00000 -0.00199 -0.00199 1.91844 A33 1.90273 -0.00042 0.00000 -0.00178 -0.00179 1.90094 A34 1.89941 -0.00027 0.00000 -0.00092 -0.00092 1.89849 A35 1.89425 -0.00006 0.00000 -0.00200 -0.00200 1.89225 A36 1.98608 -0.00056 0.00000 -0.00159 -0.00160 1.98448 A37 2.11604 -0.00018 0.00000 -0.00105 -0.00108 2.11496 A38 2.18106 0.00074 0.00000 0.00266 0.00263 2.18369 A39 2.08232 -0.00012 0.00000 -0.00050 -0.00050 2.08182 A40 2.04158 0.00014 0.00000 0.00054 0.00054 2.04211 A41 2.15927 -0.00001 0.00000 -0.00001 -0.00002 2.15925 A42 2.13214 0.00003 0.00000 0.00031 0.00031 2.13245 A43 2.05324 0.00071 0.00000 0.00435 0.00434 2.05758 A44 2.09778 -0.00073 0.00000 -0.00462 -0.00463 2.09315 A45 2.00225 0.00014 0.00000 0.00065 0.00064 2.00289 A46 2.06900 0.00136 0.00000 0.00541 0.00541 2.07440 A47 2.21183 -0.00149 0.00000 -0.00598 -0.00598 2.20585 A48 2.04817 -0.00030 0.00000 -0.00141 -0.00141 2.04676 A49 2.11288 -0.00010 0.00000 -0.00087 -0.00087 2.11200 A50 2.12214 0.00040 0.00000 0.00229 0.00228 2.12442 A51 2.06896 -0.00047 0.00000 -0.00205 -0.00205 2.06691 A52 2.12213 -0.00015 0.00000 -0.00136 -0.00136 2.12077 A53 2.09210 0.00062 0.00000 0.00340 0.00340 2.09550 A54 1.93071 -0.00140 0.00000 -0.00579 -0.00580 1.92491 A55 2.13981 0.00042 0.00000 0.00114 0.00114 2.14095 A56 2.21266 0.00098 0.00000 0.00465 0.00466 2.21732 A57 1.92247 0.00000 0.00000 -0.00102 -0.00102 1.92145 A58 2.11293 -0.00029 0.00000 -0.00128 -0.00127 2.11166 A59 2.24770 0.00029 0.00000 0.00228 0.00228 2.24999 A60 2.06983 -0.00022 0.00000 -0.00087 -0.00087 2.06896 A61 2.08636 -0.00050 0.00000 -0.00198 -0.00198 2.08438 A62 2.12700 0.00072 0.00000 0.00285 0.00285 2.12985 A63 2.12525 -0.00132 0.00000 -0.00531 -0.00531 2.11994 A64 2.08022 0.00128 0.00000 0.00506 0.00506 2.08528 A65 2.07772 0.00004 0.00000 0.00025 0.00025 2.07797 A66 2.00675 -0.00203 0.00000 -0.00844 -0.00844 1.99830 A67 2.12263 0.00083 0.00000 0.00310 0.00310 2.12573 A68 2.15379 0.00119 0.00000 0.00534 0.00534 2.15913 A69 2.10748 -0.00013 0.00000 -0.00045 -0.00045 2.10704 A70 2.09977 0.00034 0.00000 0.00193 0.00193 2.10170 A71 2.07583 -0.00020 0.00000 -0.00145 -0.00145 2.07439 A72 2.10492 0.00043 0.00000 0.00203 0.00203 2.10695 A73 2.07236 0.00072 0.00000 0.00481 0.00481 2.07717 A74 2.10590 -0.00115 0.00000 -0.00684 -0.00684 2.09906 A75 2.09066 -0.00053 0.00000 -0.00222 -0.00222 2.08845 A76 2.10245 -0.00041 0.00000 -0.00310 -0.00310 2.09934 A77 2.09006 0.00094 0.00000 0.00532 0.00532 2.09538 A78 2.09290 -0.00101 0.00000 -0.00450 -0.00450 2.08841 A79 2.10093 0.00003 0.00000 -0.00072 -0.00072 2.10020 A80 2.08936 0.00098 0.00000 0.00522 0.00521 2.09457 A81 2.09263 0.00120 0.00000 0.00490 0.00490 2.09753 A82 2.09353 -0.00035 0.00000 -0.00146 -0.00147 2.09207 A83 2.09702 -0.00085 0.00000 -0.00343 -0.00343 2.09359 A84 3.14024 0.00006 0.00000 0.00339 0.00339 3.14362 A85 3.14086 -0.00000 0.00000 -0.00026 -0.00026 3.14060 D1 0.00697 -0.00004 0.00000 -0.00063 -0.00063 0.00634 D2 -3.13308 -0.00019 0.00000 -0.01253 -0.01250 3.13760 D3 -0.00645 0.00008 0.00000 0.00366 0.00367 -0.00278 D4 3.12260 0.00006 0.00000 0.00268 0.00268 3.12527 D5 -2.81356 -0.00052 0.00000 -0.02913 -0.02914 -2.84269 D6 -0.72837 -0.00049 0.00000 -0.02536 -0.02536 -0.75373 D7 1.38894 -0.00040 0.00000 -0.02766 -0.02766 1.36128 D8 3.03445 -0.00008 0.00000 -0.00140 -0.00142 3.03304 D9 0.01316 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-0.00495 -3.13263 D28 -0.00823 0.00001 0.00000 -0.00025 -0.00024 -0.00847 D29 3.13958 0.00000 0.00000 0.00046 0.00046 3.14004 D30 -0.88913 -0.00021 0.00000 -0.05341 -0.05341 -0.94254 D31 1.27301 0.00014 0.00000 -0.04216 -0.04214 1.23086 D32 -2.96286 0.00018 0.00000 -0.04376 -0.04376 -3.00662 D33 -2.95924 -0.00040 0.00000 -0.05787 -0.05788 -3.01711 D34 -0.79711 -0.00006 0.00000 -0.04662 -0.04661 -0.84371 D35 1.25021 -0.00002 0.00000 -0.04822 -0.04823 1.20199 D36 1.20642 -0.00055 0.00000 -0.05717 -0.05718 1.14924 D37 -2.91463 -0.00020 0.00000 -0.04592 -0.04592 -2.96055 D38 -0.86731 -0.00017 0.00000 -0.04753 -0.04753 -0.91485 D39 1.24007 -0.00052 0.00000 -0.03561 -0.03561 1.20447 D40 -0.84327 -0.00027 0.00000 -0.03252 -0.03251 -0.87578 D41 -2.94806 -0.00048 0.00000 -0.03459 -0.03459 -2.98266 D42 -2.98929 0.00006 0.00000 -0.02801 -0.02801 -3.01730 D43 1.21055 0.00031 0.00000 -0.02492 -0.02491 1.18564 D44 -0.89424 0.00011 0.00000 -0.02699 -0.02699 -0.92124 D45 -0.88149 -0.00009 0.00000 -0.02993 -0.02993 -0.91142 D46 -2.96484 0.00015 0.00000 -0.02684 -0.02684 -2.99167 D47 1.21356 -0.00005 0.00000 -0.02891 -0.02892 1.18464 D48 -3.04800 -0.00013 0.00000 -0.07739 -0.07739 -3.12538 D49 0.09296 -0.00012 0.00000 -0.07696 -0.07696 0.01600 D50 1.17427 -0.00047 0.00000 -0.08042 -0.08042 1.09385 D51 -1.96796 -0.00046 0.00000 -0.07999 -0.07999 -2.04795 D52 -0.94395 -0.00025 0.00000 -0.07949 -0.07949 -1.02344 D53 2.19701 -0.00025 0.00000 -0.07906 -0.07906 2.11795 D54 1.11582 0.00029 0.00000 0.01015 0.01016 1.12598 D55 -0.98463 0.00017 0.00000 0.00813 0.00813 -0.97650 D56 -3.07650 0.00040 0.00000 0.01202 0.01202 -3.06448 D57 -1.06457 -0.00029 0.00000 -0.00291 -0.00290 -1.06747 D58 3.11816 -0.00040 0.00000 -0.00493 -0.00493 3.11323 D59 1.02630 -0.00018 0.00000 -0.00104 -0.00104 1.02526 D60 -3.12340 0.00005 0.00000 0.00386 0.00386 -3.11954 D61 1.05933 -0.00007 0.00000 0.00183 0.00183 1.06116 D62 -1.03253 0.00016 0.00000 0.00572 0.00572 -1.02681 D63 1.92321 -0.00003 0.00000 0.00783 0.00783 1.93104 D64 -1.21666 -0.00020 0.00000 -0.00544 -0.00546 -1.22212 D65 -2.18808 0.00046 0.00000 0.01951 0.01952 -2.16856 D66 0.95523 0.00029 0.00000 0.00624 0.00624 0.96147 D67 -0.11171 -0.00004 0.00000 0.00937 0.00938 -0.10234 D68 3.03160 -0.00022 0.00000 -0.00390 -0.00391 3.02769 D69 0.00127 -0.00014 0.00000 -0.00621 -0.00621 -0.00494 D70 3.13598 -0.00002 0.00000 -0.00098 -0.00098 3.13500 D71 -3.13971 -0.00015 0.00000 -0.00662 -0.00662 3.13685 D72 -0.00500 -0.00003 0.00000 -0.00139 -0.00140 -0.00640 D73 -3.13832 0.00003 0.00000 0.00127 0.00128 -3.13704 D74 0.01189 -0.00008 0.00000 -0.00368 -0.00369 0.00820 D75 0.00268 0.00003 0.00000 0.00167 0.00168 0.00435 D76 -3.13030 -0.00007 0.00000 -0.00328 -0.00329 -3.13359 D77 3.13809 0.00013 0.00000 0.00585 0.00585 -3.13924 D78 -0.00155 0.00010 0.00000 0.00436 0.00436 0.00281 D79 0.00323 0.00002 0.00000 0.00074 0.00074 0.00397 D80 -3.13641 -0.00002 0.00000 -0.00075 -0.00075 -3.13716 D81 0.00120 -0.00003 0.00000 -0.00133 -0.00133 -0.00013 D82 -3.14144 -0.00002 0.00000 -0.00089 -0.00089 3.14086 D83 3.13397 0.00009 0.00000 0.00379 0.00378 3.13774 D84 -0.00867 0.00010 0.00000 0.00423 0.00422 -0.00445 D85 0.00502 -0.00011 0.00000 -0.00602 -0.00602 -0.00100 D86 -3.12278 -0.00009 0.00000 -0.00490 -0.00489 -3.12768 D87 3.13044 -0.00000 0.00000 0.00004 0.00002 3.13046 D88 0.00263 0.00002 0.00000 0.00116 0.00115 0.00379 D89 -2.94443 0.00007 0.00000 0.00522 0.00522 -2.93920 D90 0.19943 0.00009 0.00000 0.00612 0.00612 0.20555 D91 0.21389 -0.00003 0.00000 -0.00100 -0.00100 0.21289 D92 -2.92543 -0.00001 0.00000 -0.00010 -0.00010 -2.92554 D93 3.14106 0.00002 0.00000 0.00103 0.00103 -3.14110 D94 0.00103 -0.00001 0.00000 -0.00031 -0.00031 0.00072 D95 -0.00250 0.00006 0.00000 0.00253 0.00253 0.00003 D96 3.14066 0.00003 0.00000 0.00118 0.00119 -3.14134 D97 3.14002 -0.00002 0.00000 -0.00075 -0.00075 3.13927 D98 -0.00315 0.00001 0.00000 0.00061 0.00060 -0.00254 D99 -0.00054 -0.00003 0.00000 -0.00118 -0.00118 -0.00172 D100 3.13947 0.00001 0.00000 0.00018 0.00018 3.13965 D101 -3.12909 -0.00001 0.00000 -0.00055 -0.00054 -3.12963 D102 0.02756 -0.00008 0.00000 -0.00339 -0.00339 0.02417 D103 0.01024 -0.00003 0.00000 -0.00144 -0.00143 0.00881 D104 -3.11630 -0.00009 0.00000 -0.00428 -0.00427 -3.12057 D105 3.13055 0.00002 0.00000 0.00117 0.00117 3.13172 D106 -0.01077 0.00008 0.00000 0.00366 0.00367 -0.00710 D107 -0.00884 0.00004 0.00000 0.00205 0.00205 -0.00679 D108 3.13303 0.00010 0.00000 0.00454 0.00455 3.13758 D109 -0.00455 -0.00001 0.00000 -0.00018 -0.00017 -0.00472 D110 -3.13937 -0.00003 0.00000 -0.00120 -0.00120 -3.14057 D111 3.12219 0.00006 0.00000 0.00265 0.00265 3.12485 D112 -0.01263 0.00004 0.00000 0.00163 0.00163 -0.01100 D113 0.00179 -0.00002 0.00000 -0.00106 -0.00107 0.00072 D114 -3.13868 0.00001 0.00000 0.00056 0.00055 -3.13812 D115 -3.14009 -0.00008 0.00000 -0.00360 -0.00359 3.13950 D116 0.00263 -0.00005 0.00000 -0.00198 -0.00197 0.00066 D117 -0.00265 0.00002 0.00000 0.00118 0.00117 -0.00148 D118 -3.14073 -0.00001 0.00000 -0.00054 -0.00054 -3.14127 D119 3.13222 0.00004 0.00000 0.00216 0.00216 3.13439 D120 -0.00585 0.00001 0.00000 0.00045 0.00045 -0.00540 D121 0.00402 -0.00001 0.00000 -0.00056 -0.00056 0.00346 D122 -3.14109 0.00003 0.00000 0.00116 0.00116 -3.13993 D123 -3.13869 -0.00005 0.00000 -0.00218 -0.00218 -3.14087 D124 -0.00062 -0.00001 0.00000 -0.00046 -0.00046 -0.00108 Item Value Threshold Converged? Maximum Force 0.003822 0.000002 NO RMS Force 0.000646 0.000001 NO Maximum Displacement 0.425959 0.000006 NO RMS Displacement 0.073013 0.000004 NO Predicted change in Energy=-3.392843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.775605 -1.682902 2.620612 2 9 0 -3.551193 -1.135547 1.733813 3 9 0 -6.968487 -1.003795 -1.456334 4 8 0 -0.814474 0.258964 -1.229612 5 7 0 -2.124955 2.035852 0.716559 6 7 0 1.551833 -1.049321 0.265032 7 7 0 -1.805742 2.749600 -0.388903 8 7 0 -3.650213 3.596649 0.586385 9 7 0 8.620223 0.968952 -1.717587 10 6 0 -1.519898 -0.209887 -0.107273 11 6 0 -0.883441 -1.568913 0.321499 12 6 0 -1.393711 0.827364 1.037199 13 6 0 -2.997797 -0.433721 -0.461189 14 6 0 -0.835136 -2.558331 -0.847623 15 6 0 0.489279 -1.397627 0.921332 16 6 0 -3.940307 -0.878858 0.463415 17 6 0 -3.463525 -0.193373 -1.754337 18 6 0 2.662256 -0.978175 1.080937 19 6 0 -5.276082 -1.078287 0.163076 20 6 0 -4.794943 -0.380079 -2.108480 21 6 0 -3.229533 2.549408 1.277147 22 6 0 2.430395 -1.289464 2.391870 23 6 0 -5.680188 -0.819720 -1.137640 24 6 0 3.954295 -0.575017 0.491983 25 6 0 -2.750305 3.673392 -0.424712 26 6 0 5.154898 -0.712515 1.199730 27 6 0 3.984768 -0.038909 -0.802112 28 6 0 6.357247 -0.316087 0.637523 29 6 0 5.181728 0.358785 -1.375440 30 6 0 6.373591 0.222881 -0.654750 31 6 0 7.616646 0.634617 -1.241602 32 1 0 -1.532394 -1.977823 1.100972 33 1 0 -0.340220 1.082929 1.165440 34 1 0 -1.786622 0.441079 1.976154 35 1 0 -0.175568 -2.184544 -1.631311 36 1 0 -1.833641 -2.706143 -1.265704 37 1 0 -0.459011 -3.524136 -0.502526 38 1 0 -1.015944 1.204856 -1.328714 39 1 0 -2.749928 0.146212 -2.494874 40 1 0 -5.972080 -1.421887 0.917648 41 1 0 -5.144976 -0.189472 -3.115780 42 1 0 -3.677016 2.135764 2.169380 43 1 0 3.123343 -1.296765 3.220225 44 1 0 -2.782780 4.424673 -1.200686 45 1 0 5.159282 -1.142686 2.195046 46 1 0 3.056141 0.063626 -1.350312 47 1 0 7.282524 -0.426653 1.191435 48 1 0 5.197651 0.775850 -2.376142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450527 0.000000 3 F 8.778020 4.676782 0.000000 4 O 4.596023 4.268041 6.286322 0.000000 5 N 5.086039 3.623083 6.117248 2.943174 0.000000 6 N 2.559827 5.310897 8.692584 3.089495 4.820885 7 N 5.947067 4.758875 6.471578 2.809390 1.354023 8 N 7.183286 4.870326 6.028908 4.741244 2.186194 9 N 9.348280 12.825149 15.715212 9.473949 11.068974 10 C 3.857520 2.893545 5.668984 1.406090 2.467415 11 C 2.837490 3.049481 6.364577 2.398299 3.832983 12 C 3.676216 2.998836 6.375655 2.407702 1.448437 13 C 5.029564 2.369987 4.132999 2.416027 2.871887 14 C 3.922948 4.008128 6.356501 2.843149 5.021635 15 C 1.746687 4.129676 7.837517 3.011749 4.320293 16 C 5.247839 1.353222 3.587606 3.732534 3.443127 17 C 6.271292 3.614217 3.609757 2.738141 3.586996 18 C 2.535092 6.249637 9.959399 4.353942 5.668732 19 C 6.559569 2.333609 2.343560 4.861457 4.464729 20 C 7.422443 4.108633 2.353426 4.126126 4.576725 21 C 5.979839 3.727050 5.837547 4.166831 1.340929 22 C 1.716231 6.019645 10.160181 5.103131 5.883503 23 C 7.519761 3.588538 1.339838 4.984695 4.922604 24 C 3.982781 7.628151 11.103466 5.138149 6.619996 25 C 7.099009 5.331655 6.382271 4.006697 2.091674 26 C 4.705185 8.732709 12.414346 6.517582 7.796360 27 C 4.971568 8.026471 11.015117 4.827443 6.628703 28 C 6.079108 10.002527 13.506753 7.433066 8.802591 29 C 6.288946 9.389589 12.226647 5.998806 7.783099 30 C 6.759989 10.298150 13.422307 7.211106 8.797308 31 C 8.190692 11.692185 14.678440 8.439493 10.034771 32 H 2.779054 2.277162 6.086021 3.309116 4.075351 33 H 3.318495 3.943987 7.427116 2.576841 2.072399 34 H 3.389931 2.378695 6.381329 3.354873 2.060181 35 H 4.385799 4.880502 6.896995 2.557400 5.208104 36 H 4.791518 3.796558 5.413037 3.135580 5.147888 37 H 3.829936 4.502017 7.045222 3.868702 5.930852 38 H 5.210180 4.613463 6.350370 0.972174 2.470547 39 H 6.476361 4.490738 4.494144 2.315077 3.778179 40 H 6.964156 2.570760 2.608336 5.834114 5.176559 41 H 8.377935 5.191700 2.596551 4.744678 5.362781 42 H 5.883167 3.302578 5.816907 4.823865 2.128278 43 H 2.453673 6.839945 11.126593 6.142292 6.702187 44 H 8.035353 6.333860 6.859575 4.607406 3.132894 45 H 4.437293 8.722681 12.666280 7.026996 8.083881 46 H 4.900964 7.389635 10.081855 3.877420 5.916535 47 H 6.779433 10.870425 14.506381 8.478970 9.736021 48 H 7.111083 9.853296 12.329968 6.142260 8.048165 6 7 8 9 10 6 N 0.000000 7 N 5.112019 0.000000 8 N 6.982089 2.251832 0.000000 9 N 7.613563 10.660059 12.758396 0.000000 10 C 3.206055 2.986567 4.416912 10.334642 0.000000 11 C 2.490727 4.472680 5.865852 10.045808 1.560729 12 C 3.576929 2.428689 3.600551 10.386904 1.549719 13 C 4.648170 3.399964 4.215085 11.769640 1.536081 14 C 3.035249 5.415407 6.918440 10.129284 2.555819 15 C 1.296560 4.917655 6.495411 8.869997 2.550597 16 C 5.498365 4.295174 4.486584 12.881696 2.575187 17 C 5.473967 3.643315 4.458486 12.139577 2.547701 18 C 1.379784 6.001646 7.811585 6.864431 4.415034 19 C 6.828737 5.196216 4.967662 14.171640 3.864729 20 C 6.809038 4.656947 4.938326 13.488490 3.841838 21 C 6.069323 2.200677 1.323192 12.324081 3.528906 22 C 2.313652 6.480092 8.006726 7.765439 4.797501 23 C 7.370368 5.320900 5.157264 14.423503 4.329153 24 C 2.459328 6.708731 8.674113 5.388592 5.518987 25 C 6.425586 1.321693 1.355743 11.759015 4.085893 26 C 3.737536 7.934765 9.822171 4.831827 6.820101 27 C 2.842341 6.440227 8.569605 4.831286 5.550980 28 C 4.875284 8.779885 10.745295 3.509833 7.912990 29 C 4.224932 7.450771 9.609146 3.508934 6.844225 30 C 5.070882 8.564839 10.648913 2.594918 7.924278 31 C 6.472059 9.694413 11.792254 1.159961 9.245340 32 H 3.327667 4.964169 5.985373 10.940904 2.141404 33 H 2.989496 2.709526 4.196444 9.413521 2.163980 34 H 4.036646 3.305015 3.919445 11.055532 2.198991 35 H 2.805131 5.342923 7.100248 9.344405 2.833582 36 H 4.068126 5.525820 6.815816 11.090257 2.769782 37 H 3.279839 6.417660 7.878773 10.202779 3.502278 38 H 3.770254 1.973134 4.040748 9.646896 1.935817 39 H 5.248954 3.479113 4.712768 11.426347 2.709322 40 H 7.561348 6.038770 5.539540 15.019850 4.726662 41 H 7.550925 5.217709 5.502277 13.884437 4.710915 42 H 6.411877 3.228510 2.154247 12.949597 3.916425 43 H 3.356195 7.327671 8.761488 7.728593 5.814914 44 H 7.134549 2.102252 2.152135 11.926343 4.926415 45 H 4.092354 8.386790 10.131944 5.634342 7.126165 46 H 2.472029 5.637080 7.823568 5.649205 4.749746 47 H 5.838387 9.756159 11.665238 3.492786 8.900352 48 H 4.857884 7.542700 9.747726 3.490699 7.158555 11 12 13 14 15 11 C 0.000000 12 C 2.552400 0.000000 13 C 2.524235 2.531520 0.000000 14 C 1.532361 3.915034 3.056207 0.000000 15 C 1.507813 2.917133 3.873006 2.496100 0.000000 16 C 3.136996 3.118585 1.393329 3.765838 4.483307 17 C 3.585811 3.621976 1.395314 3.650149 4.922814 18 C 3.673920 4.439905 5.891586 4.295113 2.218838 19 C 4.422793 4.412301 2.448623 4.788950 5.823771 20 C 4.755835 4.787650 2.438479 4.691973 6.175611 21 C 4.835078 2.528488 3.460430 6.028000 5.434634 22 C 3.917402 4.576012 6.191729 4.771586 2.437645 23 C 5.069433 5.081013 2.793170 5.155716 6.529599 24 C 4.941719 5.555637 7.018553 5.354132 3.587111 25 C 5.614604 3.475256 4.114725 6.533078 6.166196 26 C 6.161675 6.729184 8.324831 6.593876 4.723863 27 C 5.225215 5.749916 7.002022 5.438845 4.127326 28 C 7.355067 7.845035 9.420077 7.678782 5.973552 29 C 6.586493 7.019743 8.268527 6.707519 5.511735 30 C 7.538441 7.972394 9.396355 7.729042 6.303587 31 C 8.919098 9.296054 10.696578 9.043382 7.720600 32 H 1.093583 2.809337 2.640455 2.149460 2.110938 33 H 2.835417 1.091606 3.465381 4.190005 2.626940 34 H 2.755664 1.088682 2.858822 4.227943 3.110179 35 H 2.166461 4.204332 3.521298 1.090374 2.752680 36 H 2.171494 4.240586 2.677014 1.092544 3.448377 37 H 2.163806 4.709562 3.999726 1.092402 2.729224 38 H 3.230256 2.425439 2.713904 3.798121 3.755173 39 H 3.789114 3.844325 2.129234 3.700597 4.954429 40 H 5.125549 5.102439 3.424036 5.549404 6.461406 41 H 5.646098 5.687985 3.422994 5.415787 7.035818 42 H 4.994333 2.864826 3.739450 6.262038 5.603614 43 H 4.952877 5.448055 7.194860 5.814507 3.497624 44 H 6.468972 4.458506 4.919053 7.258121 7.007746 45 H 6.340848 6.939988 8.607912 6.869857 4.847295 46 H 4.580442 5.107317 6.139060 4.719046 3.726179 47 H 8.291233 8.767748 10.412311 8.637026 6.867600 48 H 7.053713 7.422911 8.502675 7.060288 6.145413 16 17 18 19 20 16 C 0.000000 17 C 2.369733 0.000000 18 C 6.632122 6.795579 0.000000 19 C 1.383571 2.782967 7.991852 0.000000 20 C 2.755690 1.390305 8.132645 2.424657 0.000000 21 C 3.594492 4.094814 6.869899 4.311577 4.742877 22 C 6.668837 7.289084 1.367189 8.025080 8.560703 23 C 2.365176 2.384579 8.633861 1.386370 1.385451 24 C 7.900499 7.759875 1.476065 9.249936 9.129599 25 C 4.788304 4.150718 7.293825 5.413271 4.842133 26 C 9.126477 9.125417 2.509571 10.488745 10.490667 27 C 8.069318 7.510503 2.485384 9.368843 8.882922 28 C 10.314390 10.108592 3.779939 11.667921 11.485468 29 C 9.387474 8.671150 3.764172 10.667614 10.030814 30 C 10.432670 9.907129 4.269561 11.750606 11.278875 31 C 11.779680 11.122889 5.704495 13.081651 12.483133 32 H 2.722545 3.881535 4.312167 3.962829 4.847432 33 H 4.159577 4.461960 3.642822 5.480723 5.718698 34 H 2.944312 4.138972 4.754809 4.215691 5.138923 35 H 4.501773 3.845850 4.106685 5.518956 4.982209 36 H 3.281290 3.034682 5.357769 4.067152 3.858776 37 H 4.477718 4.657050 4.327999 5.443287 5.591466 38 H 4.013165 2.850764 4.909298 5.058355 4.171437 39 H 3.349515 1.083022 6.583495 3.865948 2.146711 40 H 2.151583 3.865436 8.647271 1.082521 3.410054 41 H 3.838895 2.163520 8.898728 3.399717 1.083285 42 H 3.473843 4.567933 7.146167 4.112468 5.087172 43 H 7.594064 8.327699 2.211482 8.941154 9.588257 44 H 5.677723 4.700669 8.002811 6.193462 5.287583 45 H 9.266643 9.531612 2.739241 10.631551 10.871454 46 H 7.288907 6.537227 2.674223 8.545188 7.900076 47 H 11.255508 11.144935 4.654381 12.617477 12.520256 48 H 9.710995 8.737392 4.632087 10.935471 10.062790 21 22 23 24 25 21 C 0.000000 22 C 6.929237 0.000000 23 C 4.815385 8.857745 0.000000 24 C 7.873112 2.538164 9.774396 0.000000 25 C 2.095071 7.707317 5.411149 7.990054 0.000000 26 C 8.996933 3.029353 11.084849 1.400449 9.185163 27 C 7.941589 3.765832 9.702248 1.401079 7.699663 28 C 10.026292 4.409690 12.178041 2.421240 9.999590 29 C 9.087593 4.947644 10.928249 2.421951 8.649142 30 C 10.068015 5.207482 12.108417 2.793677 9.757275 31 C 11.298235 6.618263 13.376535 4.228634 10.833981 32 H 4.838093 4.224210 4.853533 5.695831 5.978901 33 H 3.242093 3.848205 6.118783 4.652439 3.879123 34 H 2.648708 4.577208 5.142488 6.016090 4.140131 35 H 6.340042 4.876290 5.692741 4.914745 6.511572 36 H 6.002951 5.793689 4.286130 6.413374 6.499693 37 H 6.908760 4.660467 5.914214 5.400335 7.553840 38 H 3.674004 5.651693 5.088279 5.584457 3.149428 39 H 4.498168 7.264791 3.370688 7.374828 4.089813 40 H 4.839627 8.531849 2.161484 9.971524 6.176053 41 H 5.519801 9.430293 2.143992 9.795985 5.281857 42 H 1.080474 7.005866 4.866617 8.270363 3.154744 43 H 7.676434 1.080001 9.834669 2.941888 8.513975 44 H 3.139405 8.528482 5.991878 8.558633 1.080561 45 H 9.211206 2.739910 11.344832 2.162097 9.623893 46 H 7.252058 4.028193 8.783449 2.146764 6.899418 47 H 10.925549 5.072341 13.176153 3.404167 10.958101 48 H 9.354649 5.887034 11.063775 3.405424 8.681811 26 27 28 29 30 26 C 0.000000 27 C 2.414606 0.000000 28 C 1.385235 2.788913 0.000000 29 C 2.789248 1.385489 2.426792 0.000000 30 C 2.408168 2.407639 1.400258 1.399429 0.000000 31 C 3.719553 3.719856 2.453780 2.454144 1.434959 32 H 6.806660 6.149812 8.076050 7.528066 8.392273 33 H 5.781099 4.882141 6.862361 6.121467 7.009139 34 H 7.079428 6.423246 8.287812 7.732907 8.576615 35 H 6.212530 4.753915 7.163547 5.935874 7.045626 36 H 7.674151 6.417393 8.742156 7.656450 8.735623 37 H 6.505295 5.655416 7.619230 6.903404 7.794084 38 H 6.938922 5.179902 7.780958 6.255331 7.484900 39 H 8.767769 6.946642 9.641902 8.013082 9.307552 40 H 11.153135 10.198481 12.381986 11.525471 12.553616 41 H 11.179651 9.419551 12.099771 10.486667 11.785757 42 H 9.330360 8.500700 10.442442 9.705708 10.613649 43 H 2.924203 4.301564 4.253259 5.300748 5.280991 44 H 9.754969 8.116780 10.459154 8.944013 10.089213 45 H 1.084306 3.403052 2.131727 3.873408 3.385359 46 H 3.392623 1.083228 3.872076 2.146129 3.393323 47 H 2.146761 3.872954 1.084058 3.408681 2.157882 48 H 3.873489 2.147670 3.408690 1.084251 2.156802 31 32 33 34 35 31 C 0.000000 32 H 9.798848 0.000000 33 H 8.325055 3.285367 0.000000 34 H 9.940465 2.584891 1.778006 0.000000 35 H 8.295669 3.057627 4.304104 4.743753 0.000000 36 H 10.023432 2.494465 4.743188 4.518502 1.776216 37 H 9.113599 2.472739 4.901150 4.861001 1.774544 38 H 8.651842 4.037269 2.586943 3.478426 3.505115 39 H 10.453472 4.350175 4.481298 4.583121 3.578477 40 H 13.912046 4.478112 6.168740 4.702035 6.377962 41 H 12.924807 5.833519 6.559995 6.132204 5.556885 42 H 11.892647 4.760515 3.640133 2.546151 6.735760 43 H 6.620265 5.160519 4.677751 5.354958 5.933664 44 H 11.068615 6.917590 4.767799 5.191691 7.117916 45 H 4.583447 6.831763 6.021459 7.127539 6.647338 46 H 4.597396 5.588467 4.347787 5.887291 3.946792 47 H 2.675369 8.950815 7.770826 9.144296 8.165856 48 H 2.675567 8.060182 6.580662 8.236177 6.179821 36 37 38 39 40 36 H 0.000000 37 H 1.772333 0.000000 38 H 3.996062 4.832818 0.000000 39 H 3.238267 4.763319 2.342510 0.000000 40 H 4.852114 6.068796 6.042285 4.948385 0.000000 41 H 4.552071 6.317226 4.710271 2.496891 4.297847 42 H 6.216261 7.037692 4.492723 5.154908 4.414864 43 H 6.832393 5.626128 6.639628 8.321049 9.383189 44 H 7.193999 8.310890 3.674958 4.470036 6.988650 45 H 7.957523 6.671837 7.487407 9.285053 11.207896 46 H 5.620387 5.093827 4.229037 5.918385 9.426514 47 H 9.712779 8.508541 8.824826 10.703604 13.294735 48 H 7.924419 7.348343 6.315847 7.973365 11.850822 41 42 43 44 45 41 H 0.000000 42 H 5.957730 0.000000 43 H 10.475502 7.689696 0.000000 44 H 5.526110 4.170865 9.336037 0.000000 45 H 11.631475 9.424917 2.284684 10.276323 0.000000 46 H 8.392810 7.875113 4.769171 7.289315 4.295108 47 H 13.154889 11.297517 4.708702 11.426633 2.455218 48 H 10.413878 10.063343 6.318054 8.853411 4.957621 46 47 48 46 H 0.000000 47 H 4.956124 0.000000 48 H 2.479043 4.303523 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2796127 0.0628337 0.0596764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.4874869319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3100.4455050212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-20989.chk" B after Tr= 0.010178 -0.011367 -0.011085 Rot= 0.999999 0.000957 0.000199 -0.000726 Ang= 0.14 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3407 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2416 766. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99599989 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037093 0.000018989 -0.000401606 2 9 -0.000453016 0.001006496 -0.000416646 3 9 -0.000851224 -0.000146997 -0.000222968 4 8 0.000834775 -0.001385641 0.000193190 5 7 -0.000379093 0.000849242 -0.000406109 6 7 0.000850384 0.000607119 -0.000573099 7 7 0.000266239 -0.000550299 -0.000583121 8 7 -0.001264610 0.001484130 0.000142193 9 7 0.000151270 0.000000120 0.000010499 10 6 -0.000247660 -0.001076691 0.000096536 11 6 -0.000034290 0.000637747 0.000093227 12 6 0.000559046 -0.000780476 -0.000679374 13 6 -0.000178374 0.000289412 -0.000237949 14 6 0.000224267 0.000343232 0.000150267 15 6 -0.000399029 0.000033779 0.000575818 16 6 0.000368197 -0.000073361 0.001230137 17 6 0.000298222 0.000516947 0.000672262 18 6 -0.000256907 -0.000496303 -0.000527952 19 6 -0.000515735 -0.000064430 -0.000359075 20 6 -0.000574174 0.000041523 -0.000135783 21 6 0.000689435 -0.000304722 -0.001399163 22 6 -0.000241190 0.000148275 0.000225641 23 6 0.001362891 0.000257711 0.000442110 24 6 -0.000354491 0.000194368 -0.000288055 25 6 -0.000320910 -0.001201175 0.001957614 26 6 -0.000140836 -0.000072529 0.000015186 27 6 -0.000173073 -0.000425236 0.000906277 28 6 0.000247994 0.000186879 -0.000327326 29 6 0.000324666 0.000188519 -0.000261651 30 6 -0.000025998 -0.000154170 0.000397960 31 6 -0.000104191 0.000051422 -0.000183290 32 1 0.000615867 0.000051701 -0.000485214 33 1 0.000075429 -0.000068463 0.000265434 34 1 -0.000487628 -0.000432335 0.000371799 35 1 0.000072444 -0.000023398 -0.000319801 36 1 0.000092504 -0.000027822 0.000001340 37 1 0.000093384 -0.000016906 -0.000047330 38 1 0.000535971 0.000665868 0.000391404 39 1 -0.000457759 -0.000449526 -0.000367924 40 1 0.000072002 -0.000036947 -0.000017787 41 1 0.000124578 0.000004742 0.000053423 42 1 -0.000080377 0.000322077 -0.000061373 43 1 -0.000208876 0.000018019 0.000069190 44 1 -0.000027961 -0.000132728 0.000151166 45 1 0.000067205 0.000031071 -0.000072543 46 1 -0.000088331 0.000042697 -0.000119129 47 1 -0.000063919 -0.000008408 -0.000024112 48 1 -0.000034212 -0.000063519 0.000105706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957614 RMS 0.000492353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002276976 RMS 0.000459864 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.87D-05 DEPred=-3.39D-04 R= 5.50D-02 Trust test= 5.50D-02 RLast= 2.70D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00563 0.00686 Eigenvalues --- 0.01065 0.01090 0.01231 0.01385 0.01609 Eigenvalues --- 0.01610 0.01684 0.01705 0.01744 0.01791 Eigenvalues --- 0.02000 0.02095 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02187 0.02189 0.02202 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02262 Eigenvalues --- 0.02276 0.02279 0.02290 0.02367 0.02422 Eigenvalues --- 0.02484 0.02542 0.02567 0.03732 0.04504 Eigenvalues --- 0.04821 0.04988 0.05406 0.05608 0.05671 Eigenvalues --- 0.05767 0.06393 0.06985 0.09203 0.12612 Eigenvalues --- 0.14513 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16883 Eigenvalues --- 0.16982 0.17915 0.18330 0.21809 0.22000 Eigenvalues --- 0.22335 0.22593 0.23346 0.23641 0.23865 Eigenvalues --- 0.23914 0.24048 0.24523 0.24644 0.24843 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25986 0.27293 0.28171 0.28949 Eigenvalues --- 0.29244 0.29973 0.31774 0.32845 0.34242 Eigenvalues --- 0.34502 0.34510 0.34588 0.34779 0.34970 Eigenvalues --- 0.35125 0.35387 0.35486 0.35492 0.35528 Eigenvalues --- 0.35614 0.35630 0.35716 0.35931 0.35991 Eigenvalues --- 0.36035 0.38482 0.40063 0.41919 0.42556 Eigenvalues --- 0.42957 0.43197 0.44416 0.45675 0.45826 Eigenvalues --- 0.46793 0.46885 0.47337 0.47453 0.47594 Eigenvalues --- 0.47796 0.48100 0.48253 0.49410 0.51718 Eigenvalues --- 0.52941 0.53290 0.54923 0.56347 0.58339 Eigenvalues --- 0.61071 0.65306 1.28017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.44596490D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34881 0.65119 Iteration 1 RMS(Cart)= 0.05721732 RMS(Int)= 0.00111254 Iteration 2 RMS(Cart)= 0.00191764 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30076 -0.00050 0.00208 -0.00426 -0.00218 3.29858 R2 3.24321 -0.00037 0.00207 -0.00402 -0.00195 3.24126 R3 2.55722 -0.00071 0.00220 -0.00432 -0.00212 2.55510 R4 2.53193 0.00089 -0.00288 0.00557 0.00268 2.53461 R5 2.65713 -0.00002 -0.00367 0.00608 0.00241 2.65954 R6 1.83714 0.00049 0.00005 0.00039 0.00044 1.83758 R7 2.55873 -0.00085 -0.00188 0.00237 0.00049 2.55922 R8 2.73715 0.00101 -0.00103 0.00303 0.00200 2.73915 R9 2.53399 0.00020 0.00274 -0.00436 -0.00162 2.53237 R10 2.45014 0.00063 -0.00259 0.00478 0.00219 2.45233 R11 2.60741 -0.00043 -0.00219 0.00322 0.00103 2.60844 R12 2.49764 0.00042 0.00094 -0.00122 -0.00028 2.49736 R13 2.50047 -0.00013 -0.00416 0.00681 0.00265 2.50312 R14 2.56198 -0.00058 -0.00201 0.00279 0.00078 2.56276 R15 2.19201 0.00013 -0.00079 0.00136 0.00057 2.19258 R16 2.94935 -0.00112 -0.00172 0.00077 -0.00095 2.94840 R17 2.92854 -0.00083 -0.00125 0.00058 -0.00067 2.92787 R18 2.90277 0.00043 -0.00031 0.00125 0.00095 2.90372 R19 2.89574 -0.00001 -0.00057 0.00094 0.00037 2.89611 R20 2.84935 -0.00052 -0.00166 0.00194 0.00028 2.84964 R21 2.06657 -0.00073 0.00117 -0.00300 -0.00184 2.06474 R22 2.06284 0.00009 0.00044 -0.00060 -0.00016 2.06267 R23 2.05731 0.00065 0.00089 -0.00054 0.00034 2.05765 R24 2.63301 0.00044 -0.00057 0.00145 0.00089 2.63390 R25 2.63676 0.00004 -0.00089 0.00155 0.00066 2.63742 R26 2.06051 0.00026 -0.00009 0.00053 0.00044 2.06095 R27 2.06461 -0.00008 0.00018 -0.00042 -0.00024 2.06437 R28 2.06434 0.00003 0.00029 -0.00043 -0.00014 2.06420 R29 2.61457 0.00023 -0.00013 0.00047 0.00034 2.61491 R30 2.62730 0.00019 -0.00035 0.00077 0.00042 2.62772 R31 2.04661 -0.00019 0.00019 -0.00058 -0.00039 2.04622 R32 2.58361 0.00031 0.00020 -0.00004 0.00016 2.58377 R33 2.78936 -0.00025 -0.00074 0.00087 0.00013 2.78949 R34 2.61986 -0.00037 -0.00004 -0.00035 -0.00039 2.61947 R35 2.04567 -0.00005 -0.00024 0.00034 0.00010 2.04576 R36 2.61812 -0.00029 -0.00019 -0.00003 -0.00022 2.61791 R37 2.04711 -0.00009 -0.00025 0.00030 0.00004 2.04715 R38 2.04180 -0.00015 0.00007 -0.00032 -0.00025 2.04155 R39 2.04091 -0.00008 -0.00040 0.00055 0.00015 2.04106 R40 2.64647 0.00009 -0.00152 0.00263 0.00111 2.64757 R41 2.64766 -0.00064 -0.00208 0.00273 0.00066 2.64831 R42 2.04197 -0.00019 -0.00054 0.00063 0.00009 2.04205 R43 2.61771 0.00027 0.00034 -0.00027 0.00007 2.61778 R44 2.04904 -0.00008 0.00075 -0.00135 -0.00060 2.04844 R45 2.61819 0.00032 0.00061 -0.00069 -0.00008 2.61812 R46 2.04700 0.00014 0.00084 -0.00120 -0.00036 2.04665 R47 2.64610 -0.00030 -0.00154 0.00225 0.00070 2.64681 R48 2.04857 -0.00007 0.00015 -0.00034 -0.00019 2.04838 R49 2.64454 -0.00007 -0.00098 0.00156 0.00058 2.64511 R50 2.04894 -0.00012 0.00001 -0.00019 -0.00018 2.04876 R51 2.71168 0.00012 0.00153 -0.00238 -0.00085 2.71083 A1 1.56175 -0.00009 -0.00215 0.00334 0.00119 1.56294 A2 1.87740 0.00006 0.00029 -0.00029 -0.00000 1.87740 A3 2.09615 0.00067 -0.00049 0.00209 0.00160 2.09775 A4 1.91095 -0.00021 -0.00129 0.00158 0.00029 1.91124 A5 2.26902 -0.00047 0.00134 -0.00324 -0.00190 2.26712 A6 1.95418 -0.00050 0.00085 -0.00233 -0.00148 1.95270 A7 1.79474 -0.00079 -0.00341 0.00396 0.00055 1.79529 A8 1.79579 -0.00163 -0.00464 0.00418 -0.00045 1.79534 A9 1.88079 -0.00187 -0.00382 0.00041 -0.00342 1.87737 A10 1.90228 0.00095 -0.00054 0.00234 0.00180 1.90408 A11 1.92556 0.00104 0.00338 0.00005 0.00343 1.92899 A12 1.92487 0.00041 0.00003 -0.00067 -0.00062 1.92425 A13 1.90579 0.00177 0.00110 0.00449 0.00558 1.91137 A14 1.92413 -0.00228 -0.00023 -0.00645 -0.00668 1.91745 A15 1.94495 0.00012 -0.00247 0.00388 0.00143 1.94639 A16 1.96236 -0.00045 -0.00414 0.00437 0.00025 1.96260 A17 1.85398 0.00027 0.00182 -0.00050 0.00131 1.85529 A18 1.92641 0.00005 -0.00179 0.00189 0.00013 1.92654 A19 1.89767 0.00002 0.00543 -0.00736 -0.00194 1.89573 A20 1.87463 0.00001 0.00181 -0.00316 -0.00136 1.87327 A21 1.93248 -0.00016 0.00098 -0.00211 -0.00113 1.93135 A22 1.89430 0.00044 0.00270 -0.00066 0.00204 1.89634 A23 1.88048 -0.00022 -0.00011 -0.00284 -0.00296 1.87752 A24 1.89868 0.00016 -0.00301 0.00721 0.00419 1.90287 A25 1.94987 -0.00021 -0.00177 0.00028 -0.00149 1.94839 A26 1.90715 0.00001 0.00140 -0.00205 -0.00063 1.90652 A27 2.14657 -0.00087 0.00132 -0.00399 -0.00270 2.14387 A28 2.10548 0.00107 -0.00112 0.00394 0.00279 2.10827 A29 2.03114 -0.00020 -0.00020 0.00005 -0.00016 2.03097 A30 1.92419 0.00024 -0.00441 0.00808 0.00367 1.92786 A31 1.92890 0.00002 0.00014 -0.00017 -0.00003 1.92888 A32 1.91844 0.00000 0.00130 -0.00215 -0.00085 1.91760 A33 1.90094 -0.00014 0.00116 -0.00236 -0.00120 1.89974 A34 1.89849 -0.00012 0.00060 -0.00136 -0.00076 1.89773 A35 1.89225 -0.00002 0.00130 -0.00224 -0.00094 1.89131 A36 1.98448 0.00036 0.00104 -0.00097 0.00008 1.98456 A37 2.11496 -0.00048 0.00070 -0.00217 -0.00146 2.11350 A38 2.18369 0.00012 -0.00171 0.00302 0.00132 2.18502 A39 2.08182 0.00009 0.00033 -0.00041 -0.00009 2.08173 A40 2.04211 -0.00007 -0.00035 0.00038 0.00002 2.04213 A41 2.15925 -0.00002 0.00001 0.00002 0.00003 2.15928 A42 2.13245 0.00003 -0.00020 0.00044 0.00024 2.13269 A43 2.05758 0.00057 -0.00283 0.00646 0.00363 2.06121 A44 2.09315 -0.00060 0.00301 -0.00690 -0.00389 2.08926 A45 2.00289 0.00017 -0.00042 0.00100 0.00059 2.00348 A46 2.07440 -0.00033 -0.00352 0.00518 0.00166 2.07607 A47 2.20585 0.00016 0.00389 -0.00615 -0.00226 2.20359 A48 2.04676 -0.00002 0.00092 -0.00160 -0.00068 2.04608 A49 2.11200 -0.00003 0.00057 -0.00104 -0.00047 2.11153 A50 2.12442 0.00005 -0.00149 0.00264 0.00115 2.12558 A51 2.06691 0.00002 0.00133 -0.00225 -0.00092 2.06600 A52 2.12077 -0.00012 0.00088 -0.00178 -0.00089 2.11988 A53 2.09550 0.00009 -0.00222 0.00402 0.00181 2.09731 A54 1.92491 0.00111 0.00378 -0.00387 -0.00009 1.92482 A55 2.14095 -0.00026 -0.00074 0.00095 0.00019 2.14114 A56 2.21732 -0.00085 -0.00303 0.00290 -0.00014 2.21718 A57 1.92145 0.00006 0.00067 -0.00105 -0.00038 1.92107 A58 2.11166 -0.00023 0.00083 -0.00201 -0.00118 2.11048 A59 2.24999 0.00017 -0.00149 0.00307 0.00158 2.25156 A60 2.06896 -0.00009 0.00057 -0.00107 -0.00050 2.06846 A61 2.08438 -0.00010 0.00129 -0.00229 -0.00100 2.08337 A62 2.12985 0.00019 -0.00186 0.00336 0.00150 2.13135 A63 2.11994 0.00040 0.00346 -0.00493 -0.00147 2.11847 A64 2.08528 -0.00028 -0.00330 0.00493 0.00163 2.08691 A65 2.07797 -0.00012 -0.00016 0.00000 -0.00016 2.07781 A66 1.99830 0.00153 0.00550 -0.00583 -0.00033 1.99797 A67 2.12573 -0.00074 -0.00202 0.00180 -0.00022 2.12551 A68 2.15913 -0.00079 -0.00348 0.00404 0.00056 2.15969 A69 2.10704 0.00005 0.00029 -0.00036 -0.00007 2.10696 A70 2.10170 0.00004 -0.00125 0.00223 0.00098 2.10268 A71 2.07439 -0.00010 0.00094 -0.00184 -0.00090 2.07349 A72 2.10695 0.00014 -0.00132 0.00246 0.00114 2.10809 A73 2.07717 -0.00000 -0.00313 0.00527 0.00214 2.07931 A74 2.09906 -0.00013 0.00446 -0.00774 -0.00328 2.09578 A75 2.08845 0.00000 0.00144 -0.00236 -0.00092 2.08753 A76 2.09934 -0.00002 0.00202 -0.00343 -0.00141 2.09793 A77 2.09538 0.00002 -0.00347 0.00580 0.00233 2.09771 A78 2.08841 0.00001 0.00293 -0.00486 -0.00193 2.08647 A79 2.10020 -0.00004 0.00047 -0.00089 -0.00042 2.09979 A80 2.09457 0.00003 -0.00340 0.00575 0.00235 2.09692 A81 2.09753 -0.00009 -0.00319 0.00514 0.00195 2.09948 A82 2.09207 0.00013 0.00095 -0.00133 -0.00038 2.09169 A83 2.09359 -0.00004 0.00223 -0.00380 -0.00157 2.09202 A84 3.14362 -0.00018 -0.00221 -0.00194 -0.00415 3.13948 A85 3.14060 0.00003 0.00017 0.00067 0.00084 3.14144 D1 0.00634 0.00003 0.00041 0.00025 0.00066 0.00700 D2 3.13760 0.00003 0.00814 -0.01197 -0.00384 3.13376 D3 -0.00278 -0.00011 -0.00239 0.00102 -0.00137 -0.00415 D4 3.12527 -0.00004 -0.00174 0.00166 -0.00008 3.12519 D5 -2.84269 0.00102 0.01897 -0.01391 0.00507 -2.83763 D6 -0.75373 0.00097 0.01651 -0.01315 0.00336 -0.75037 D7 1.36128 -0.00059 0.01801 -0.01961 -0.00160 1.35968 D8 3.03304 0.00007 0.00092 0.00063 0.00156 3.03460 D9 0.00654 0.00020 0.00431 -0.00257 0.00176 0.00830 D10 -1.04177 -0.00013 0.00290 -0.00214 0.00077 -1.04101 D11 1.04111 0.00025 0.00148 0.00502 0.00650 1.04761 D12 3.10435 0.00037 0.00455 0.00067 0.00522 3.10957 D13 1.95801 -0.00025 -0.00153 0.00228 0.00076 1.95877 D14 -2.24229 0.00013 -0.00295 0.00944 0.00649 -2.23580 D15 -0.17905 0.00025 0.00013 0.00509 0.00521 -0.17384 D16 -0.01242 -0.00024 -0.00466 0.00239 -0.00226 -0.01467 D17 3.13230 0.00001 -0.00517 0.00814 0.00298 3.13528 D18 -3.02393 -0.00019 -0.00063 -0.00174 -0.00236 -3.02629 D19 0.12078 0.00006 -0.00113 0.00400 0.00287 0.12366 D20 -0.00799 0.00007 0.00169 -0.00144 0.00026 -0.00773 D21 -3.13877 0.00007 -0.00639 0.01138 0.00499 -3.13378 D22 0.00587 -0.00016 -0.00368 0.00231 -0.00138 0.00449 D23 -3.12641 -0.00006 -0.00014 -0.00067 -0.00079 -3.12721 D24 0.00130 -0.00011 -0.00280 0.00206 -0.00073 0.00057 D25 3.13613 -0.00005 -0.00236 0.00280 0.00044 3.13657 D26 0.01226 0.00015 0.00269 -0.00101 0.00168 0.01393 D27 -3.13263 -0.00011 0.00323 -0.00708 -0.00384 -3.13648 D28 -0.00847 -0.00002 0.00015 -0.00071 -0.00056 -0.00902 D29 3.14004 -0.00008 -0.00030 -0.00145 -0.00175 3.13828 D30 -0.94254 -0.00004 0.03478 -0.03286 0.00193 -0.94061 D31 1.23086 -0.00022 0.02744 -0.02404 0.00340 1.23426 D32 -3.00662 -0.00029 0.02850 -0.02580 0.00269 -3.00393 D33 -3.01711 -0.00030 0.03769 -0.03555 0.00215 -3.01497 D34 -0.84371 -0.00048 0.03035 -0.02673 0.00361 -0.84010 D35 1.20199 -0.00055 0.03140 -0.02849 0.00291 1.20490 D36 1.14924 0.00112 0.03724 -0.03002 0.00723 1.15646 D37 -2.96055 0.00094 0.02990 -0.02120 0.00869 -2.95185 D38 -0.91485 0.00087 0.03095 -0.02296 0.00799 -0.90685 D39 1.20447 0.00121 0.02319 0.00941 0.03260 1.23707 D40 -0.87578 0.00067 0.02117 0.00699 0.02816 -0.84762 D41 -2.98266 0.00068 0.02253 0.00457 0.02710 -2.95555 D42 -3.01730 -0.00025 0.01824 0.01092 0.02916 -2.98814 D43 1.18564 -0.00079 0.01622 0.00850 0.02472 1.21036 D44 -0.92124 -0.00078 0.01758 0.00608 0.02366 -0.89758 D45 -0.91142 0.00075 0.01949 0.01190 0.03140 -0.88002 D46 -2.99167 0.00021 0.01747 0.00948 0.02696 -2.96471 D47 1.18464 0.00022 0.01883 0.00706 0.02590 1.21054 D48 -3.12538 0.00062 0.05039 0.03567 0.08607 -3.03931 D49 0.01600 0.00022 0.05011 0.02226 0.07238 0.08838 D50 1.09385 0.00120 0.05237 0.03242 0.08478 1.17863 D51 -2.04795 0.00080 0.05209 0.01901 0.07109 -1.97686 D52 -1.02344 0.00099 0.05176 0.03444 0.08620 -0.93723 D53 2.11795 0.00059 0.05148 0.02103 0.07251 2.19046 D54 1.12598 -0.00033 -0.00661 0.00345 -0.00316 1.12281 D55 -0.97650 -0.00033 -0.00529 0.00125 -0.00404 -0.98055 D56 -3.06448 -0.00032 -0.00783 0.00551 -0.00232 -3.06680 D57 -1.06747 0.00013 0.00189 -0.00654 -0.00464 -1.07212 D58 3.11323 0.00013 0.00321 -0.00874 -0.00552 3.10771 D59 1.02526 0.00014 0.00068 -0.00448 -0.00380 1.02145 D60 -3.11954 0.00008 -0.00251 0.00059 -0.00192 -3.12147 D61 1.06116 0.00008 -0.00119 -0.00161 -0.00280 1.05836 D62 -1.02681 0.00009 -0.00372 0.00264 -0.00108 -1.02789 D63 1.93104 0.00002 -0.00510 0.00597 0.00087 1.93191 D64 -1.22212 0.00003 0.00355 -0.00774 -0.00418 -1.22630 D65 -2.16856 -0.00012 -0.01271 0.01576 0.00304 -2.16552 D66 0.96147 -0.00011 -0.00406 0.00205 -0.00201 0.95946 D67 -0.10234 -0.00006 -0.00611 0.00609 -0.00002 -0.10236 D68 3.02769 -0.00005 0.00254 -0.00762 -0.00507 3.02262 D69 -0.00494 0.00035 0.00404 -0.00199 0.00207 -0.00287 D70 3.13500 -0.00017 0.00064 -0.00737 -0.00670 3.12830 D71 3.13685 0.00073 0.00431 0.01089 0.01520 -3.13114 D72 -0.00640 0.00022 0.00091 0.00551 0.00642 0.00003 D73 -3.13704 0.00015 -0.00083 0.00723 0.00642 -3.13063 D74 0.00820 0.00042 0.00240 0.00813 0.01057 0.01877 D75 0.00435 -0.00022 -0.00109 -0.00533 -0.00642 -0.00207 D76 -3.13359 0.00004 0.00214 -0.00442 -0.00227 -3.13586 D77 -3.13924 -0.00058 -0.00381 -0.00706 -0.01086 3.13308 D78 0.00281 -0.00046 -0.00284 -0.00563 -0.00846 -0.00565 D79 0.00397 -0.00008 -0.00048 -0.00179 -0.00228 0.00169 D80 -3.13716 0.00005 0.00049 -0.00036 0.00012 -3.13704 D81 -0.00013 0.00009 0.00086 0.00153 0.00240 0.00228 D82 3.14086 0.00013 0.00058 0.00262 0.00320 -3.13913 D83 3.13774 -0.00018 -0.00246 0.00064 -0.00180 3.13595 D84 -0.00445 -0.00014 -0.00275 0.00173 -0.00100 -0.00546 D85 -0.00100 0.00018 0.00392 -0.00209 0.00184 0.00083 D86 -3.12768 0.00010 0.00319 -0.00274 0.00044 -3.12723 D87 3.13046 0.00006 -0.00002 0.00123 0.00123 3.13169 D88 0.00379 -0.00001 -0.00075 0.00058 -0.00017 0.00362 D89 -2.93920 -0.00003 -0.00340 0.00481 0.00140 -2.93780 D90 0.20555 -0.00007 -0.00399 0.00456 0.00057 0.20612 D91 0.21289 0.00009 0.00065 0.00139 0.00204 0.21493 D92 -2.92554 0.00004 0.00007 0.00114 0.00121 -2.92433 D93 -3.14110 0.00000 -0.00067 0.00125 0.00058 -3.14052 D94 0.00072 -0.00007 0.00020 -0.00240 -0.00220 -0.00148 D95 0.00003 -0.00012 -0.00165 -0.00019 -0.00184 -0.00181 D96 -3.14134 -0.00020 -0.00077 -0.00384 -0.00462 3.13722 D97 3.13927 -0.00001 0.00049 -0.00116 -0.00068 3.13860 D98 -0.00254 0.00007 -0.00039 0.00252 0.00213 -0.00042 D99 -0.00172 -0.00005 0.00077 -0.00223 -0.00146 -0.00318 D100 3.13965 0.00002 -0.00011 0.00145 0.00135 3.14099 D101 -3.12963 -0.00005 0.00035 -0.00173 -0.00138 -3.13101 D102 0.02417 -0.00003 0.00221 -0.00443 -0.00222 0.02195 D103 0.00881 -0.00000 0.00093 -0.00148 -0.00055 0.00826 D104 -3.12057 0.00001 0.00278 -0.00417 -0.00139 -3.12196 D105 3.13172 0.00005 -0.00076 0.00241 0.00165 3.13337 D106 -0.00710 0.00003 -0.00239 0.00475 0.00236 -0.00474 D107 -0.00679 0.00000 -0.00134 0.00217 0.00084 -0.00595 D108 3.13758 -0.00001 -0.00296 0.00452 0.00155 3.13913 D109 -0.00472 -0.00001 0.00011 -0.00035 -0.00023 -0.00496 D110 -3.14057 0.00002 0.00078 -0.00093 -0.00015 -3.14072 D111 3.12485 -0.00002 -0.00173 0.00233 0.00060 3.12545 D112 -0.01100 0.00000 -0.00106 0.00175 0.00069 -0.01032 D113 0.00072 0.00000 0.00069 -0.00104 -0.00034 0.00038 D114 -3.13812 -0.00002 -0.00036 0.00011 -0.00025 -3.13838 D115 3.13950 0.00002 0.00234 -0.00339 -0.00105 3.13845 D116 0.00066 -0.00001 0.00128 -0.00224 -0.00096 -0.00031 D117 -0.00148 0.00001 -0.00076 0.00150 0.00073 -0.00074 D118 -3.14127 0.00004 0.00035 0.00031 0.00067 -3.14060 D119 3.13439 -0.00001 -0.00141 0.00205 0.00064 3.13503 D120 -0.00540 0.00002 -0.00029 0.00086 0.00057 -0.00483 D121 0.00346 -0.00001 0.00036 -0.00081 -0.00045 0.00302 D122 -3.13993 -0.00004 -0.00076 0.00038 -0.00038 -3.14031 D123 -3.14087 0.00002 0.00142 -0.00196 -0.00054 -3.14141 D124 -0.00108 -0.00001 0.00030 -0.00077 -0.00047 -0.00155 Item Value Threshold Converged? Maximum Force 0.002277 0.000002 NO RMS Force 0.000460 0.000001 NO Maximum Displacement 0.376446 0.000006 NO RMS Displacement 0.057569 0.000004 NO Predicted change in Energy=-2.842056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.781320 -1.690105 2.598135 2 9 0 -3.572072 -0.936340 1.768748 3 9 0 -6.978940 -0.956584 -1.434992 4 8 0 -0.806762 0.261271 -1.247341 5 7 0 -2.153997 2.015920 0.724676 6 7 0 1.564052 -1.044779 0.247952 7 7 0 -1.877544 2.743910 -0.383332 8 7 0 -3.718699 3.540875 0.639242 9 7 0 8.654029 0.956832 -1.684712 10 6 0 -1.512778 -0.209743 -0.124680 11 6 0 -0.872561 -1.568258 0.298244 12 6 0 -1.386636 0.823032 1.023358 13 6 0 -2.993920 -0.426304 -0.471677 14 6 0 -0.820235 -2.554159 -0.873927 15 6 0 0.498895 -1.395636 0.900956 16 6 0 -3.950055 -0.775037 0.480615 17 6 0 -3.452659 -0.262934 -1.779633 18 6 0 2.672355 -0.980114 1.068192 19 6 0 -5.290578 -0.959629 0.191326 20 6 0 -4.788418 -0.438900 -2.123658 21 6 0 -3.257479 2.497764 1.312847 22 6 0 2.436147 -1.296904 2.377115 23 6 0 -5.685048 -0.785241 -1.126031 24 6 0 3.968272 -0.576785 0.487766 25 6 0 -2.843791 3.645450 -0.391657 26 6 0 5.164716 -0.723453 1.201845 27 6 0 4.008548 -0.032628 -0.803075 28 6 0 6.371895 -0.328833 0.648701 29 6 0 5.209777 0.363362 -1.368503 30 6 0 6.396558 0.217202 -0.640875 31 6 0 7.643952 0.626423 -1.219111 32 1 0 -1.519396 -1.983558 1.074730 33 1 0 -0.337576 1.102185 1.137203 34 1 0 -1.755564 0.422285 1.966183 35 1 0 -0.164543 -2.177532 -1.659828 36 1 0 -1.818498 -2.707150 -1.290390 37 1 0 -0.438835 -3.518624 -0.531117 38 1 0 -1.004963 1.208495 -1.342502 39 1 0 -2.732406 0.002780 -2.543254 40 1 0 -5.996567 -1.226430 0.967444 41 1 0 -5.131183 -0.311209 -3.143345 42 1 0 -3.672708 2.069555 2.213603 43 1 0 3.125495 -1.309727 3.208506 44 1 0 -2.911618 4.399950 -1.162269 45 1 0 5.162557 -1.158377 2.194751 46 1 0 3.084763 0.079245 -1.357222 47 1 0 7.292664 -0.446900 1.208348 48 1 0 5.231636 0.786156 -2.366583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.495338 0.000000 3 F 8.776434 4.676656 0.000000 4 O 4.595385 4.263567 6.293978 0.000000 5 N 5.085327 3.437566 6.064653 2.963560 0.000000 6 N 2.559780 5.357644 8.707628 3.092318 4.839321 7 N 5.968181 4.587713 6.389357 2.838412 1.354281 8 N 7.172907 4.619820 5.929482 4.774346 2.186569 9 N 9.344977 12.844767 15.751611 9.496403 11.123859 10 C 3.855916 2.890278 5.670415 1.407366 2.467010 11 C 2.835431 3.138321 6.376999 2.395900 3.830176 12 C 3.673665 2.902951 6.362733 2.409960 1.449495 13 C 5.027264 2.369368 4.133951 2.420345 2.846258 14 C 3.920048 4.144113 6.387228 2.840117 5.021959 15 C 1.745535 4.187694 7.846492 3.010857 4.325231 16 C 5.263759 1.352101 3.588405 3.733639 3.327888 17 C 6.255258 3.613689 3.610343 2.749345 3.626467 18 C 2.533935 6.283754 9.970656 4.359700 5.691036 19 C 6.572235 2.332824 2.344245 4.864665 4.356202 20 C 7.408294 4.108256 2.353857 4.136636 4.591222 21 C 5.958365 3.478489 5.773422 4.190761 1.340072 22 C 1.715199 6.049695 10.163259 5.106961 5.897014 23 C 7.516788 3.587094 1.341257 4.990749 4.872365 24 C 3.981181 7.656826 11.121272 5.149164 6.652851 25 C 7.109742 5.117669 6.274290 4.041578 2.092220 26 C 4.700872 8.757748 12.428822 6.528916 7.829138 27 C 4.972973 8.055853 11.044360 4.844684 6.671396 28 C 6.075185 10.025270 13.527033 7.448242 8.842763 29 C 6.289847 9.415542 12.260159 6.018625 7.831827 30 C 6.757211 10.320393 13.450366 7.228939 8.843760 31 C 8.187392 11.711905 14.709911 8.458646 10.085078 32 H 2.774918 2.406617 6.095901 3.307434 4.064613 33 H 3.344119 3.875099 7.413665 2.571638 2.074723 34 H 3.361151 2.276959 6.383802 3.354532 2.059068 35 H 4.388905 4.990685 6.926562 2.555455 5.218124 36 H 4.786863 3.945772 5.451197 3.136397 5.145915 37 H 3.824197 4.666341 7.081950 3.864706 5.928741 38 H 5.207812 4.568396 6.354881 0.972406 2.499087 39 H 6.453372 4.492254 4.492401 2.335447 3.881579 40 H 6.986695 2.569907 2.609516 5.835461 5.033599 41 H 8.356054 5.191366 2.597919 4.756383 5.407472 42 H 5.841342 3.040301 5.779353 4.843725 2.127502 43 H 2.452019 6.860738 11.125933 6.146971 6.715830 44 H 8.054017 6.123973 6.731266 4.643955 3.133392 45 H 4.431782 8.747829 12.674056 7.035351 8.109824 46 H 4.907270 7.424052 10.117169 3.897330 5.960673 47 H 6.773084 10.890183 14.523281 8.493092 9.774396 48 H 7.112356 9.877916 12.369445 6.163640 8.100356 6 7 8 9 10 6 N 0.000000 7 N 5.157253 0.000000 8 N 7.006340 2.251814 0.000000 9 N 7.616391 10.761100 12.851555 0.000000 10 C 3.209833 2.987309 4.417782 10.351742 0.000000 11 C 2.492719 4.479880 5.858329 10.053065 1.560227 12 C 3.577224 2.430954 3.601768 10.400313 1.549364 13 C 4.655694 3.362194 4.183056 11.792338 1.536583 14 C 3.036720 5.424768 6.916662 10.136376 2.556809 15 C 1.297719 4.942944 6.498134 8.872767 2.550510 16 C 5.525602 4.174290 4.325019 12.905463 2.574152 17 C 5.467155 3.670389 4.515607 12.168350 2.550458 18 C 1.380330 6.056142 7.840212 6.863721 4.419475 19 C 6.855394 5.069047 4.788107 14.200156 3.864449 20 C 6.807753 4.651043 4.961505 13.521839 3.844248 21 C 6.077069 2.200416 1.324594 12.379171 3.527188 22 C 2.314617 6.523509 8.019130 7.761432 4.799470 23 C 7.382726 5.244387 5.069319 14.455313 4.329173 24 C 2.461057 6.779336 8.721675 5.387760 5.527362 25 C 6.468109 1.321544 1.356154 11.878575 4.087222 26 C 3.738708 8.008047 9.869959 4.830205 6.827334 27 C 2.846870 6.521612 8.634845 4.830819 5.565665 28 C 4.877348 8.863412 10.807165 3.507975 7.923406 29 C 4.229314 7.541067 9.687380 3.509283 6.860634 30 C 5.073039 8.655134 10.723989 2.594769 7.937653 31 C 6.473822 9.789850 11.876757 1.160263 9.259733 32 H 3.327540 4.960158 5.962042 10.943445 2.141273 33 H 3.002734 2.716392 4.198472 9.425142 2.166703 34 H 4.015525 3.305305 3.916667 11.044202 2.197752 35 H 2.812614 5.365110 7.114628 9.359064 2.836655 36 H 4.070826 5.526327 6.809704 11.101985 2.772975 37 H 3.276953 6.427368 7.871708 10.200033 3.502463 38 H 3.769168 2.009702 4.090436 9.668329 1.937102 39 H 5.229510 3.593027 4.859956 11.458544 2.717013 40 H 7.596949 5.878311 5.293732 15.047942 4.725543 41 H 7.540902 5.247627 5.580469 13.920044 4.713331 42 H 6.402071 3.228225 2.155344 12.976266 3.915107 43 H 3.357556 7.373172 8.773395 7.723054 5.816673 44 H 7.187865 2.102027 2.152866 12.078584 4.927738 45 H 4.092941 8.452063 10.167561 5.631582 7.130201 46 H 2.480439 5.716065 7.890238 5.647489 4.768654 47 H 5.839247 9.839076 11.725031 3.491929 8.908929 48 H 4.862025 7.635871 9.835241 3.493831 7.176703 11 12 13 14 15 11 C 0.000000 12 C 2.551143 0.000000 13 C 2.529230 2.525734 0.000000 14 C 1.532554 3.914833 3.068302 0.000000 15 C 1.507963 2.914223 3.876014 2.496495 0.000000 16 C 3.183305 3.069123 1.393797 3.846535 4.511650 17 C 3.560667 3.647538 1.395665 3.605506 4.907479 18 C 3.674938 4.441707 5.897845 4.295070 2.219134 19 C 4.461024 4.371604 2.449214 4.864284 5.849075 20 C 4.740780 4.802947 2.439144 4.667186 6.165980 21 C 4.821803 2.527565 3.435718 6.020304 5.425732 22 C 3.917000 4.576075 6.193480 4.770113 2.437568 23 C 5.079537 5.067816 2.792702 5.182570 6.536238 24 C 4.944958 5.560701 7.029602 5.356679 3.588568 25 C 5.616445 3.477299 4.075306 6.539305 6.185220 26 C 6.162702 6.733772 8.333805 6.593932 4.723584 27 C 5.234147 5.759863 7.021350 5.447961 4.132696 28 C 7.358066 7.852513 9.433092 7.680963 5.974431 29 C 6.595759 7.031712 8.290266 6.716962 5.516967 30 C 7.543866 7.982156 9.414022 7.734136 6.305626 31 C 8.924684 9.306925 10.715932 9.048630 7.722386 32 H 1.092611 2.810198 2.643982 2.147481 2.109347 33 H 2.849794 1.091519 3.461349 4.200768 2.644732 34 H 2.742986 1.088864 2.863004 4.219038 3.085795 35 H 2.169459 4.206707 3.533253 1.090605 2.758464 36 H 2.171550 4.242891 2.693357 1.092418 3.448532 37 H 2.163305 4.707940 4.011788 1.092327 2.727132 38 H 3.227992 2.427251 2.717876 3.796215 3.751825 39 H 3.741831 3.899312 2.131650 3.602914 4.925389 40 H 5.178814 5.045283 3.424495 5.652250 6.498006 41 H 5.617879 5.715728 3.423295 5.363335 7.016419 42 H 4.974244 2.862975 3.728377 6.248854 5.579683 43 H 4.951860 5.448198 7.195237 5.812371 3.497313 44 H 6.473820 4.460591 4.876106 7.267506 7.034011 45 H 6.339353 6.941907 8.612426 6.867225 4.845611 46 H 4.595133 5.119941 6.163616 4.734701 3.736490 47 H 8.291962 8.773665 10.422894 8.636871 6.866578 48 H 7.064403 7.436033 8.527631 7.071836 6.151086 16 17 18 19 20 16 C 0.000000 17 C 2.370311 0.000000 18 C 6.651588 6.792662 0.000000 19 C 1.383750 2.783525 8.011094 0.000000 20 C 2.756461 1.390528 8.132894 2.425381 0.000000 21 C 3.447245 4.150058 6.878839 4.164717 4.772561 22 C 6.682263 7.281874 1.367271 8.037021 8.554967 23 C 2.364659 2.384022 8.642845 1.386162 1.385337 24 C 7.920813 7.765940 1.476133 9.271503 9.138828 25 C 4.639546 4.191976 7.345398 5.247227 4.843895 26 C 9.143407 9.130194 2.509103 10.506669 10.497848 27 C 8.095579 7.528368 2.486922 9.397974 8.904808 28 C 10.332957 10.120425 3.779779 11.688472 11.500029 29 C 9.413699 8.694773 3.765756 10.697703 10.058717 30 C 10.454410 9.926449 4.268977 11.775680 11.301894 31 C 11.801448 11.146296 5.703463 13.107516 12.510673 32 H 2.778777 3.852979 4.310188 4.006327 4.827231 33 H 4.123721 4.480539 3.660658 5.447751 5.728713 34 H 2.907969 4.169028 4.730706 4.190004 5.163975 35 H 4.569309 3.806802 4.113866 5.584469 4.961673 36 H 3.378322 2.980610 5.358482 4.159887 3.828801 37 H 4.569413 4.608844 4.322191 5.532612 5.562352 38 H 3.991456 2.889187 4.911632 5.041814 4.199839 39 H 3.351336 1.082813 6.574197 3.866316 2.144371 40 H 2.151504 3.866035 8.673007 1.082572 3.410974 41 H 3.839699 2.163211 8.892676 3.400866 1.083307 42 H 3.342435 4.629780 7.132481 3.985356 5.133126 43 H 7.602020 8.321624 2.212448 8.947415 9.582293 44 H 5.527921 4.734591 8.068506 6.018036 5.278363 45 H 9.280351 9.529927 2.738981 10.645246 10.871440 46 H 7.320937 6.559986 2.678611 8.580420 7.927350 47 H 11.271025 11.154544 4.653086 12.634683 12.532153 48 H 9.738959 8.767103 4.633282 10.968485 10.097587 21 22 23 24 25 21 C 0.000000 22 C 6.924561 0.000000 23 C 4.755979 8.859325 0.000000 24 C 7.895891 2.536853 9.789504 0.000000 25 C 2.096105 7.744076 5.314421 8.062560 0.000000 26 C 9.017867 3.025755 11.096855 1.401034 9.260818 27 C 7.979672 3.766226 9.728131 1.401428 7.787944 28 C 10.057613 4.406210 12.195403 2.421731 10.089903 29 C 9.134536 4.947643 10.957887 2.423003 8.751360 30 C 10.110313 5.204387 12.132826 2.792994 9.858958 31 C 11.346979 6.614625 13.403869 4.227500 10.944951 32 H 4.812471 4.220665 4.861273 5.695440 5.965739 33 H 3.241038 3.871246 6.105740 4.667016 3.884163 34 H 2.643901 4.549166 5.144001 5.995512 4.139135 35 H 6.345190 4.882213 5.718338 4.924907 6.534045 36 H 5.994885 5.791493 4.320991 6.417710 6.497267 37 H 6.895062 4.653964 5.945423 5.395844 7.558255 38 H 3.713074 5.652771 5.091663 5.591974 3.197521 39 H 4.622787 7.253493 3.368619 7.377132 4.232118 40 H 4.635895 8.550018 2.162020 9.997508 5.960064 41 H 5.590952 9.418681 2.145001 9.800795 5.334707 42 H 1.080342 6.976955 4.832445 8.268387 3.155618 43 H 7.670259 1.080082 9.833055 2.941072 8.552621 44 H 3.140721 8.577876 5.880428 8.650051 1.080607 45 H 9.221829 2.736012 11.350654 2.162952 9.688543 46 H 7.294008 4.032340 8.815349 2.148242 6.985549 47 H 10.953880 5.066980 13.190330 3.404069 11.047853 48 H 9.409192 5.886983 11.098750 3.406024 8.791384 26 27 28 29 30 26 C 0.000000 27 C 2.415299 0.000000 28 C 1.385271 2.789409 0.000000 29 C 2.791037 1.385449 2.428737 0.000000 30 C 2.407880 2.406515 1.400631 1.399734 0.000000 31 C 3.718845 3.718010 2.453440 2.452902 1.434507 32 H 6.803041 6.155521 8.074161 7.533869 8.393388 33 H 5.797616 4.892982 6.877750 6.131685 7.020920 34 H 7.056005 6.410985 8.267740 7.722667 8.561303 35 H 6.221295 4.769626 7.174400 5.951834 7.058404 36 H 7.675386 6.430008 8.746370 7.670123 8.744189 37 H 6.497378 5.657327 7.612673 6.904915 7.790446 38 H 6.947738 5.192943 7.793991 6.271995 7.500497 39 H 8.770275 6.962036 9.653333 8.036687 9.327541 40 H 11.175069 10.230456 12.405085 11.557086 12.580156 41 H 11.182851 9.438705 12.112007 10.513827 11.808065 42 H 9.323337 8.515939 10.444866 9.728367 10.628705 43 H 2.920415 4.301576 4.248984 5.300233 5.277224 44 H 9.852180 8.225901 10.574715 9.071583 10.218090 45 H 1.083986 3.403823 2.130941 3.874881 3.384634 46 H 3.394017 1.083038 3.872401 2.143953 3.391190 47 H 2.145854 3.873353 1.083956 3.411027 2.159551 48 H 3.875187 2.147302 3.411059 1.084156 2.158430 31 32 33 34 35 31 C 0.000000 32 H 9.800033 0.000000 33 H 8.335668 3.304907 0.000000 34 H 9.926665 2.576537 1.777684 0.000000 35 H 8.308369 3.057950 4.313915 4.736913 0.000000 36 H 10.032734 2.491354 4.753669 4.516923 1.775541 37 H 9.109676 2.470382 4.913799 4.847788 1.774191 38 H 8.669358 4.036936 2.570145 3.482660 3.503167 39 H 10.479079 4.301947 4.526551 4.633058 3.482546 40 H 13.938359 4.542006 6.121719 4.658524 6.466812 41 H 12.953220 5.799476 6.580231 6.167665 5.509219 42 H 11.913562 4.728796 3.635595 2.539716 6.734125 43 H 6.615809 5.155779 4.701114 5.326159 5.939539 44 H 11.209941 6.905912 4.773732 5.190904 7.145435 45 H 4.582280 6.825237 6.039869 7.100080 6.653905 46 H 4.593983 5.600699 4.356716 5.881451 3.967695 47 H 2.677309 8.946036 7.786224 9.121416 8.175051 48 H 2.676093 8.067861 6.587300 8.229595 6.196911 36 37 38 39 40 36 H 0.000000 37 H 1.771568 0.000000 38 H 3.999604 4.829545 0.000000 39 H 3.122278 4.659340 2.424792 0.000000 40 H 4.974597 6.195824 6.015050 4.948809 0.000000 41 H 4.488637 6.255348 4.751655 2.492554 4.299431 42 H 6.207494 7.015638 4.528153 5.270997 4.220989 43 H 6.829050 5.618582 6.641822 8.313870 9.393685 44 H 7.191814 8.319665 3.721988 4.612411 6.760824 45 H 7.954875 6.661585 7.493500 9.280486 11.226619 46 H 5.640074 5.103220 4.242793 5.937338 9.464641 47 H 9.714200 8.499253 8.837295 10.713485 13.314254 48 H 7.941396 7.352164 6.334216 8.004428 11.884393 41 42 43 44 45 41 H 0.000000 42 H 6.040867 0.000000 43 H 10.464979 7.656693 0.000000 44 H 5.571907 4.172110 9.388866 0.000000 45 H 11.626437 9.406477 2.280401 10.361316 0.000000 46 H 8.416915 7.897819 4.772502 7.393449 4.297144 47 H 13.164635 11.295241 4.702170 11.542925 2.452865 48 H 10.449669 10.095175 6.317450 8.990131 4.959006 46 47 48 46 H 0.000000 47 H 4.956350 0.000000 48 H 2.475398 4.306784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2843918 0.0623380 0.0595184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.5863747032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3101.5442039915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.003714 0.011998 0.004050 Rot= 1.000000 -0.000455 -0.000103 0.000649 Ang= -0.09 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2147 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1630 979. Error on total polarization charges = 0.01043 SCF Done: E(RwB97XD) = -1794.99610662 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000392964 -0.000057112 0.000039262 2 9 -0.000115127 -0.000700368 0.000223186 3 9 0.000105058 -0.000054909 0.000079416 4 8 -0.000017069 -0.000340937 0.000429508 5 7 0.000736279 0.000979989 -0.000805353 6 7 0.000405049 0.000290025 0.000231149 7 7 0.001125029 -0.001294079 -0.000613075 8 7 -0.000947004 0.000383360 0.000611470 9 7 -0.000538375 -0.000118677 0.000156014 10 6 -0.000088022 -0.000080279 0.000163745 11 6 -0.000122321 0.000844378 -0.000832563 12 6 0.000607241 0.000173064 -0.000138919 13 6 -0.000119986 0.000370829 -0.000487433 14 6 0.000135684 0.000162683 0.000084798 15 6 0.000572720 0.000167114 -0.000000567 16 6 0.000100064 -0.000111158 -0.000342400 17 6 0.000354466 -0.000372424 0.000471246 18 6 -0.000394773 -0.000144915 -0.000773076 19 6 -0.000200664 0.000001982 -0.000273953 20 6 -0.000203501 -0.000139949 0.000242413 21 6 0.000000223 0.001593369 -0.001601019 22 6 -0.000158014 0.000027963 0.000190870 23 6 -0.000050203 0.000133337 -0.000063962 24 6 -0.000053771 0.000177470 -0.000396249 25 6 -0.000357798 -0.001698525 0.002412588 26 6 -0.000351518 0.000190984 -0.000531052 27 6 -0.000353459 -0.000439249 0.000964455 28 6 -0.000310516 0.000244396 -0.000637273 29 6 0.000417738 -0.000174647 0.000682342 30 6 0.000012413 -0.000018932 0.000124014 31 6 0.001078413 0.000191101 -0.000263752 32 1 -0.000712191 -0.000107248 0.000497791 33 1 0.000160193 -0.000077464 -0.000161386 34 1 0.000238210 0.000086774 -0.000142084 35 1 0.000056958 0.000171410 0.000049223 36 1 -0.000048620 0.000027053 0.000027770 37 1 0.000132183 -0.000076316 -0.000021667 38 1 -0.000414275 -0.000253170 0.000214936 39 1 0.000315681 0.000124559 0.000084291 40 1 0.000033546 0.000039930 -0.000105483 41 1 0.000006372 0.000002268 0.000158981 42 1 -0.000227913 0.000115456 -0.000132551 43 1 -0.000165501 0.000069999 -0.000073065 44 1 -0.000053356 -0.000102867 0.000244756 45 1 -0.000046977 -0.000119000 0.000076149 46 1 -0.000416358 -0.000141081 0.000043313 47 1 0.000111056 0.000089823 -0.000214329 48 1 0.000155702 -0.000036007 0.000107522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412588 RMS 0.000480256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001966659 RMS 0.000433517 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-04 DEPred=-2.84D-04 R= 3.76D-01 Trust test= 3.76D-01 RLast= 2.16D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00234 0.00270 0.00344 0.00678 0.00704 Eigenvalues --- 0.01046 0.01089 0.01243 0.01445 0.01610 Eigenvalues --- 0.01615 0.01692 0.01703 0.01726 0.01791 Eigenvalues --- 0.01999 0.02092 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02201 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02275 Eigenvalues --- 0.02279 0.02289 0.02291 0.02379 0.02472 Eigenvalues --- 0.02518 0.02564 0.02596 0.03740 0.04603 Eigenvalues --- 0.04816 0.05168 0.05394 0.05595 0.05674 Eigenvalues --- 0.05841 0.06436 0.07025 0.09152 0.12613 Eigenvalues --- 0.13854 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16124 0.16840 Eigenvalues --- 0.17038 0.18298 0.20100 0.21497 0.22000 Eigenvalues --- 0.22254 0.22529 0.23324 0.23635 0.23854 Eigenvalues --- 0.23920 0.24396 0.24629 0.24696 0.24847 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25996 0.26255 0.27949 0.28900 0.29183 Eigenvalues --- 0.29680 0.30253 0.32030 0.32665 0.34493 Eigenvalues --- 0.34501 0.34533 0.34596 0.34777 0.35056 Eigenvalues --- 0.35169 0.35383 0.35483 0.35492 0.35572 Eigenvalues --- 0.35626 0.35666 0.35729 0.35928 0.36010 Eigenvalues --- 0.36079 0.38325 0.40162 0.41941 0.42517 Eigenvalues --- 0.42866 0.43124 0.44456 0.45716 0.46119 Eigenvalues --- 0.46795 0.47005 0.47278 0.47478 0.47766 Eigenvalues --- 0.47837 0.48227 0.48443 0.49786 0.51809 Eigenvalues --- 0.52746 0.52985 0.55193 0.56114 0.59693 Eigenvalues --- 0.61268 0.65039 1.28016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.20832752D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29795 0.33091 0.37114 Iteration 1 RMS(Cart)= 0.03279747 RMS(Int)= 0.00020410 Iteration 2 RMS(Cart)= 0.00038011 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29858 -0.00020 0.00272 -0.00337 -0.00066 3.29792 R2 3.24126 0.00002 0.00255 -0.00275 -0.00020 3.24105 R3 2.55510 0.00026 0.00274 -0.00284 -0.00010 2.55500 R4 2.53461 -0.00011 -0.00353 0.00384 0.00031 2.53492 R5 2.65954 -0.00093 -0.00379 0.00305 -0.00074 2.65880 R6 1.83758 -0.00019 -0.00028 0.00026 -0.00002 1.83756 R7 2.55922 -0.00157 -0.00141 0.00003 -0.00139 2.55783 R8 2.73915 -0.00018 -0.00199 0.00224 0.00025 2.73940 R9 2.53237 0.00074 0.00270 -0.00218 0.00052 2.53289 R10 2.45233 -0.00043 -0.00301 0.00300 -0.00002 2.45231 R11 2.60844 -0.00102 -0.00197 0.00101 -0.00097 2.60748 R12 2.49736 0.00047 0.00073 -0.00033 0.00041 2.49776 R13 2.50312 -0.00160 -0.00423 0.00322 -0.00101 2.50211 R14 2.56276 -0.00062 -0.00169 0.00107 -0.00062 2.56214 R15 2.19258 -0.00057 -0.00085 0.00071 -0.00014 2.19244 R16 2.94840 -0.00159 -0.00031 -0.00292 -0.00323 2.94517 R17 2.92787 -0.00006 -0.00024 -0.00024 -0.00048 2.92739 R18 2.90372 -0.00011 -0.00084 0.00091 0.00007 2.90379 R19 2.89611 -0.00029 -0.00058 0.00016 -0.00042 2.89569 R20 2.84964 -0.00046 -0.00115 0.00033 -0.00082 2.84882 R21 2.06474 0.00082 0.00195 -0.00126 0.00069 2.06543 R22 2.06267 0.00012 0.00037 -0.00020 0.00017 2.06284 R23 2.05765 -0.00024 0.00026 -0.00034 -0.00008 2.05758 R24 2.63390 0.00024 -0.00094 0.00138 0.00044 2.63433 R25 2.63742 -0.00079 -0.00097 0.00027 -0.00070 2.63672 R26 2.06095 0.00006 -0.00036 0.00055 0.00019 2.06114 R27 2.06437 0.00003 0.00027 -0.00028 -0.00001 2.06436 R28 2.06420 0.00011 0.00026 -0.00012 0.00014 2.06434 R29 2.61491 0.00019 -0.00031 0.00059 0.00028 2.61519 R30 2.62772 0.00010 -0.00050 0.00066 0.00016 2.62788 R31 2.04622 0.00018 0.00038 -0.00025 0.00014 2.04636 R32 2.58377 0.00033 0.00000 0.00038 0.00038 2.58415 R33 2.78949 -0.00035 -0.00051 -0.00002 -0.00053 2.78896 R34 2.61947 -0.00034 0.00026 -0.00070 -0.00044 2.61903 R35 2.04576 -0.00011 -0.00021 0.00006 -0.00014 2.04562 R36 2.61791 -0.00033 0.00005 -0.00046 -0.00041 2.61750 R37 2.04715 -0.00015 -0.00017 -0.00004 -0.00022 2.04694 R38 2.04155 -0.00007 0.00021 -0.00037 -0.00016 2.04139 R39 2.04106 -0.00016 -0.00033 0.00012 -0.00021 2.04084 R40 2.64757 -0.00039 -0.00164 0.00137 -0.00027 2.64730 R41 2.64831 -0.00120 -0.00165 0.00034 -0.00130 2.64701 R42 2.04205 -0.00024 -0.00037 0.00002 -0.00035 2.04170 R43 2.61778 0.00034 0.00014 0.00024 0.00039 2.61817 R44 2.04844 0.00012 0.00085 -0.00077 0.00008 2.04851 R45 2.61812 0.00053 0.00040 0.00017 0.00057 2.61869 R46 2.04665 0.00032 0.00073 -0.00031 0.00042 2.04706 R47 2.64681 -0.00076 -0.00137 0.00061 -0.00076 2.64605 R48 2.04838 -0.00003 0.00022 -0.00029 -0.00007 2.04831 R49 2.64511 -0.00036 -0.00096 0.00065 -0.00032 2.64479 R50 2.04876 -0.00011 0.00013 -0.00033 -0.00020 2.04856 R51 2.71083 0.00053 0.00147 -0.00090 0.00057 2.71139 A1 1.56294 -0.00048 -0.00206 0.00139 -0.00067 1.56226 A2 1.87740 -0.00078 0.00017 -0.00235 -0.00219 1.87521 A3 2.09775 -0.00058 -0.00140 0.00068 -0.00072 2.09703 A4 1.91124 0.00025 -0.00094 0.00125 0.00030 1.91154 A5 2.26712 0.00031 0.00210 -0.00200 0.00010 2.26722 A6 1.95270 -0.00016 0.00152 -0.00233 -0.00081 1.95189 A7 1.79529 -0.00154 -0.00233 -0.00078 -0.00311 1.79218 A8 1.79534 -0.00165 -0.00232 -0.00188 -0.00420 1.79114 A9 1.87737 0.00053 0.00022 -0.00248 -0.00226 1.87511 A10 1.90408 -0.00068 -0.00157 -0.00074 -0.00231 1.90176 A11 1.92899 -0.00040 -0.00048 0.00042 -0.00006 1.92894 A12 1.92425 -0.00044 0.00046 -0.00124 -0.00080 1.92345 A13 1.91137 -0.00059 -0.00329 0.00451 0.00122 1.91259 A14 1.91745 0.00153 0.00456 -0.00053 0.00403 1.92148 A15 1.94639 0.00025 -0.00241 0.00263 0.00023 1.94661 A16 1.96260 -0.00045 -0.00254 -0.00002 -0.00254 1.96006 A17 1.85529 -0.00007 0.00011 0.00024 0.00035 1.85564 A18 1.92654 0.00003 -0.00111 0.00059 -0.00050 1.92604 A19 1.89573 0.00008 0.00445 -0.00250 0.00195 1.89768 A20 1.87327 0.00017 0.00198 -0.00124 0.00074 1.87401 A21 1.93135 0.00003 0.00135 -0.00142 -0.00006 1.93128 A22 1.89634 -0.00004 0.00011 -0.00032 -0.00021 1.89613 A23 1.87752 0.00013 0.00201 -0.00112 0.00090 1.87842 A24 1.90287 -0.00032 -0.00466 0.00330 -0.00136 1.90152 A25 1.94839 0.00019 0.00004 0.00083 0.00087 1.94925 A26 1.90652 0.00001 0.00124 -0.00138 -0.00013 1.90639 A27 2.14387 0.00127 0.00265 -0.00096 0.00171 2.14557 A28 2.10827 -0.00123 -0.00259 0.00105 -0.00153 2.10674 A29 2.03097 -0.00004 0.00000 -0.00014 -0.00013 2.03084 A30 1.92786 -0.00028 -0.00509 0.00464 -0.00045 1.92741 A31 1.92888 -0.00003 0.00010 -0.00011 -0.00001 1.92887 A32 1.91760 0.00011 0.00133 -0.00102 0.00031 1.91791 A33 1.89974 0.00012 0.00150 -0.00150 0.00001 1.89975 A34 1.89773 0.00005 0.00087 -0.00102 -0.00015 1.89759 A35 1.89131 0.00003 0.00140 -0.00111 0.00029 1.89160 A36 1.98456 0.00054 0.00054 0.00054 0.00109 1.98565 A37 2.11350 -0.00023 0.00142 -0.00214 -0.00070 2.11280 A38 2.18502 -0.00031 -0.00190 0.00154 -0.00035 2.18467 A39 2.08173 0.00049 0.00025 0.00065 0.00090 2.08263 A40 2.04213 -0.00032 -0.00021 -0.00042 -0.00063 2.04150 A41 2.15928 -0.00017 -0.00002 -0.00024 -0.00025 2.15903 A42 2.13269 0.00012 -0.00029 0.00051 0.00022 2.13291 A43 2.06121 -0.00035 -0.00416 0.00394 -0.00022 2.06099 A44 2.08926 0.00023 0.00445 -0.00445 0.00000 2.08926 A45 2.00348 0.00007 -0.00065 0.00086 0.00021 2.00369 A46 2.07607 -0.00073 -0.00317 0.00184 -0.00133 2.07473 A47 2.20359 0.00066 0.00380 -0.00272 0.00109 2.20468 A48 2.04608 0.00011 0.00100 -0.00082 0.00019 2.04626 A49 2.11153 -0.00001 0.00066 -0.00072 -0.00006 2.11147 A50 2.12558 -0.00010 -0.00166 0.00153 -0.00013 2.12545 A51 2.06600 0.00010 0.00140 -0.00137 0.00003 2.06603 A52 2.11988 -0.00001 0.00113 -0.00122 -0.00009 2.11979 A53 2.09731 -0.00009 -0.00253 0.00259 0.00006 2.09737 A54 1.92482 0.00097 0.00221 0.00015 0.00237 1.92719 A55 2.14114 -0.00023 -0.00056 0.00031 -0.00025 2.14090 A56 2.21718 -0.00074 -0.00163 -0.00050 -0.00213 2.21505 A57 1.92107 0.00004 0.00065 -0.00047 0.00018 1.92125 A58 2.11048 -0.00008 0.00130 -0.00181 -0.00051 2.10996 A59 2.25156 0.00004 -0.00195 0.00229 0.00034 2.25190 A60 2.06846 -0.00002 0.00067 -0.00077 -0.00010 2.06836 A61 2.08337 0.00014 0.00144 -0.00128 0.00016 2.08353 A62 2.13135 -0.00012 -0.00211 0.00205 -0.00006 2.13129 A63 2.11847 0.00079 0.00300 -0.00149 0.00152 2.11998 A64 2.08691 -0.00065 -0.00302 0.00188 -0.00115 2.08576 A65 2.07781 -0.00014 0.00002 -0.00039 -0.00037 2.07744 A66 1.99797 0.00197 0.00337 0.00122 0.00459 2.00256 A67 2.12551 -0.00087 -0.00099 -0.00100 -0.00199 2.12352 A68 2.15969 -0.00109 -0.00238 -0.00021 -0.00259 2.15710 A69 2.10696 0.00013 0.00022 0.00004 0.00026 2.10722 A70 2.10268 -0.00012 -0.00140 0.00123 -0.00017 2.10251 A71 2.07349 -0.00001 0.00117 -0.00127 -0.00010 2.07339 A72 2.10809 -0.00007 -0.00155 0.00153 -0.00003 2.10806 A73 2.07931 -0.00027 -0.00329 0.00270 -0.00058 2.07873 A74 2.09578 0.00034 0.00484 -0.00423 0.00061 2.09639 A75 2.08753 0.00023 0.00147 -0.00109 0.00038 2.08791 A76 2.09793 0.00015 0.00214 -0.00177 0.00038 2.09830 A77 2.09771 -0.00037 -0.00361 0.00286 -0.00076 2.09695 A78 2.08647 0.00044 0.00303 -0.00231 0.00071 2.08719 A79 2.09979 -0.00006 0.00056 -0.00060 -0.00004 2.09975 A80 2.09692 -0.00038 -0.00359 0.00291 -0.00067 2.09625 A81 2.09948 -0.00059 -0.00318 0.00223 -0.00096 2.09852 A82 2.09169 0.00019 0.00081 -0.00044 0.00037 2.09206 A83 2.09202 0.00040 0.00237 -0.00179 0.00058 2.09260 A84 3.13948 0.00020 0.00165 0.00234 0.00399 3.14347 A85 3.14144 -0.00003 -0.00049 0.00003 -0.00046 3.14098 D1 0.00700 0.00000 -0.00023 0.00032 0.00009 0.00709 D2 3.13376 0.00010 0.00733 -0.00413 0.00319 3.13695 D3 -0.00415 -0.00005 -0.00040 -0.00151 -0.00191 -0.00606 D4 3.12519 -0.00005 -0.00094 -0.00048 -0.00142 3.12378 D5 -2.83763 -0.00016 0.00726 -0.00701 0.00025 -2.83738 D6 -0.75037 -0.00075 0.00705 -0.01035 -0.00329 -0.75367 D7 1.35968 0.00046 0.01139 -0.01121 0.00017 1.35985 D8 3.03460 0.00007 -0.00057 0.00180 0.00122 3.03582 D9 0.00830 0.00012 0.00122 0.00258 0.00381 0.01211 D10 -1.04101 0.00037 0.00112 0.00656 0.00767 -1.03334 D11 1.04761 -0.00003 -0.00372 0.00955 0.00583 1.05345 D12 3.10957 0.00003 -0.00107 0.00713 0.00606 3.11563 D13 1.95877 0.00029 -0.00140 0.00589 0.00449 1.96326 D14 -2.23580 -0.00011 -0.00624 0.00889 0.00265 -2.23315 D15 -0.17384 -0.00005 -0.00359 0.00646 0.00288 -0.17096 D16 -0.01467 -0.00013 -0.00107 -0.00275 -0.00382 -0.01850 D17 3.13528 -0.00015 -0.00503 0.00261 -0.00243 3.13285 D18 -3.02629 0.00001 0.00130 -0.00214 -0.00084 -3.02713 D19 0.12366 -0.00001 -0.00266 0.00322 0.00056 0.12422 D20 -0.00773 0.00005 0.00078 0.00099 0.00177 -0.00596 D21 -3.13378 -0.00005 -0.00715 0.00568 -0.00148 -3.13526 D22 0.00449 -0.00009 -0.00113 -0.00223 -0.00337 0.00112 D23 -3.12721 -0.00002 0.00048 -0.00094 -0.00045 -3.12766 D24 0.00057 -0.00009 -0.00108 -0.00164 -0.00272 -0.00215 D25 3.13657 -0.00006 -0.00165 0.00029 -0.00136 3.13521 D26 0.01393 0.00005 0.00035 0.00160 0.00195 0.01588 D27 -3.13648 0.00007 0.00454 -0.00405 0.00049 -3.13598 D28 -0.00902 0.00003 0.00048 0.00008 0.00056 -0.00846 D29 3.13828 -0.00001 0.00106 -0.00188 -0.00082 3.13746 D30 -0.94061 0.00014 0.01847 0.00799 0.02647 -0.91414 D31 1.23426 0.00003 0.01326 0.01079 0.02405 1.25830 D32 -3.00393 -0.00005 0.01435 0.00943 0.02378 -2.98015 D33 -3.01497 0.00088 0.01997 0.01106 0.03104 -2.98393 D34 -0.84010 0.00078 0.01476 0.01387 0.02862 -0.81148 D35 1.20490 0.00069 0.01585 0.01250 0.02836 1.23326 D36 1.15646 -0.00035 0.01615 0.00960 0.02576 1.18222 D37 -2.95185 -0.00046 0.01094 0.01240 0.02334 -2.92852 D38 -0.90685 -0.00055 0.01203 0.01104 0.02307 -0.88378 D39 1.23707 -0.00024 -0.00967 0.00870 -0.00097 1.23610 D40 -0.84762 -0.00000 -0.00770 0.00788 0.00018 -0.84745 D41 -2.95555 0.00008 -0.00619 0.00688 0.00069 -2.95486 D42 -2.98814 -0.00025 -0.01008 0.00451 -0.00557 -2.99371 D43 1.21036 -0.00001 -0.00811 0.00369 -0.00442 1.20594 D44 -0.89758 0.00007 -0.00659 0.00269 -0.00390 -0.90148 D45 -0.88002 -0.00027 -0.01093 0.00898 -0.00195 -0.88198 D46 -2.96471 -0.00004 -0.00896 0.00816 -0.00080 -2.96552 D47 1.21054 0.00004 -0.00745 0.00716 -0.00029 1.21025 D48 -3.03931 -0.00053 -0.03170 -0.00428 -0.03598 -3.07530 D49 0.08838 -0.00023 -0.02225 -0.00848 -0.03074 0.05764 D50 1.17863 -0.00058 -0.02967 -0.00427 -0.03393 1.14470 D51 -1.97686 -0.00029 -0.02022 -0.00847 -0.02868 -2.00554 D52 -0.93723 -0.00064 -0.03102 -0.00527 -0.03629 -0.97353 D53 2.19046 -0.00034 -0.02156 -0.00947 -0.03104 2.15942 D54 1.12281 -0.00019 -0.00155 -0.00481 -0.00636 1.11645 D55 -0.98055 -0.00014 -0.00018 -0.00589 -0.00607 -0.98662 D56 -3.06680 -0.00023 -0.00283 -0.00380 -0.00663 -3.07343 D57 -1.07212 0.00019 0.00434 -0.00717 -0.00284 -1.07495 D58 3.10771 0.00023 0.00571 -0.00826 -0.00255 3.10516 D59 1.02145 0.00014 0.00306 -0.00616 -0.00311 1.01835 D60 -3.12147 -0.00008 -0.00008 -0.00453 -0.00461 -3.12607 D61 1.05836 -0.00004 0.00129 -0.00561 -0.00432 1.05404 D62 -1.02789 -0.00013 -0.00136 -0.00352 -0.00488 -1.03277 D63 1.93191 -0.00017 -0.00352 -0.00073 -0.00424 1.92767 D64 -1.22630 -0.00006 0.00496 -0.00572 -0.00076 -1.22706 D65 -2.16552 -0.00015 -0.00938 0.00316 -0.00622 -2.17174 D66 0.95946 -0.00004 -0.00090 -0.00183 -0.00274 0.95672 D67 -0.10236 0.00006 -0.00347 -0.00024 -0.00371 -0.10607 D68 3.02262 0.00017 0.00501 -0.00524 -0.00023 3.02239 D69 -0.00287 -0.00024 0.00085 -0.00224 -0.00140 -0.00427 D70 3.12830 0.00009 0.00507 -0.00321 0.00184 3.13014 D71 -3.13114 -0.00051 -0.00821 0.00178 -0.00642 -3.13756 D72 0.00003 -0.00018 -0.00399 0.00081 -0.00318 -0.00315 D73 -3.13063 -0.00008 -0.00498 0.00371 -0.00128 -3.13191 D74 0.01877 -0.00019 -0.00605 0.00397 -0.00209 0.01667 D75 -0.00207 0.00021 0.00389 -0.00024 0.00365 0.00158 D76 -3.13586 0.00010 0.00282 0.00002 0.00284 -3.13302 D77 3.13308 0.00036 0.00545 -0.00159 0.00386 3.13694 D78 -0.00565 0.00028 0.00432 -0.00144 0.00288 -0.00277 D79 0.00169 0.00004 0.00132 -0.00064 0.00068 0.00238 D80 -3.13704 -0.00004 0.00019 -0.00049 -0.00030 -3.13733 D81 0.00228 -0.00009 -0.00119 -0.00046 -0.00166 0.00062 D82 -3.13913 -0.00008 -0.00191 0.00081 -0.00110 -3.14023 D83 3.13595 0.00002 -0.00014 -0.00069 -0.00084 3.13511 D84 -0.00546 0.00003 -0.00086 0.00059 -0.00028 -0.00573 D85 0.00083 0.00009 0.00095 0.00242 0.00337 0.00420 D86 -3.12723 0.00010 0.00151 0.00132 0.00283 -3.12441 D87 3.13169 -0.00000 -0.00087 0.00104 0.00018 3.13187 D88 0.00362 0.00000 -0.00031 -0.00005 -0.00036 0.00326 D89 -2.93780 -0.00002 -0.00292 0.00261 -0.00031 -2.93811 D90 0.20612 -0.00005 -0.00267 0.00126 -0.00141 0.20471 D91 0.21493 0.00008 -0.00106 0.00404 0.00298 0.21792 D92 -2.92433 0.00005 -0.00081 0.00269 0.00188 -2.92245 D93 -3.14052 -0.00004 -0.00079 -0.00005 -0.00084 -3.14136 D94 -0.00148 0.00009 0.00166 -0.00013 0.00153 0.00005 D95 -0.00181 0.00004 0.00035 -0.00021 0.00015 -0.00167 D96 3.13722 0.00017 0.00280 -0.00028 0.00252 3.13975 D97 3.13860 0.00007 0.00075 0.00058 0.00133 3.13993 D98 -0.00042 -0.00007 -0.00172 0.00065 -0.00106 -0.00148 D99 -0.00318 0.00006 0.00146 -0.00068 0.00078 -0.00240 D100 3.14099 -0.00007 -0.00101 -0.00060 -0.00161 3.13938 D101 -3.13101 -0.00001 0.00117 -0.00191 -0.00075 -3.13176 D102 0.02195 0.00002 0.00281 -0.00288 -0.00007 0.02189 D103 0.00826 0.00002 0.00091 -0.00056 0.00035 0.00861 D104 -3.12196 0.00005 0.00256 -0.00153 0.00103 -3.12093 D105 3.13337 0.00001 -0.00159 0.00222 0.00063 3.13399 D106 -0.00474 -0.00002 -0.00302 0.00315 0.00013 -0.00461 D107 -0.00595 -0.00002 -0.00135 0.00090 -0.00045 -0.00640 D108 3.13913 -0.00005 -0.00278 0.00183 -0.00095 3.13818 D109 -0.00496 -0.00000 0.00023 -0.00037 -0.00014 -0.00510 D110 -3.14072 0.00002 0.00055 -0.00014 0.00041 -3.14031 D111 3.12545 -0.00004 -0.00141 0.00060 -0.00081 3.12464 D112 -0.01032 -0.00001 -0.00109 0.00083 -0.00026 -0.01057 D113 0.00038 0.00002 0.00063 -0.00029 0.00034 0.00072 D114 -3.13838 -0.00001 -0.00003 -0.00037 -0.00040 -3.13877 D115 3.13845 0.00004 0.00207 -0.00122 0.00084 3.13930 D116 -0.00031 0.00001 0.00141 -0.00130 0.00011 -0.00020 D117 -0.00074 -0.00000 -0.00095 0.00098 0.00003 -0.00071 D118 -3.14060 0.00003 -0.00027 0.00112 0.00085 -3.13975 D119 3.13503 -0.00002 -0.00125 0.00073 -0.00052 3.13450 D120 -0.00483 0.00001 -0.00057 0.00087 0.00030 -0.00453 D121 0.00302 -0.00000 0.00052 -0.00065 -0.00013 0.00289 D122 -3.14031 -0.00003 -0.00016 -0.00078 -0.00095 -3.14126 D123 -3.14141 0.00003 0.00119 -0.00058 0.00061 -3.14080 D124 -0.00155 -0.00000 0.00050 -0.00071 -0.00021 -0.00176 Item Value Threshold Converged? Maximum Force 0.001967 0.000002 NO RMS Force 0.000434 0.000001 NO Maximum Displacement 0.130849 0.000006 NO RMS Displacement 0.032793 0.000004 NO Predicted change in Energy=-1.106848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760531 -1.696500 2.589196 2 9 0 -3.543496 -1.005582 1.767037 3 9 0 -7.001778 -0.947771 -1.379970 4 8 0 -0.821825 0.235031 -1.278197 5 7 0 -2.119536 2.016500 0.698054 6 7 0 1.557669 -1.048922 0.243865 7 7 0 -1.857490 2.726728 -0.423996 8 7 0 -3.669234 3.559777 0.628998 9 7 0 8.645263 0.978525 -1.658289 10 6 0 -1.515400 -0.222554 -0.142787 11 6 0 -0.876859 -1.580323 0.278759 12 6 0 -1.360629 0.817558 0.994732 13 6 0 -3.002553 -0.431743 -0.468067 14 6 0 -0.812695 -2.560783 -0.897090 15 6 0 0.489914 -1.404473 0.890032 16 6 0 -3.942408 -0.807566 0.490445 17 6 0 -3.482381 -0.239204 -1.764035 18 6 0 2.659549 -0.980626 1.071567 19 6 0 -5.287234 -0.987591 0.218038 20 6 0 -4.823419 -0.408707 -2.090672 21 6 0 -3.206204 2.517641 1.301823 22 6 0 2.414827 -1.295339 2.379640 23 6 0 -5.703320 -0.780544 -1.087643 24 6 0 3.956950 -0.572270 0.498729 25 6 0 -2.812878 3.640103 -0.419081 26 6 0 5.150759 -0.713214 1.218069 27 6 0 4.001100 -0.029789 -0.791942 28 6 0 6.359015 -0.314100 0.670009 29 6 0 5.203613 0.370743 -1.352155 30 6 0 6.387892 0.230585 -0.619612 31 6 0 7.636636 0.643499 -1.193032 32 1 0 -1.527875 -1.999545 1.050143 33 1 0 -0.306720 1.086028 1.088584 34 1 0 -1.717728 0.428514 1.946920 35 1 0 -0.156016 -2.175977 -1.678332 36 1 0 -1.808018 -2.718592 -1.318748 37 1 0 -0.425966 -3.524164 -0.556972 38 1 0 -1.016124 1.182773 -1.376109 39 1 0 -2.774675 0.045381 -2.532676 40 1 0 -5.979932 -1.276496 0.998103 41 1 0 -5.182546 -0.257177 -3.101301 42 1 0 -3.608876 2.103867 2.214841 43 1 0 3.097546 -1.303035 3.216399 44 1 0 -2.887355 4.387221 -1.195982 45 1 0 5.146010 -1.147809 2.211155 46 1 0 3.079077 0.076779 -1.350485 47 1 0 7.277911 -0.428064 1.233500 48 1 0 5.228507 0.792024 -2.350690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435985 0.000000 3 F 8.750332 4.676185 0.000000 4 O 4.603411 4.268497 6.292948 0.000000 5 N 5.065331 3.507616 6.077941 2.960280 0.000000 6 N 2.560344 5.323890 8.712703 3.102772 4.808839 7 N 5.958046 4.644715 6.393710 2.830338 1.353546 8 N 7.147982 4.706745 5.954812 4.774836 2.188157 9 N 9.346972 12.815436 15.767624 9.503842 11.068453 10 C 3.849171 2.893741 5.670706 1.406977 2.466852 11 C 2.834195 3.107451 6.377001 2.392206 3.828472 12 C 3.655424 2.947067 6.370099 2.407458 1.449628 13 C 5.010716 2.370148 4.134204 2.420015 2.851921 14 C 3.921252 4.119890 6.414025 2.821684 5.020343 15 C 1.745186 4.146884 7.841360 3.018252 4.306871 16 C 5.226146 1.352046 3.588572 3.735391 3.367687 17 C 6.251131 3.613799 3.610502 2.745815 3.606582 18 C 2.534155 6.241961 9.967565 4.372548 5.653489 19 C 6.534555 2.332454 2.344115 4.865532 4.391957 20 C 7.398653 4.108087 2.353919 4.133675 4.579258 21 C 5.928854 3.569775 5.797195 4.189520 1.340346 22 C 1.715091 5.996737 10.145339 5.118370 5.861438 23 C 7.492630 3.586737 1.341421 4.989659 4.884228 24 C 3.981336 7.619255 11.124937 5.161965 6.607960 25 C 7.092131 5.186068 6.286396 4.036941 2.089210 26 C 4.703290 8.716474 12.429359 6.542344 7.783248 27 C 4.971047 8.026298 11.056753 4.854603 6.623410 28 C 6.077609 9.987058 13.531989 7.460664 8.793083 29 C 6.288777 9.388053 12.276433 6.027420 7.780770 30 C 6.758498 10.288667 13.462909 7.239736 8.792160 31 C 8.189118 11.682329 14.725835 8.468746 10.032159 32 H 2.774405 2.358946 6.080731 3.303483 4.074635 33 H 3.336664 3.913036 7.419831 2.567330 2.074751 34 H 3.327158 2.328609 6.394023 3.352828 2.059810 35 H 4.391099 4.971459 6.961463 2.533055 5.203795 36 H 4.786872 3.932983 5.487686 3.114179 5.156126 37 H 3.827075 4.632846 7.110304 3.848171 5.928089 38 H 5.212520 4.588668 6.353525 0.972396 2.492944 39 H 6.462616 4.492564 4.492603 2.328800 3.840850 40 H 6.938431 2.569217 2.609111 5.837150 5.082963 41 H 8.353058 5.191080 2.597980 4.752039 5.383934 42 H 5.802987 3.142209 5.809212 4.843709 2.127536 43 H 2.451497 6.803864 11.101764 6.158613 6.676775 44 H 8.040293 6.188080 6.739767 4.638303 3.130053 45 H 4.435809 8.702010 12.669054 7.050026 8.067868 46 H 4.903189 7.399251 10.132828 3.904780 5.914779 47 H 6.776657 10.849933 14.526178 8.506118 9.724948 48 H 7.110417 9.855714 12.391490 6.169845 8.049093 6 7 8 9 10 6 N 0.000000 7 N 5.134674 0.000000 8 N 6.979179 2.255035 0.000000 9 N 7.613326 10.718560 12.788330 0.000000 10 C 3.205641 2.982342 4.420483 10.343037 0.000000 11 C 2.492093 4.472828 5.860090 10.048416 1.558517 12 C 3.544574 2.429936 3.603218 10.352889 1.549108 13 C 4.656542 3.359918 4.192880 11.793096 1.536617 14 C 3.034160 5.410470 6.924594 10.127147 2.555403 15 C 1.297709 4.929887 6.481544 8.870307 2.546553 16 C 5.510889 4.204084 4.378071 12.894055 2.575576 17 C 5.485381 3.637682 4.493749 12.189086 2.549066 18 C 1.379817 6.031984 7.801578 6.864340 4.413562 19 C 6.845226 5.096225 4.844106 14.195094 3.865515 20 C 6.824823 4.626607 4.947485 13.546836 3.843422 21 C 6.044347 2.200272 1.324061 12.312125 3.529077 22 C 2.314514 6.503082 7.978263 7.764900 4.791679 23 C 7.386941 5.247075 5.091438 14.467267 4.329294 24 C 2.459411 6.748519 8.674644 5.388690 5.520911 25 C 6.444232 1.321758 1.355827 11.828298 4.084104 26 C 3.737923 7.977790 9.818234 4.831871 6.821316 27 C 2.842866 6.485124 8.587087 4.830684 5.557907 28 C 4.875909 8.829180 10.750552 3.509813 7.916781 29 C 4.225594 7.501421 9.634434 3.508287 6.852715 30 C 5.070877 8.617153 10.667161 2.594993 7.930619 31 C 6.471693 9.750368 11.817239 1.160188 9.252719 32 H 3.327814 4.961792 5.972339 10.940624 2.140312 33 H 2.957619 2.717477 4.199660 9.364554 2.165541 34 H 3.976360 3.304930 3.917920 10.985975 2.198113 35 H 2.811016 5.338996 7.110930 9.349535 2.832258 36 H 4.069079 5.518563 6.831965 11.093019 2.774657 37 H 3.271539 6.414093 7.880833 10.186968 3.501293 38 H 3.772160 1.999553 4.087736 9.667666 1.935278 39 H 5.260787 3.532333 4.811173 11.491314 2.714614 40 H 7.578660 5.919687 5.372625 15.034556 4.726994 41 H 7.566207 5.208421 5.547466 13.957706 4.711896 42 H 6.365376 3.227812 2.153652 12.900832 3.918327 43 H 3.357344 7.351452 8.725302 7.729507 5.807826 44 H 7.168197 2.100910 2.150941 12.034709 4.923566 45 H 4.093434 8.426450 10.117960 5.633708 7.125414 46 H 2.474639 5.678935 7.847886 5.647152 4.759974 47 H 5.838324 9.805894 11.666545 3.494365 8.902737 48 H 4.857556 7.593851 9.783086 3.491193 7.168296 11 12 13 14 15 11 C 0.000000 12 C 2.548820 0.000000 13 C 2.528945 2.529120 0.000000 14 C 1.532332 3.910551 3.084210 0.000000 15 C 1.507529 2.893594 3.871429 2.495526 0.000000 16 C 3.168527 3.092074 1.394028 3.846313 4.490150 17 C 3.572164 3.637221 1.395292 3.642601 4.917423 18 C 3.673467 4.404679 5.893314 4.292900 2.218089 19 C 4.450441 4.390904 2.449382 4.872365 5.831020 20 C 4.749971 4.797328 2.439042 4.705525 6.173139 21 C 4.823466 2.527991 3.445700 6.029469 5.404982 22 C 3.915368 4.542727 6.180877 4.770242 2.436418 23 C 5.079511 5.074365 2.792790 5.208049 6.531205 24 C 4.942698 5.518540 7.027740 5.352757 3.586923 25 C 5.611417 3.474861 4.076556 6.533009 6.170085 26 C 6.161684 6.692631 8.330593 6.591676 4.723232 27 C 5.229248 5.714747 7.022650 5.439633 4.128828 28 C 7.356240 7.808904 9.431225 7.677031 5.973581 29 C 6.590802 6.985470 8.292573 6.707973 5.513416 30 C 7.540760 7.936638 9.414994 7.727690 6.303855 31 C 8.921387 9.261068 10.717932 9.041361 7.720685 32 H 1.092979 2.822606 2.633940 2.148997 2.109791 33 H 2.844346 1.091608 3.463280 4.183079 2.622336 34 H 2.743219 1.088823 2.867574 4.224142 3.057865 35 H 2.169014 4.190180 3.551037 1.090707 2.758430 36 H 2.171346 4.249318 2.716662 1.092413 3.447624 37 H 2.163393 4.704459 4.026137 1.092403 2.725023 38 H 3.223769 2.423418 2.716082 3.779557 3.754649 39 H 3.761487 3.877936 2.131240 3.649191 4.947175 40 H 5.162473 5.071788 3.424624 5.651680 6.472014 41 H 5.631560 5.704349 3.422976 5.409320 7.030208 42 H 4.978513 2.863193 3.740982 6.265916 5.555506 43 H 4.950001 5.413690 7.179530 5.813150 3.496001 44 H 6.467499 4.457871 4.874992 7.257293 7.021475 45 H 6.340045 6.904976 8.607559 6.867594 4.846697 46 H 4.588012 5.075410 6.166319 4.723155 3.730655 47 H 8.290929 8.731149 10.420331 8.633992 6.866459 48 H 7.058153 7.389804 8.531836 7.060481 6.146636 16 17 18 19 20 16 C 0.000000 17 C 2.370093 0.000000 18 C 6.629744 6.805414 0.000000 19 C 1.383896 2.783198 7.992492 0.000000 20 C 2.756343 1.390613 8.143811 2.424948 0.000000 21 C 3.501047 4.132306 6.833590 4.218047 4.763183 22 C 6.649919 7.284403 1.367475 8.005558 8.553479 23 C 2.364720 2.383931 8.639433 1.385929 1.385119 24 C 7.902866 7.782974 1.475855 9.257765 9.155688 25 C 4.678123 4.160067 7.315780 5.286200 4.819684 26 C 9.122721 9.145968 2.509800 10.489377 10.513073 27 C 8.083859 7.549258 2.485260 9.392049 8.927620 28 C 10.314799 10.138207 3.780417 11.674458 11.518556 29 C 9.403898 8.717120 3.764690 10.694318 10.084360 30 C 10.441508 9.947497 4.269386 11.768355 11.325467 31 C 11.790418 11.168605 5.704172 13.102594 12.536580 32 H 2.750281 3.852076 4.309661 3.981108 4.822456 33 H 4.142668 4.469732 3.615260 5.464729 5.722104 34 H 2.932305 4.163056 4.681077 4.211384 5.162208 35 H 4.573063 3.850083 4.113176 5.598024 5.007785 36 H 3.388336 3.024754 5.356612 4.178878 3.876090 37 H 4.565343 4.646465 4.317653 5.537759 5.603204 38 H 4.001076 2.873139 4.917519 5.049174 4.187947 39 H 3.351175 1.082887 6.601064 3.866059 2.144508 40 H 2.151538 3.865636 8.644858 1.082496 3.410441 41 H 3.839467 2.163138 8.912613 3.400364 1.083193 42 H 3.400181 4.619247 7.079147 4.044901 5.130846 43 H 7.565532 8.320571 2.212712 8.910343 9.576351 44 H 5.562642 4.698994 8.045105 6.053716 5.248784 45 H 9.256131 9.543418 2.740273 10.623124 10.883083 46 H 7.312479 6.582067 2.675901 8.578363 7.951919 47 H 11.251299 11.171606 4.654118 12.618522 12.549609 48 H 9.733263 8.791311 4.631811 10.970241 10.126725 21 22 23 24 25 21 C 0.000000 22 C 6.877244 0.000000 23 C 4.777359 8.842589 0.000000 24 C 7.842403 2.537479 9.791873 0.000000 25 C 2.091921 7.714941 5.323885 8.026022 0.000000 26 C 8.960149 3.028769 11.096480 1.400891 9.222318 27 C 7.925811 3.765210 9.737907 1.400738 7.748382 28 C 9.995567 4.409341 12.198641 2.421963 10.047161 29 C 9.076221 4.947672 10.970717 2.422646 8.707667 30 C 10.048344 5.206650 12.142440 2.793697 9.814235 31 C 11.282902 6.617429 13.416163 4.228503 10.898210 32 H 4.825463 4.219996 4.846693 5.694250 5.967870 33 H 3.240678 3.839863 6.110921 4.612674 3.882934 34 H 2.645026 4.498547 5.153187 5.941448 4.136619 35 H 6.341531 4.883840 5.750542 4.922190 6.517009 36 H 6.020004 5.791040 4.356928 6.414420 6.500165 37 H 6.905668 4.654187 5.971561 5.388705 7.552687 38 H 3.708051 5.658455 5.089954 5.597022 3.191034 39 H 4.582757 7.270440 3.368565 7.408487 4.170224 40 H 4.709701 8.507701 2.161671 9.974314 6.017606 41 H 5.567140 9.425421 2.144746 9.828016 5.291354 42 H 1.080257 6.918580 4.859313 8.206611 3.151377 43 H 7.615802 1.079968 9.810863 2.942503 8.519651 44 H 3.136243 8.555097 5.886186 8.620505 1.080420 45 H 9.166346 2.740349 11.345701 2.162756 9.653297 46 H 7.245502 4.029611 8.828057 2.147444 6.948376 47 H 10.890295 5.071035 13.191828 3.404331 11.004773 48 H 9.352162 5.886416 11.116344 3.405487 8.746801 26 27 28 29 30 26 C 0.000000 27 C 2.414318 0.000000 28 C 1.385476 2.788888 0.000000 29 C 2.789948 1.385750 2.427573 0.000000 30 C 2.407972 2.407129 1.400228 1.399565 0.000000 31 C 3.719363 3.719047 2.453617 2.453429 1.434806 32 H 6.803455 6.151648 8.073925 7.530089 8.391718 33 H 5.747879 4.831018 6.824044 6.068988 6.961864 34 H 7.000777 6.357389 8.210710 7.667607 8.504549 35 H 6.220183 4.761661 7.171256 5.942878 7.052316 36 H 7.673432 6.422853 8.742835 7.662120 8.738386 37 H 6.492463 5.644890 7.605653 6.891646 7.780150 38 H 6.953774 5.194622 7.798712 6.272567 7.503227 39 H 8.800912 6.996208 9.685593 8.071714 9.361984 40 H 11.147105 10.216630 12.380770 11.545943 12.563892 41 H 11.209020 9.472286 12.142226 10.551119 11.843637 42 H 9.255307 8.456060 10.372652 9.663702 10.558347 43 H 2.925217 4.301670 4.254324 5.301768 5.281416 44 H 9.821067 8.192925 10.539435 9.034392 10.180375 45 H 1.084027 3.402849 2.131099 3.873822 3.384595 46 H 3.393144 1.083260 3.872102 2.144778 3.392063 47 H 2.146236 3.872794 1.083919 3.409754 2.158698 48 H 3.873994 2.147463 3.409718 1.084052 2.157781 31 32 33 34 35 31 C 0.000000 32 H 9.798254 0.000000 33 H 8.276382 3.318653 0.000000 34 H 9.869633 2.595327 1.777642 0.000000 35 H 8.301228 3.059036 4.280095 4.729140 0.000000 36 H 10.026014 2.491416 4.745976 4.536190 1.775625 37 H 9.098326 2.474164 4.896525 4.854049 1.774241 38 H 8.671481 4.034319 2.566579 3.479034 3.480276 39 H 10.514170 4.309619 4.504139 4.618517 3.538603 40 H 13.924740 4.510689 6.146140 4.687611 6.472277 41 H 12.991695 5.798875 6.567574 6.161142 5.565307 42 H 11.840938 4.746059 3.634375 2.540675 6.737663 43 H 6.620832 5.154834 4.671643 5.272259 5.941893 44 H 11.170042 6.905363 4.772504 5.188180 7.125197 45 H 4.582629 6.827455 5.998538 7.047377 6.655578 46 H 4.595357 5.594474 4.293165 5.831461 3.955783 47 H 2.676750 8.946790 7.735639 9.064449 8.172958 48 H 2.676064 8.062705 6.523326 8.176293 6.184996 36 37 38 39 40 36 H 0.000000 37 H 1.771812 0.000000 38 H 3.981336 4.813993 0.000000 39 H 3.169794 4.707600 2.392448 0.000000 40 H 4.985209 6.190058 6.026962 4.948477 0.000000 41 H 4.541310 6.306494 4.733795 2.492533 4.298831 42 H 6.243833 7.034814 4.523903 5.241390 4.304557 43 H 6.829050 5.620221 6.647756 8.327849 9.344632 44 H 7.188367 8.310041 3.715163 4.544339 6.815844 45 H 7.955255 6.660068 7.501465 9.309398 11.192616 46 H 5.630169 5.087414 4.241999 5.972016 9.455838 47 H 9.711571 8.493607 8.842844 10.745358 13.287049 48 H 7.931079 7.336209 6.332291 8.039994 11.879490 41 42 43 44 45 41 H 0.000000 42 H 6.025972 0.000000 43 H 10.467430 7.588557 0.000000 44 H 5.519835 4.167495 9.363075 0.000000 45 H 11.648798 9.339242 2.287098 10.333445 0.000000 46 H 8.451704 7.845339 4.770813 7.362207 4.296173 47 H 13.194041 11.220331 4.708813 11.507475 2.453334 48 H 10.490675 10.033161 6.318445 8.951312 4.957841 46 47 48 46 H 0.000000 47 H 4.956012 0.000000 48 H 2.476294 4.305240 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2847211 0.0625993 0.0595807 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.7719286830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7297883579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.002134 -0.004000 0.002767 Rot= 1.000000 0.000049 -0.000005 -0.000079 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3392 3195. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1628 982. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99620576 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000214596 -0.000024045 -0.000057942 2 9 0.000279805 0.000042611 0.000080098 3 9 0.000202917 0.000019150 0.000085000 4 8 -0.000057686 0.000206407 0.000125941 5 7 0.000034077 -0.000164264 -0.000132154 6 7 0.000099134 -0.000114547 0.000315941 7 7 0.000215338 -0.000054979 0.000170710 8 7 0.000204316 -0.000314295 -0.000061834 9 7 -0.000327323 -0.000140650 0.000223104 10 6 0.000120381 -0.000171622 -0.000029041 11 6 0.000045441 0.000151131 -0.000304419 12 6 -0.000302613 0.000251315 -0.000234604 13 6 0.000060289 -0.000005792 -0.000243353 14 6 0.000020434 0.000106223 -0.000024340 15 6 0.000388441 -0.000186174 -0.000049262 16 6 0.000070712 0.000027202 -0.000010665 17 6 0.000134308 -0.000076050 0.000209005 18 6 -0.000170389 0.000240054 -0.000259062 19 6 0.000008096 0.000028253 -0.000157576 20 6 -0.000064241 -0.000075167 0.000146661 21 6 0.000144221 0.000659709 -0.000182557 22 6 0.000095933 -0.000091019 0.000080282 23 6 -0.000255601 0.000014508 -0.000172625 24 6 0.000109561 0.000024016 -0.000138147 25 6 -0.000356976 -0.000137275 0.000270695 26 6 -0.000154024 0.000136996 -0.000335078 27 6 -0.000150141 -0.000118790 0.000320626 28 6 -0.000331808 0.000072226 -0.000289327 29 6 0.000193328 -0.000150945 0.000456050 30 6 0.000086550 -0.000033621 0.000100830 31 6 0.000559863 0.000247601 -0.000385806 32 1 -0.000102291 -0.000110631 0.000179406 33 1 0.000017649 -0.000100795 -0.000053431 34 1 -0.000215106 -0.000117362 0.000114883 35 1 -0.000047170 0.000059310 0.000172417 36 1 -0.000167030 0.000068466 -0.000028865 37 1 0.000011563 -0.000052600 0.000020326 38 1 -0.000092557 -0.000053352 -0.000020657 39 1 0.000156946 -0.000024562 0.000032507 40 1 0.000016117 0.000009843 -0.000049114 41 1 -0.000020227 0.000001544 0.000079158 42 1 -0.000124306 0.000019325 0.000007887 43 1 -0.000017094 0.000031020 -0.000072401 44 1 -0.000023470 0.000027799 0.000048597 45 1 -0.000057974 -0.000096174 0.000087662 46 1 -0.000206914 -0.000089824 0.000048348 47 1 0.000084860 0.000052933 -0.000110886 48 1 0.000099259 0.000006892 0.000027010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659709 RMS 0.000172639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564484 RMS 0.000143469 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.91D-05 DEPred=-1.11D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.5227D-01 3.5031D-01 Trust test= 8.96D-01 RLast= 1.17D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00231 0.00327 0.00386 0.00688 0.00738 Eigenvalues --- 0.01011 0.01089 0.01246 0.01448 0.01609 Eigenvalues --- 0.01611 0.01692 0.01715 0.01732 0.01791 Eigenvalues --- 0.02000 0.02098 0.02104 0.02154 0.02160 Eigenvalues --- 0.02173 0.02189 0.02190 0.02203 0.02208 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02329 0.02419 0.02486 Eigenvalues --- 0.02537 0.02565 0.02584 0.03787 0.04598 Eigenvalues --- 0.04826 0.05173 0.05399 0.05602 0.05677 Eigenvalues --- 0.05862 0.06716 0.07041 0.09228 0.12630 Eigenvalues --- 0.14697 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16014 0.16084 0.16963 Eigenvalues --- 0.17264 0.18570 0.20036 0.21826 0.22002 Eigenvalues --- 0.22337 0.22537 0.23251 0.23623 0.23894 Eigenvalues --- 0.23970 0.24164 0.24645 0.24827 0.24891 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25192 Eigenvalues --- 0.25713 0.26320 0.27871 0.28430 0.29220 Eigenvalues --- 0.29623 0.30402 0.32082 0.32851 0.34452 Eigenvalues --- 0.34512 0.34532 0.34599 0.34829 0.35099 Eigenvalues --- 0.35187 0.35405 0.35477 0.35492 0.35538 Eigenvalues --- 0.35624 0.35631 0.35716 0.35933 0.36011 Eigenvalues --- 0.36038 0.38318 0.40149 0.41943 0.42539 Eigenvalues --- 0.43074 0.43244 0.44621 0.45800 0.46010 Eigenvalues --- 0.46721 0.46824 0.47322 0.47516 0.47690 Eigenvalues --- 0.47817 0.48076 0.48234 0.49527 0.51701 Eigenvalues --- 0.52925 0.53027 0.54861 0.56457 0.59118 Eigenvalues --- 0.61282 0.65054 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.40016595D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14137 0.26407 0.31618 0.27838 Iteration 1 RMS(Cart)= 0.01694727 RMS(Int)= 0.00006974 Iteration 2 RMS(Cart)= 0.00015015 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00008 0.00275 -0.00279 -0.00004 3.29788 R2 3.24105 0.00020 0.00222 -0.00177 0.00045 3.24150 R3 2.55500 0.00015 0.00229 -0.00199 0.00029 2.55529 R4 2.53492 -0.00022 -0.00309 0.00273 -0.00037 2.53455 R5 2.65880 -0.00011 -0.00237 0.00190 -0.00047 2.65833 R6 1.83756 -0.00003 -0.00022 0.00019 -0.00004 1.83753 R7 2.55783 -0.00018 0.00010 -0.00052 -0.00043 2.55740 R8 2.73940 -0.00003 -0.00185 0.00174 -0.00011 2.73929 R9 2.53289 0.00011 0.00169 -0.00133 0.00036 2.53324 R10 2.45231 -0.00030 -0.00239 0.00197 -0.00043 2.45189 R11 2.60748 -0.00042 -0.00072 0.00003 -0.00069 2.60679 R12 2.49776 0.00011 0.00022 -0.00001 0.00021 2.49797 R13 2.50211 -0.00044 -0.00249 0.00171 -0.00078 2.50134 R14 2.56214 -0.00037 -0.00079 0.00025 -0.00054 2.56160 R15 2.19244 -0.00042 -0.00056 0.00033 -0.00023 2.19221 R16 2.94517 -0.00005 0.00260 -0.00318 -0.00058 2.94459 R17 2.92739 -0.00006 0.00028 -0.00050 -0.00022 2.92717 R18 2.90379 -0.00056 -0.00075 -0.00019 -0.00094 2.90285 R19 2.89569 -0.00024 -0.00010 -0.00037 -0.00047 2.89521 R20 2.84882 0.00005 -0.00017 0.00003 -0.00014 2.84867 R21 2.06543 0.00023 0.00100 -0.00049 0.00051 2.06594 R22 2.06284 -0.00001 0.00014 -0.00011 0.00003 2.06288 R23 2.05758 0.00021 0.00024 0.00008 0.00032 2.05790 R24 2.63433 -0.00033 -0.00114 0.00081 -0.00034 2.63399 R25 2.63672 -0.00040 -0.00017 -0.00039 -0.00056 2.63616 R26 2.06114 -0.00013 -0.00046 0.00029 -0.00017 2.06097 R27 2.06436 0.00015 0.00023 -0.00001 0.00022 2.06458 R28 2.06434 0.00006 0.00008 0.00003 0.00012 2.06446 R29 2.61519 0.00003 -0.00049 0.00054 0.00005 2.61523 R30 2.62788 0.00009 -0.00054 0.00062 0.00008 2.62796 R31 2.04636 0.00007 0.00020 -0.00006 0.00013 2.04649 R32 2.58415 0.00008 -0.00034 0.00047 0.00014 2.58429 R33 2.78896 -0.00011 0.00006 -0.00033 -0.00027 2.78870 R34 2.61903 -0.00003 0.00060 -0.00066 -0.00007 2.61896 R35 2.04562 -0.00005 -0.00004 -0.00006 -0.00010 2.04552 R36 2.61750 -0.00008 0.00040 -0.00053 -0.00013 2.61737 R37 2.04694 -0.00007 0.00005 -0.00018 -0.00013 2.04681 R38 2.04139 0.00004 0.00031 -0.00027 0.00004 2.04143 R39 2.04084 -0.00007 -0.00008 -0.00006 -0.00014 2.04071 R40 2.64730 -0.00028 -0.00107 0.00064 -0.00044 2.64686 R41 2.64701 -0.00050 -0.00016 -0.00065 -0.00081 2.64620 R42 2.04170 -0.00001 0.00002 -0.00011 -0.00009 2.04161 R43 2.61817 0.00010 -0.00023 0.00039 0.00016 2.61833 R44 2.04851 0.00012 0.00061 -0.00039 0.00023 2.04874 R45 2.61869 0.00022 -0.00018 0.00051 0.00033 2.61902 R46 2.04706 0.00014 0.00021 0.00008 0.00030 2.04736 R47 2.64605 -0.00034 -0.00042 -0.00013 -0.00055 2.64550 R48 2.04831 0.00001 0.00024 -0.00022 0.00002 2.04833 R49 2.64479 -0.00022 -0.00049 0.00015 -0.00034 2.64446 R50 2.04856 -0.00002 0.00028 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1.98592 A37 2.11280 0.00016 0.00177 -0.00147 0.00031 2.11311 A38 2.18467 -0.00022 -0.00122 0.00066 -0.00055 2.18412 A39 2.08263 -0.00028 -0.00058 0.00020 -0.00038 2.08225 A40 2.04150 0.00036 0.00038 0.00021 0.00059 2.04210 A41 2.15903 -0.00009 0.00020 -0.00042 -0.00022 2.15882 A42 2.13291 -0.00012 -0.00042 0.00017 -0.00026 2.13266 A43 2.06099 -0.00008 -0.00318 0.00263 -0.00055 2.06045 A44 2.08926 0.00020 0.00360 -0.00280 0.00080 2.09006 A45 2.00369 -0.00003 -0.00071 0.00064 -0.00007 2.00362 A46 2.07473 -0.00029 -0.00135 0.00040 -0.00095 2.07378 A47 2.20468 0.00032 0.00207 -0.00105 0.00102 2.20570 A48 2.04626 0.00001 0.00064 -0.00051 0.00013 2.04639 A49 2.11147 0.00002 0.00057 -0.00050 0.00008 2.11155 A50 2.12545 -0.00002 -0.00121 0.00101 -0.00021 2.12524 A51 2.06603 0.00004 0.00109 -0.00087 0.00022 2.06625 A52 2.11979 0.00002 0.00099 -0.00086 0.00013 2.11991 A53 2.09737 -0.00006 -0.00207 0.00173 -0.00035 2.09702 A54 1.92719 0.00012 -0.00036 0.00109 0.00073 1.92792 A55 2.14090 0.00005 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2.07797 A74 2.09639 0.00022 0.00333 -0.00231 0.00102 2.09741 A75 2.08791 0.00016 0.00084 -0.00038 0.00046 2.08837 A76 2.09830 0.00007 0.00138 -0.00090 0.00049 2.09879 A77 2.09695 -0.00023 -0.00222 0.00127 -0.00094 2.09601 A78 2.08719 0.00024 0.00179 -0.00098 0.00081 2.08800 A79 2.09975 -0.00002 0.00048 -0.00040 0.00008 2.09983 A80 2.09625 -0.00023 -0.00227 0.00138 -0.00089 2.09536 A81 2.09852 -0.00033 -0.00170 0.00072 -0.00098 2.09754 A82 2.09206 0.00016 0.00031 0.00011 0.00042 2.09248 A83 2.09260 0.00017 0.00139 -0.00083 0.00056 2.09316 A84 3.14347 -0.00015 -0.00190 -0.00210 -0.00400 3.13947 A85 3.14098 0.00001 -0.00003 0.00017 0.00014 3.14112 D1 0.00709 0.00000 -0.00029 0.00011 -0.00019 0.00691 D2 3.13695 0.00004 0.00303 -0.00104 0.00197 3.13893 D3 -0.00606 0.00002 0.00143 -0.00117 0.00026 -0.00580 D4 3.12378 -0.00002 0.00052 -0.00103 -0.00050 3.12327 D5 -2.83738 -0.00028 0.00489 -0.00646 -0.00157 -2.83895 D6 -0.75367 0.00011 0.00789 -0.00817 -0.00028 -0.75395 D7 1.35985 -0.00000 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3.13993 D116 -0.00020 0.00001 0.00103 -0.00069 0.00034 0.00014 D117 -0.00071 -0.00001 -0.00079 0.00058 -0.00021 -0.00092 D118 -3.13975 0.00000 -0.00097 0.00112 0.00015 -3.13960 D119 3.13450 -0.00001 -0.00053 0.00014 -0.00039 3.13411 D120 -0.00453 -0.00000 -0.00072 0.00069 -0.00003 -0.00456 D121 0.00289 0.00000 0.00053 -0.00044 0.00009 0.00298 D122 -3.14126 -0.00001 0.00072 -0.00099 -0.00027 -3.14153 D123 -3.14080 0.00001 0.00040 -0.00002 0.00039 -3.14041 D124 -0.00176 0.00000 0.00059 -0.00056 0.00003 -0.00173 Item Value Threshold Converged? Maximum Force 0.000564 0.000002 NO RMS Force 0.000143 0.000001 NO Maximum Displacement 0.100968 0.000006 NO RMS Displacement 0.016974 0.000004 NO Predicted change in Energy=-2.075228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764314 -1.702748 2.595950 2 9 0 -3.557721 -1.003309 1.766946 3 9 0 -6.991610 -0.960341 -1.407439 4 8 0 -0.816995 0.241297 -1.256866 5 7 0 -2.116322 2.018696 0.708424 6 7 0 1.554516 -1.050906 0.249433 7 7 0 -1.830019 2.728248 -0.407840 8 7 0 -3.651534 3.575805 0.617724 9 7 0 8.631664 0.987872 -1.676630 10 6 0 -1.517247 -0.223264 -0.128723 11 6 0 -0.879387 -1.581864 0.290046 12 6 0 -1.373251 0.812227 1.014256 13 6 0 -3.001013 -0.434868 -0.465364 14 6 0 -0.818734 -2.559355 -0.888131 15 6 0 0.489114 -1.408419 0.897943 16 6 0 -3.947552 -0.809550 0.486736 17 6 0 -3.470278 -0.247742 -1.765664 18 6 0 2.658478 -0.982722 1.073755 19 6 0 -5.289897 -0.992493 0.204101 20 6 0 -4.808460 -0.420346 -2.102408 21 6 0 -3.207503 2.529546 1.296125 22 6 0 2.417875 -1.299818 2.382092 23 6 0 -5.695978 -0.790030 -1.105407 24 6 0 3.952996 -0.571909 0.496531 25 6 0 -2.778130 3.649306 -0.416321 26 6 0 5.150431 -0.712784 1.209376 27 6 0 3.990140 -0.027099 -0.792914 28 6 0 6.355522 -0.310922 0.656167 29 6 0 5.189681 0.376247 -1.357892 30 6 0 6.377945 0.236547 -0.632088 31 6 0 7.623598 0.652187 -1.210931 32 1 0 -1.529465 -2.001988 1.062109 33 1 0 -0.318629 1.071012 1.125840 34 1 0 -1.749483 0.423235 1.959265 35 1 0 -0.162458 -2.172888 -1.668767 36 1 0 -1.815128 -2.713834 -1.308792 37 1 0 -0.433076 -3.524414 -0.551369 38 1 0 -1.013667 1.188847 -1.351660 39 1 0 -2.756091 0.034683 -2.529187 40 1 0 -5.988399 -1.280200 0.979346 41 1 0 -5.159848 -0.272789 -3.116267 42 1 0 -3.628858 2.118011 2.201721 43 1 0 3.103017 -1.307612 3.216773 44 1 0 -2.833925 4.398325 -1.192890 45 1 0 5.150995 -1.150079 2.201417 46 1 0 3.064792 0.078483 -1.346426 47 1 0 7.277645 -0.424886 1.214381 48 1 0 5.209532 0.799424 -2.355710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456058 0.000000 3 F 8.759717 4.676554 0.000000 4 O 4.596090 4.266623 6.292256 0.000000 5 N 5.070500 3.511498 6.092615 2.951231 0.000000 6 N 2.560363 5.332924 8.705728 3.092376 4.807097 7 N 5.948701 4.651792 6.422375 2.816379 1.353320 8 N 7.160741 4.722054 5.986151 4.761055 2.188536 9 N 9.348239 12.822017 15.746577 9.487398 11.057589 10 C 3.849446 2.892329 5.669836 1.406726 2.467001 11 C 2.834353 3.112785 6.373933 2.391808 3.830024 12 C 3.660061 2.938473 6.369659 2.406944 1.449571 13 C 5.015661 2.369864 4.133823 2.419424 2.860146 14 C 3.921561 4.119802 6.397728 2.824822 5.019091 15 C 1.745162 4.158865 7.840714 3.011759 4.309216 16 C 5.239110 1.352202 3.588443 3.734276 3.376614 17 C 6.250799 3.613566 3.610526 2.745532 3.618155 18 C 2.534437 6.254764 9.963986 4.359923 5.651610 19 C 6.548196 2.333031 2.343911 4.864516 4.403769 20 C 7.401009 4.108053 2.353874 4.133341 4.593181 21 C 5.947872 3.581255 5.814467 4.179518 1.340535 22 C 1.715329 6.014489 10.149591 5.106999 5.862820 23 C 7.501231 3.587205 1.341228 4.989093 4.898250 24 C 3.981714 7.629609 11.115771 5.146699 6.602481 25 C 7.089934 5.198196 6.323335 4.020832 2.088522 26 C 4.705384 8.730819 12.423291 6.527081 7.779309 27 C 4.969723 8.029700 11.038452 4.836924 6.612728 28 C 6.079601 9.999281 13.521322 7.443765 8.786467 29 C 6.288001 9.390678 12.254500 6.009040 7.768203 30 C 6.759729 10.296119 13.445397 7.222017 8.782118 31 C 8.190717 11.688897 14.705209 8.450713 10.020844 32 H 2.775542 2.368117 6.084301 3.304177 4.078652 33 H 3.320804 3.899429 7.421089 2.571786 2.074619 34 H 3.353260 2.311221 6.381917 3.353526 2.060260 35 H 4.389504 4.969894 6.940885 2.535029 5.199807 36 H 4.787779 3.927174 5.466300 3.119578 5.153322 37 H 3.828554 4.636158 7.093779 3.850416 5.928446 38 H 5.206358 4.582953 6.352788 0.972377 2.479605 39 H 6.455924 4.491860 4.493107 2.328430 3.850680 40 H 6.956371 2.570054 2.608732 5.836011 5.094026 41 H 8.352838 5.190977 2.597724 4.752056 5.398353 42 H 5.835544 3.152258 5.814670 4.836368 2.127807 43 H 2.451751 6.823491 11.108799 6.146467 6.678147 44 H 8.032791 6.201787 6.785844 4.620929 3.129310 45 H 4.438926 8.720782 12.668966 7.036515 8.067470 46 H 4.899725 7.397367 10.110098 3.886231 5.901760 47 H 6.779760 10.864854 14.517998 8.489644 9.719758 48 H 7.109132 9.854484 12.363812 6.151258 8.033908 6 7 8 9 10 6 N 0.000000 7 N 5.115573 0.000000 8 N 6.974600 2.255670 0.000000 9 N 7.612644 10.681084 12.760815 0.000000 10 C 3.203704 2.981134 4.421006 10.337469 0.000000 11 C 2.491475 4.468535 5.864616 10.046464 1.558212 12 C 3.553595 2.429429 3.603494 10.361951 1.548993 13 C 4.652234 3.373402 4.204968 11.781788 1.536120 14 C 3.033445 5.404824 6.923333 10.124948 2.553809 15 C 1.297483 4.918889 6.485829 8.869710 2.546394 16 C 5.512470 4.219031 4.397285 12.889824 2.574666 17 C 5.473047 3.659324 4.509202 12.165182 2.548432 18 C 1.379452 6.009412 7.797717 6.864897 4.411282 19 C 6.844812 5.117532 4.870796 14.186925 3.864630 20 C 6.812945 4.653635 4.970595 13.520403 3.842702 21 C 6.049134 2.200100 1.323650 12.303654 3.530598 22 C 2.314213 6.484878 7.982633 7.766461 4.790443 23 C 7.380603 5.273567 5.119516 14.448825 4.328617 24 C 2.458292 6.719538 8.662973 5.389386 5.516888 25 C 6.427056 1.321868 1.355538 11.783676 4.082810 26 C 3.737168 7.948760 9.809008 4.831174 6.818216 27 C 2.840235 6.450928 8.565395 4.832687 5.550761 28 C 4.874697 8.796122 10.735423 3.508507 7.912284 29 C 4.223113 7.463960 9.607669 3.510403 6.844936 30 C 5.069525 8.580766 10.644394 2.595151 7.924573 31 C 6.470467 9.712151 11.790680 1.160067 9.246223 32 H 3.328053 4.962481 5.984349 10.940224 2.140581 33 H 2.962988 2.717150 4.200051 9.379152 2.164662 34 H 4.001628 3.304959 3.918702 11.013935 2.198088 35 H 2.808262 5.328398 7.102757 9.344894 2.829880 36 H 4.067911 5.516176 6.829598 11.089337 2.772045 37 H 3.272621 6.408419 7.882789 10.188054 3.500235 38 H 3.765044 1.981661 4.066249 9.652897 1.934742 39 H 5.242191 3.551481 4.821246 11.459336 2.713577 40 H 7.581617 5.940039 5.401156 15.031454 4.726112 41 H 7.550900 5.237324 5.570401 13.923636 4.711307 42 H 6.381287 3.227695 2.152841 12.908881 3.920642 43 H 3.356912 7.332178 8.730795 7.731790 5.806461 44 H 7.143727 2.100783 2.150197 11.971839 4.921908 45 H 4.093255 8.401440 10.115660 5.632508 7.124183 46 H 2.470469 5.644588 7.822926 5.650318 4.750677 47 H 5.837570 9.773607 11.653689 3.491016 8.899140 48 H 4.854856 7.554458 9.750286 3.493945 7.159254 11 12 13 14 15 11 C 0.000000 12 C 2.549520 0.000000 13 C 2.527358 2.528662 0.000000 14 C 1.532081 3.910771 3.074820 0.000000 15 C 1.507454 2.900552 3.871356 2.495031 0.000000 16 C 3.169983 3.087955 1.393849 3.839477 4.495748 17 C 3.566306 3.639919 1.394993 3.625507 4.911086 18 C 3.672827 4.413641 5.890575 4.292525 2.217717 19 C 4.450544 4.387879 2.449105 4.862029 5.835356 20 C 4.744531 4.799322 2.438645 4.686976 6.167875 21 C 4.830735 2.528460 3.454451 6.031095 5.415819 22 C 3.915117 4.550204 6.182273 4.770370 2.436106 23 C 5.076794 5.074068 2.792603 5.192805 6.530787 24 C 4.941110 5.527457 7.021557 5.351321 3.585995 25 C 5.609752 3.474082 4.090545 6.527581 6.163016 26 C 6.161101 6.702400 8.326346 6.590925 4.723217 27 C 5.225169 5.721564 7.010691 5.435684 4.126043 28 C 7.354811 7.818160 9.424327 7.675302 5.973082 29 C 6.586613 6.992084 8.279008 6.703691 5.510821 30 C 7.538290 7.944992 9.404438 7.724947 6.302796 31 C 8.918782 9.269324 10.706069 9.038317 7.719735 32 H 1.093246 2.818954 2.637137 2.149240 2.110435 33 H 2.837384 1.091626 3.463349 4.181596 2.617626 34 H 2.750233 1.088994 2.860331 4.227269 3.081019 35 H 2.168005 4.192319 3.539249 1.090617 2.756258 36 H 2.171003 4.245576 2.703956 1.092530 3.447220 37 H 2.163487 4.705483 4.018332 1.092465 2.725504 38 H 3.223363 2.422540 2.715053 3.781782 3.750315 39 H 3.752775 3.882372 2.130688 3.629800 4.935497 40 H 5.164121 5.067451 3.424361 5.643505 6.479294 41 H 5.624855 5.707609 3.422591 5.388715 7.022415 42 H 4.990307 2.864071 3.744959 6.270704 5.576131 43 H 4.949796 5.420496 7.181852 5.813539 3.495658 44 H 6.463898 4.457035 4.890498 7.250047 7.009455 45 H 6.340763 6.915619 8.606885 6.867971 4.847568 46 H 4.581630 5.080100 6.150917 4.716990 3.725880 47 H 8.290365 8.741195 10.415011 8.632952 6.866704 48 H 7.053048 7.395259 8.515276 7.055152 6.143547 16 17 18 19 20 16 C 0.000000 17 C 2.369963 0.000000 18 C 6.634321 6.794420 0.000000 19 C 1.383922 2.783099 7.995815 0.000000 20 C 2.756140 1.390654 8.133846 2.424689 0.000000 21 C 3.514590 4.142093 6.840702 4.234813 4.776500 22 C 6.659685 7.278811 1.367547 8.015475 8.550096 23 C 2.364802 2.384063 8.636134 1.385894 1.385051 24 C 7.904127 7.767085 1.475714 9.257077 9.140053 25 C 4.697281 4.181720 7.296076 5.314150 4.850484 26 C 9.127150 9.131470 2.510197 10.492343 10.499188 27 C 8.078161 7.526803 2.484149 9.383235 8.904200 28 C 10.316525 10.120060 3.780719 11.674103 11.500270 29 C 9.396690 8.691980 3.763867 10.683389 10.057419 30 C 10.438485 9.925071 4.269772 11.762154 11.301726 31 C 11.786020 11.144132 5.704835 13.094489 12.510041 32 H 2.756830 3.852328 4.310209 3.986992 4.823647 33 H 4.136913 4.475801 3.617140 5.460875 5.727505 34 H 2.918837 4.157697 4.710729 4.197549 5.154237 35 H 4.564189 3.828478 4.110426 5.584943 4.984454 36 H 3.376011 3.004973 5.355972 4.162436 3.853563 37 H 4.560668 4.629869 4.319599 5.529020 5.584348 38 H 3.997620 2.875782 4.907444 5.046263 4.189699 39 H 3.350836 1.082957 6.582847 3.866022 2.145090 40 H 2.151565 3.865486 8.652508 1.082445 3.410105 41 H 3.839192 2.163193 8.898681 3.399959 1.083123 42 H 3.407837 4.621913 7.100524 4.052749 5.134223 43 H 7.577051 8.316021 2.212621 8.922808 9.574570 44 H 5.584198 4.724294 8.016224 6.086403 5.286360 45 H 9.264969 9.533010 2.740852 10.631384 10.874105 46 H 7.302195 6.556624 2.673672 8.564574 7.925177 47 H 11.255331 11.154814 4.654853 12.620853 12.532958 48 H 9.722164 8.762637 4.630891 10.954524 10.095155 21 22 23 24 25 21 C 0.000000 22 C 6.891171 0.000000 23 C 4.793688 8.846307 0.000000 24 C 7.844177 2.538068 9.783479 0.000000 25 C 2.090620 7.702170 5.356900 7.997500 0.000000 26 C 8.965227 3.030962 11.090932 1.400659 9.194172 27 C 7.918748 3.764637 9.721141 1.400309 7.711502 28 C 9.996462 4.411553 12.188984 2.421927 10.012854 29 C 9.066046 4.947684 10.950868 2.422245 8.665188 30 C 10.042741 5.208440 12.126727 2.794237 9.773801 31 C 11.274864 6.619644 13.397844 4.229321 10.854035 32 H 4.837910 4.221006 4.850443 5.694065 5.973445 33 H 3.240665 3.832423 6.112104 4.619740 3.882654 34 H 2.646152 4.529302 5.141891 5.970609 4.136309 35 H 6.338435 4.881580 5.731449 4.918191 6.504483 36 H 6.018084 5.791406 4.336286 6.412355 6.497186 37 H 6.910941 4.656387 5.956672 5.390084 7.548495 38 H 3.690684 5.648880 5.089266 5.584247 3.168919 39 H 4.589241 7.257513 3.369011 7.384766 4.186907 40 H 4.727356 8.522531 2.161474 9.978283 6.045969 41 H 5.579779 9.418526 2.144419 9.807431 5.324014 42 H 1.080280 6.948170 4.864852 8.223615 3.150038 43 H 7.631208 1.079895 9.816895 2.943373 8.506368 44 H 3.134819 8.534093 5.926047 8.580190 1.080372 45 H 9.177346 2.743174 11.345551 2.162434 9.631078 46 H 7.234118 4.027413 8.807013 2.146720 6.910543 47 H 10.893744 5.074093 13.184446 3.404440 10.971638 48 H 9.336792 5.886164 11.091427 3.405101 8.699758 26 27 28 29 30 26 C 0.000000 27 C 2.413629 0.000000 28 C 1.385561 2.788445 0.000000 29 C 2.788977 1.385924 2.426483 0.000000 30 C 2.408113 2.407693 1.399937 1.399386 0.000000 31 C 3.719891 3.719971 2.453905 2.453914 1.435085 32 H 6.804759 6.148767 8.074498 7.527239 8.390976 33 H 5.753219 4.842825 6.831883 6.082195 6.973575 34 H 7.032901 6.381267 8.241855 7.691406 8.532587 35 H 6.216301 4.755586 7.166331 5.936339 7.046769 36 H 7.672313 6.417618 8.740399 7.656263 8.734365 37 H 6.494693 5.643971 7.607217 6.890648 7.780833 38 H 6.940549 5.179654 7.783677 6.256348 7.487362 39 H 8.777736 6.966355 9.658541 8.038898 9.331149 40 H 11.155645 10.211876 12.386135 11.539322 12.562791 41 H 11.189578 9.443549 12.117610 10.517884 11.813181 42 H 9.277611 8.462769 10.391164 9.668050 10.569128 43 H 2.928373 4.301662 4.257803 5.302557 5.284251 44 H 9.779788 8.143231 10.490089 8.976780 10.123904 45 H 1.084146 3.402159 2.131401 3.872964 3.384803 46 H 3.392362 1.083417 3.871811 2.145681 3.392970 47 H 2.146613 3.872357 1.083928 3.408518 2.157869 48 H 3.872997 2.147647 3.408455 1.084026 2.157057 31 32 33 34 35 31 C 0.000000 32 H 9.797444 0.000000 33 H 8.289444 3.303561 0.000000 34 H 9.897334 2.595189 1.778077 0.000000 35 H 8.295380 3.058692 4.284519 4.735094 0.000000 36 H 10.021438 2.491887 4.742574 4.530531 1.775816 37 H 9.098847 2.474502 4.893268 4.860056 1.774383 38 H 8.655066 4.034074 2.575843 3.477040 3.482295 39 H 10.481272 4.306977 4.513804 4.616323 3.512922 40 H 13.921850 4.517734 6.139703 4.672295 6.461500 41 H 12.957715 5.799020 6.575612 6.154353 5.538912 42 H 11.849582 4.762411 3.634741 2.542262 6.738576 43 H 6.624276 5.156028 4.662351 5.303199 5.939741 44 H 11.108270 6.910184 4.772236 5.187816 7.109433 45 H 4.583236 6.830250 6.000575 7.081705 6.652612 46 H 4.596761 5.588970 4.306361 5.850101 3.948128 47 H 2.676174 8.948498 7.742669 9.097428 8.168426 48 H 2.675801 8.058751 6.538769 8.196854 6.177767 36 37 38 39 40 36 H 0.000000 37 H 1.772230 0.000000 38 H 3.984357 4.815847 0.000000 39 H 3.151051 4.687786 2.398897 0.000000 40 H 4.970621 6.183947 6.023100 4.948388 0.000000 41 H 4.518055 6.284437 4.737197 2.493442 4.298304 42 H 6.241798 7.044819 4.508778 5.242468 4.313870 43 H 6.829814 5.622905 6.637016 8.315466 9.362728 44 H 7.185694 8.303338 3.693141 4.564332 6.849450 45 H 7.955738 6.663118 7.489859 9.290010 11.206984 46 H 5.622461 5.084099 4.226910 5.939993 9.445395 47 H 9.710005 8.495891 8.828055 10.719205 13.295666 48 H 7.923690 7.334184 6.315693 8.004128 11.867649 41 42 43 44 45 41 H 0.000000 42 H 6.028337 0.000000 43 H 10.461988 7.621244 0.000000 44 H 5.561350 4.165949 9.340778 0.000000 45 H 11.634470 9.368363 2.291283 10.298789 0.000000 46 H 8.420240 7.845633 4.769225 7.312966 4.295206 47 H 13.170758 11.242462 4.713417 11.458715 2.454137 48 H 10.452375 10.031250 6.318985 8.888275 4.956954 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.477563 4.303669 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830376 0.0627237 0.0596822 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.7834084204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7413078076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.001374 -0.000048 -0.001480 Rot= 1.000000 -0.000027 -0.000015 -0.000077 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2451 689. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1293 816. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99621249 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000078889 0.000019436 -0.000095988 2 9 0.000020123 -0.000127029 0.000009500 3 9 0.000068408 0.000024083 0.000036650 4 8 0.000019745 -0.000338383 0.000052210 5 7 -0.000145134 -0.000399788 0.000226043 6 7 0.000011799 -0.000150094 0.000146453 7 7 -0.000417212 0.000359887 0.000157643 8 7 0.000423696 -0.000210128 -0.000191240 9 7 -0.000170533 -0.000014966 -0.000011919 10 6 0.000058116 0.000032857 -0.000103368 11 6 -0.000019289 0.000043217 -0.000066616 12 6 0.000143514 0.000039956 0.000037879 13 6 -0.000005314 0.000131279 -0.000059610 14 6 -0.000017834 -0.000052354 -0.000049509 15 6 0.000042453 -0.000036804 0.000058025 16 6 -0.000009425 0.000047302 0.000080321 17 6 0.000038554 0.000000124 0.000034058 18 6 -0.000085451 0.000122621 -0.000015311 19 6 0.000035824 0.000017918 -0.000005851 20 6 -0.000042673 -0.000041027 0.000046156 21 6 0.000075805 -0.000087513 0.000181612 22 6 0.000111739 -0.000041228 0.000029703 23 6 -0.000074821 -0.000025403 -0.000107481 24 6 0.000089239 -0.000037226 0.000002245 25 6 -0.000180955 0.000438692 -0.000320756 26 6 0.000002899 0.000047025 -0.000104153 27 6 -0.000030106 0.000044786 -0.000037489 28 6 -0.000127138 -0.000015481 -0.000016550 29 6 0.000017701 -0.000070410 0.000161436 30 6 -0.000044300 0.000046237 -0.000133279 31 6 0.000278682 0.000013925 0.000071232 32 1 -0.000035257 -0.000076440 0.000083334 33 1 -0.000013443 0.000037185 -0.000017574 34 1 -0.000002023 0.000020902 -0.000060834 35 1 -0.000018651 0.000022458 0.000067289 36 1 -0.000021516 -0.000003252 -0.000012573 37 1 0.000000883 -0.000012110 -0.000009154 38 1 0.000085581 0.000217376 -0.000098779 39 1 0.000033785 0.000017035 0.000026125 40 1 -0.000003746 0.000000589 -0.000013553 41 1 -0.000012105 0.000005671 0.000013114 42 1 -0.000023478 -0.000020727 0.000034279 43 1 0.000032655 0.000003663 -0.000028697 44 1 -0.000003931 0.000035630 -0.000033044 45 1 -0.000025071 -0.000036664 0.000046354 46 1 -0.000033450 -0.000019881 0.000021287 47 1 0.000031719 0.000010971 -0.000017209 48 1 0.000018825 0.000016081 -0.000012417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438692 RMS 0.000113815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533399 RMS 0.000094237 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.72D-06 DEPred=-2.08D-05 R= 3.24D-01 Trust test= 3.24D-01 RLast= 5.84D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00278 0.00350 0.00628 0.00693 0.00801 Eigenvalues --- 0.00939 0.01089 0.01241 0.01440 0.01610 Eigenvalues --- 0.01682 0.01712 0.01730 0.01788 0.01820 Eigenvalues --- 0.02001 0.02096 0.02103 0.02153 0.02154 Eigenvalues --- 0.02160 0.02189 0.02189 0.02201 0.02206 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02278 0.02289 0.02338 0.02416 0.02490 Eigenvalues --- 0.02552 0.02565 0.02617 0.03816 0.04673 Eigenvalues --- 0.04913 0.05322 0.05444 0.05603 0.05672 Eigenvalues --- 0.05850 0.06737 0.07007 0.09213 0.12613 Eigenvalues --- 0.14668 0.15703 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16135 0.16860 Eigenvalues --- 0.17091 0.18336 0.20044 0.21426 0.21922 Eigenvalues --- 0.22318 0.22590 0.22904 0.23412 0.23664 Eigenvalues --- 0.23966 0.24100 0.24605 0.24777 0.24862 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25335 Eigenvalues --- 0.26174 0.26979 0.28026 0.29009 0.29258 Eigenvalues --- 0.29643 0.31307 0.32617 0.33151 0.34291 Eigenvalues --- 0.34506 0.34530 0.34606 0.34870 0.35086 Eigenvalues --- 0.35186 0.35394 0.35474 0.35492 0.35503 Eigenvalues --- 0.35614 0.35626 0.35712 0.35935 0.36026 Eigenvalues --- 0.36084 0.38558 0.39972 0.41904 0.42543 Eigenvalues --- 0.42991 0.43212 0.44521 0.44907 0.45837 Eigenvalues --- 0.46589 0.46813 0.47280 0.47504 0.47645 Eigenvalues --- 0.47811 0.48044 0.48233 0.49391 0.51981 Eigenvalues --- 0.52910 0.53234 0.54659 0.56298 0.59541 Eigenvalues --- 0.61582 0.65113 1.27982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.29859919D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.13798 0.30219 0.18718 0.19765 0.17501 Iteration 1 RMS(Cart)= 0.01120905 RMS(Int)= 0.00002485 Iteration 2 RMS(Cart)= 0.00005334 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00005 0.00178 -0.00201 -0.00023 3.29765 R2 3.24150 0.00009 0.00101 -0.00083 0.00018 3.24168 R3 2.55529 0.00003 0.00118 -0.00116 0.00002 2.55532 R4 2.53455 -0.00008 -0.00163 0.00159 -0.00004 2.53451 R5 2.65833 0.00005 -0.00107 0.00104 -0.00003 2.65830 R6 1.83753 0.00020 -0.00011 0.00024 0.00013 1.83765 R7 2.55740 0.00039 0.00046 -0.00038 0.00008 2.55748 R8 2.73929 0.00023 -0.00107 0.00133 0.00026 2.73956 R9 2.53324 -0.00011 0.00074 -0.00075 -0.00001 2.53323 R10 2.45189 -0.00009 -0.00113 0.00103 -0.00010 2.45178 R11 2.60679 -0.00006 0.00016 -0.00046 -0.00030 2.60649 R12 2.49797 0.00001 -0.00005 0.00013 0.00008 2.49805 R13 2.50134 0.00015 -0.00087 0.00076 -0.00011 2.50123 R14 2.56160 -0.00020 -0.00001 -0.00030 -0.00032 2.56128 R15 2.19221 -0.00015 -0.00015 0.00004 -0.00011 2.19210 R16 2.94459 0.00015 0.00220 -0.00236 -0.00016 2.94444 R17 2.92717 0.00012 0.00037 -0.00033 0.00004 2.92722 R18 2.90285 -0.00007 0.00034 -0.00080 -0.00046 2.90238 R19 2.89521 0.00002 0.00035 -0.00053 -0.00017 2.89504 R20 2.84867 0.00007 0.00003 0.00000 0.00003 2.84871 R21 2.06594 0.00011 0.00017 0.00010 0.00028 2.06621 R22 2.06288 -0.00001 0.00006 -0.00006 -0.00000 2.06287 R23 2.05790 -0.00006 -0.00012 0.00019 0.00007 2.05797 R24 2.63399 0.00004 -0.00043 0.00037 -0.00006 2.63393 R25 2.63616 -0.00007 0.00039 -0.00068 -0.00029 2.63587 R26 2.06097 -0.00005 -0.00015 0.00004 -0.00011 2.06086 R27 2.06458 0.00002 -0.00005 0.00016 0.00011 2.06469 R28 2.06446 0.00001 -0.00005 0.00011 0.00006 2.06452 R29 2.61523 0.00000 -0.00036 0.00040 0.00005 2.61528 R30 2.62796 0.00004 -0.00041 0.00050 0.00009 2.62805 R31 2.04649 0.00001 0.00001 0.00005 0.00006 2.04655 R32 2.58429 -0.00003 -0.00034 0.00039 0.00006 2.58435 R33 2.78870 0.00001 0.00028 -0.00039 -0.00011 2.78859 R34 2.61896 0.00002 0.00044 -0.00048 -0.00004 2.61892 R35 2.04552 -0.00001 0.00006 -0.00011 -0.00005 2.04548 R36 2.61737 -0.00005 0.00037 -0.00049 -0.00011 2.61725 R37 2.04681 -0.00001 0.00015 -0.00022 -0.00007 2.04674 R38 2.04143 0.00004 0.00016 -0.00012 0.00004 2.04148 R39 2.04071 -0.00000 0.00008 -0.00013 -0.00006 2.04065 R40 2.64686 -0.00008 -0.00029 0.00010 -0.00019 2.64667 R41 2.64620 -0.00003 0.00063 -0.00098 -0.00036 2.64584 R42 2.04161 0.00005 0.00010 -0.00009 0.00001 2.04162 R43 2.61833 -0.00004 -0.00029 0.00034 0.00005 2.61838 R44 2.04874 0.00006 0.00019 -0.00007 0.00012 2.04886 R45 2.61902 0.00002 -0.00041 0.00057 0.00016 2.61918 R46 2.04736 0.00001 -0.00013 0.00026 0.00013 2.04749 R47 2.64550 -0.00003 0.00022 -0.00046 -0.00024 2.64526 R48 2.04833 0.00002 0.00014 -0.00012 0.00001 2.04834 R49 2.64446 -0.00005 -0.00001 -0.00015 -0.00016 2.64430 R50 2.04851 0.00002 0.00022 -0.00024 -0.00002 2.04849 R51 2.71192 0.00007 -0.00004 0.00029 0.00025 2.71217 A1 1.56189 0.00003 -0.00032 0.00029 -0.00003 1.56186 A2 1.87476 0.00026 0.00169 -0.00141 0.00028 1.87504 A3 2.09665 0.00053 0.00000 0.00063 0.00063 2.09728 A4 1.91136 -0.00030 -0.00047 0.00007 -0.00040 1.91096 A5 2.26782 -0.00023 0.00050 -0.00063 -0.00013 2.26769 A6 1.95205 0.00009 0.00110 -0.00102 0.00008 1.95213 A7 1.79146 0.00040 0.00123 -0.00095 0.00028 1.79174 A8 1.79024 0.00040 0.00205 -0.00196 0.00009 1.79033 A9 1.87517 -0.00005 0.00146 -0.00154 -0.00008 1.87509 A10 1.90151 0.00007 0.00070 -0.00039 0.00031 1.90182 A11 1.92897 0.00005 -0.00037 0.00054 0.00017 1.92914 A12 1.92463 0.00008 -0.00033 0.00093 0.00060 1.92523 A13 1.91155 -0.00007 -0.00157 0.00089 -0.00068 1.91087 A14 1.92153 -0.00009 0.00013 -0.00045 -0.00032 1.92121 A15 1.94531 -0.00007 -0.00020 -0.00030 -0.00050 1.94481 A16 1.96025 0.00012 0.00006 0.00042 0.00048 1.96073 A17 1.85609 0.00000 -0.00058 0.00075 0.00017 1.85626 A18 1.92578 -0.00000 -0.00003 0.00002 0.00000 1.92579 A19 1.89804 0.00001 0.00078 -0.00092 -0.00014 1.89791 A20 1.87470 -0.00006 -0.00002 0.00001 -0.00001 1.87469 A21 1.93163 0.00034 0.00042 0.00021 0.00064 1.93226 A22 1.89600 0.00003 0.00020 0.00039 0.00059 1.89659 A23 1.87893 -0.00027 0.00013 -0.00099 -0.00086 1.87807 A24 1.90044 -0.00008 -0.00069 0.00064 -0.00005 1.90040 A25 1.94918 -0.00008 -0.00034 -0.00012 -0.00046 1.94872 A26 1.90684 0.00006 0.00030 -0.00015 0.00016 1.90699 A27 2.14513 0.00001 0.00079 -0.00104 -0.00025 2.14488 A28 2.10682 -0.00004 -0.00056 0.00059 0.00004 2.10686 A29 2.03122 0.00003 -0.00024 0.00045 0.00021 2.03143 A30 1.92642 -0.00008 -0.00144 0.00101 -0.00043 1.92598 A31 1.92858 0.00001 0.00030 -0.00039 -0.00009 1.92849 A32 1.91828 0.00003 0.00017 0.00001 0.00018 1.91846 A33 1.90002 0.00003 0.00052 -0.00043 0.00010 1.90011 A34 1.89784 0.00002 0.00030 -0.00021 0.00010 1.89794 A35 1.89203 -0.00001 0.00017 -0.00001 0.00016 1.89219 A36 1.98592 -0.00005 -0.00059 0.00063 0.00005 1.98596 A37 2.11311 0.00002 0.00086 -0.00078 0.00009 2.11319 A38 2.18412 0.00003 -0.00028 0.00015 -0.00013 2.18399 A39 2.08225 0.00004 -0.00006 -0.00003 -0.00009 2.08217 A40 2.04210 0.00001 -0.00026 0.00053 0.00028 2.04237 A41 2.15882 -0.00006 0.00032 -0.00050 -0.00018 2.15863 A42 2.13266 -0.00000 -0.00005 -0.00005 -0.00010 2.13255 A43 2.06045 -0.00004 -0.00152 0.00136 -0.00015 2.06029 A44 2.09006 0.00004 0.00157 -0.00131 0.00026 2.09032 A45 2.00362 -0.00000 -0.00039 0.00039 0.00001 2.00363 A46 2.07378 0.00002 -0.00000 -0.00030 -0.00030 2.07348 A47 2.20570 -0.00001 0.00040 -0.00010 0.00030 2.20600 A48 2.04639 0.00003 0.00029 -0.00022 0.00007 2.04646 A49 2.11155 -0.00000 0.00029 -0.00029 0.00001 2.11156 A50 2.12524 -0.00003 -0.00058 0.00051 -0.00007 2.12517 A51 2.06625 0.00001 0.00049 -0.00045 0.00004 2.06629 A52 2.11991 0.00001 0.00051 -0.00048 0.00003 2.11994 A53 2.09702 -0.00002 -0.00100 0.00093 -0.00007 2.09696 A54 1.92792 -0.00005 -0.00091 0.00113 0.00023 1.92815 A55 2.14104 0.00003 -0.00025 0.00039 0.00013 2.14117 A56 2.21420 0.00002 0.00117 -0.00152 -0.00035 2.21385 A57 1.92127 -0.00007 0.00020 -0.00030 -0.00010 1.92117 A58 2.11011 0.00008 0.00082 -0.00070 0.00012 2.11023 A59 2.25172 -0.00001 -0.00102 0.00099 -0.00003 2.25169 A60 2.06835 -0.00001 0.00040 -0.00046 -0.00006 2.06829 A61 2.08380 0.00003 0.00040 -0.00031 0.00009 2.08389 A62 2.13104 -0.00001 -0.00081 0.00077 -0.00004 2.13100 A63 2.12101 -0.00001 -0.00026 0.00062 0.00036 2.12137 A64 2.08491 0.00001 -0.00011 -0.00017 -0.00028 2.08462 A65 2.07727 0.00001 0.00037 -0.00045 -0.00008 2.07719 A66 2.00365 -0.00044 -0.00191 0.00172 -0.00019 2.00346 A67 2.12320 0.00022 0.00093 -0.00076 0.00017 2.12337 A68 2.15632 0.00022 0.00098 -0.00096 0.00001 2.15633 A69 2.10736 0.00001 -0.00016 0.00022 0.00007 2.10742 A70 2.10216 -0.00003 -0.00031 0.00014 -0.00016 2.10200 A71 2.07360 0.00002 0.00046 -0.00037 0.00009 2.07369 A72 2.10780 -0.00005 -0.00054 0.00043 -0.00011 2.10769 A73 2.07797 -0.00002 -0.00066 0.00038 -0.00027 2.07769 A74 2.09741 0.00007 0.00120 -0.00081 0.00039 2.09780 A75 2.08837 0.00004 0.00012 0.00008 0.00020 2.08857 A76 2.09879 0.00001 0.00044 -0.00026 0.00018 2.09897 A77 2.09601 -0.00005 -0.00056 0.00018 -0.00038 2.09563 A78 2.08800 0.00006 0.00041 -0.00006 0.00035 2.08835 A79 2.09983 -0.00001 0.00024 -0.00023 0.00000 2.09983 A80 2.09536 -0.00005 -0.00064 0.00029 -0.00036 2.09500 A81 2.09754 -0.00007 -0.00020 -0.00023 -0.00043 2.09711 A82 2.09248 -0.00002 -0.00017 0.00032 0.00015 2.09262 A83 2.09316 0.00009 0.00038 -0.00009 0.00028 2.09345 A84 3.13947 0.00019 0.00217 0.00013 0.00229 3.14176 A85 3.14112 -0.00000 -0.00013 0.00013 -0.00000 3.14112 D1 0.00691 -0.00000 -0.00003 -0.00009 -0.00011 0.00680 D2 3.13893 -0.00001 0.00013 0.00034 0.00047 3.13940 D3 -0.00580 0.00002 0.00072 -0.00024 0.00047 -0.00533 D4 3.12327 -0.00000 0.00079 -0.00101 -0.00022 3.12305 D5 -2.83895 -0.00003 0.00443 -0.00503 -0.00060 -2.83955 D6 -0.75395 0.00008 0.00527 -0.00502 0.00025 -0.75370 D7 1.35949 0.00005 0.00565 -0.00548 0.00017 1.35966 D8 3.03452 -0.00001 0.00011 -0.00035 -0.00024 3.03427 D9 0.01047 -0.00002 -0.00021 -0.00082 -0.00103 0.00943 D10 -1.03130 -0.00005 -0.00555 0.00633 0.00078 -1.03053 D11 1.05429 0.00007 -0.00602 0.00749 0.00147 1.05576 D12 3.11721 0.00001 -0.00548 0.00698 0.00151 3.11872 D13 1.96562 -0.00003 -0.00524 0.00699 0.00174 1.96737 D14 -2.23197 0.00010 -0.00571 0.00815 0.00244 -2.22953 D15 -0.16905 0.00004 -0.00517 0.00764 0.00248 -0.16657 D16 -0.01674 0.00002 0.00022 0.00081 0.00103 -0.01572 D17 3.13233 0.00003 -0.00069 0.00087 0.00018 3.13251 D18 -3.02566 -0.00005 -0.00009 0.00016 0.00007 -3.02559 D19 0.12341 -0.00005 -0.00100 0.00022 -0.00077 0.12264 D20 -0.00590 -0.00002 -0.00068 0.00039 -0.00029 -0.00619 D21 -3.13747 -0.00002 -0.00084 -0.00005 -0.00090 -3.13837 D22 0.00127 0.00004 0.00128 -0.00060 0.00068 0.00195 D23 -3.12750 0.00002 0.00037 -0.00007 0.00031 -3.12719 D24 -0.00111 0.00001 0.00015 0.00059 0.00074 -0.00037 D25 3.13518 0.00001 -0.00001 0.00013 0.00012 3.13530 D26 0.01484 -0.00001 -0.00010 -0.00043 -0.00053 0.01432 D27 -3.13462 -0.00001 0.00085 -0.00049 0.00037 -3.13426 D28 -0.00849 -0.00000 -0.00004 -0.00011 -0.00015 -0.00864 D29 3.13852 0.00000 0.00012 0.00035 0.00047 3.13900 D30 -0.92362 0.00003 0.00198 -0.00489 -0.00292 -0.92653 D31 1.24763 0.00006 0.00185 -0.00478 -0.00293 1.24470 D32 -2.98961 0.00005 0.00150 -0.00408 -0.00258 -2.99219 D33 -2.99378 -0.00008 0.00045 -0.00404 -0.00359 -2.99737 D34 -0.82254 -0.00005 0.00032 -0.00392 -0.00360 -0.82614 D35 1.22340 -0.00005 -0.00003 -0.00322 -0.00325 1.22015 D36 1.17223 0.00002 0.00151 -0.00465 -0.00314 1.16909 D37 -2.93971 0.00005 0.00138 -0.00453 -0.00315 -2.94286 D38 -0.89377 0.00005 0.00103 -0.00384 -0.00280 -0.89657 D39 1.22068 0.00025 0.00791 0.00492 0.01283 1.23351 D40 -0.86223 0.00006 0.00784 0.00390 0.01174 -0.85049 D41 -2.96944 0.00009 0.00814 0.00373 0.01187 -2.95757 D42 -3.00852 0.00028 0.00992 0.00336 0.01328 -2.99524 D43 1.19175 0.00009 0.00985 0.00234 0.01219 1.20395 D44 -0.91546 0.00012 0.01014 0.00217 0.01232 -0.90314 D45 -0.89730 0.00020 0.00784 0.00478 0.01262 -0.88468 D46 -2.98021 0.00000 0.00777 0.00377 0.01153 -2.96868 D47 1.19576 0.00003 0.00806 0.00360 0.01166 1.20742 D48 -3.06819 -0.00012 -0.00452 -0.00037 -0.00489 -3.07308 D49 0.06633 -0.00010 -0.00378 -0.00002 -0.00381 0.06252 D50 1.15236 -0.00005 -0.00513 0.00064 -0.00449 1.14788 D51 -1.99631 -0.00003 -0.00440 0.00099 -0.00340 -1.99971 D52 -0.96668 -0.00006 -0.00380 -0.00080 -0.00460 -0.97128 D53 2.16783 -0.00003 -0.00306 -0.00045 -0.00351 2.16432 D54 1.11713 0.00004 0.00238 -0.00181 0.00057 1.11770 D55 -0.98544 0.00005 0.00247 -0.00167 0.00080 -0.98464 D56 -3.07283 0.00004 0.00196 -0.00142 0.00054 -3.07229 D57 -1.07336 -0.00005 0.00246 -0.00215 0.00031 -1.07306 D58 3.10725 -0.00004 0.00254 -0.00201 0.00053 3.10778 D59 1.01986 -0.00006 0.00203 -0.00176 0.00027 1.02014 D60 -3.12538 0.00001 0.00203 -0.00162 0.00041 -3.12498 D61 1.05523 0.00002 0.00211 -0.00149 0.00063 1.05586 D62 -1.03216 0.00000 0.00160 -0.00123 0.00037 -1.03179 D63 1.92809 0.00002 0.00031 -0.00019 0.00012 1.92822 D64 -1.22421 0.00001 0.00048 0.00029 0.00078 -1.22343 D65 -2.17308 0.00001 0.00009 -0.00026 -0.00017 -2.17325 D66 0.95780 -0.00000 0.00026 0.00022 0.00048 0.95828 D67 -0.10672 -0.00002 0.00100 -0.00135 -0.00034 -0.10706 D68 3.02416 -0.00002 0.00117 -0.00086 0.00031 3.02447 D69 -0.00371 -0.00006 0.00062 -0.00127 -0.00066 -0.00437 D70 3.13072 0.00001 0.00113 -0.00076 0.00036 3.13109 D71 -3.13851 -0.00008 -0.00009 -0.00161 -0.00170 -3.14021 D72 -0.00408 -0.00001 0.00043 -0.00110 -0.00068 -0.00475 D73 -3.13245 -0.00001 -0.00143 0.00112 -0.00031 -3.13277 D74 0.01649 -0.00002 -0.00196 0.00164 -0.00032 0.01616 D75 0.00251 0.00001 -0.00074 0.00144 0.00070 0.00321 D76 -3.13174 0.00000 -0.00127 0.00197 0.00069 -3.13105 D77 3.13722 0.00007 0.00062 0.00056 0.00118 3.13840 D78 -0.00255 0.00006 0.00059 0.00032 0.00091 -0.00164 D79 0.00263 0.00000 0.00012 0.00007 0.00018 0.00281 D80 -3.13714 -0.00001 0.00009 -0.00017 -0.00009 -3.13723 D81 0.00034 -0.00000 0.00050 -0.00074 -0.00024 0.00010 D82 -3.14057 -0.00001 -0.00013 -0.00018 -0.00031 -3.14088 D83 3.13447 0.00001 0.00103 -0.00127 -0.00023 3.13423 D84 -0.00644 -0.00000 0.00040 -0.00070 -0.00030 -0.00675 D85 0.00391 -0.00004 -0.00127 0.00052 -0.00075 0.00317 D86 -3.12385 -0.00002 -0.00137 0.00139 0.00002 -3.12384 D87 3.13155 -0.00002 -0.00029 -0.00006 -0.00035 3.13120 D88 0.00379 0.00001 -0.00039 0.00080 0.00041 0.00420 D89 -2.93713 0.00002 -0.00210 0.00332 0.00121 -2.93592 D90 0.20539 0.00004 -0.00108 0.00238 0.00130 0.20669 D91 0.21892 -0.00000 -0.00312 0.00391 0.00080 0.21971 D92 -2.92175 0.00001 -0.00209 0.00298 0.00089 -2.92086 D93 -3.14150 0.00001 0.00020 -0.00015 0.00005 -3.14146 D94 0.00051 0.00001 -0.00038 0.00071 0.00033 0.00084 D95 -0.00175 0.00002 0.00023 0.00009 0.00032 -0.00143 D96 3.14027 0.00002 -0.00035 0.00095 0.00060 3.14087 D97 3.14009 -0.00001 -0.00050 0.00049 -0.00001 3.14007 D98 -0.00193 -0.00001 0.00009 -0.00039 -0.00030 -0.00223 D99 -0.00218 -0.00000 0.00012 -0.00007 0.00005 -0.00212 D100 3.13899 -0.00000 0.00071 -0.00094 -0.00023 3.13875 D101 -3.13174 0.00001 0.00102 -0.00082 0.00019 -3.13155 D102 0.02246 0.00001 0.00096 -0.00058 0.00038 0.02284 D103 0.00892 0.00000 -0.00001 0.00011 0.00010 0.00902 D104 -3.12006 -0.00000 -0.00006 0.00035 0.00029 -3.11977 D105 3.13385 -0.00001 -0.00105 0.00081 -0.00024 3.13361 D106 -0.00515 -0.00001 -0.00113 0.00079 -0.00034 -0.00549 D107 -0.00683 -0.00000 -0.00004 -0.00010 -0.00015 -0.00698 D108 3.13735 0.00000 -0.00012 -0.00013 -0.00025 3.13710 D109 -0.00509 0.00000 0.00019 -0.00017 0.00002 -0.00507 D110 -3.14012 -0.00000 -0.00013 0.00017 0.00004 -3.14008 D111 3.12409 0.00000 0.00024 -0.00041 -0.00017 3.12392 D112 -0.01093 -0.00000 -0.00009 -0.00007 -0.00016 -0.01109 D113 0.00096 -0.00000 -0.00008 0.00016 0.00008 0.00103 D114 -3.13883 0.00000 0.00027 -0.00024 0.00003 -3.13880 D115 3.13993 -0.00000 -0.00000 0.00019 0.00018 3.14011 D116 0.00014 0.00000 0.00035 -0.00021 0.00014 0.00028 D117 -0.00092 -0.00000 -0.00031 0.00022 -0.00009 -0.00101 D118 -3.13960 -0.00001 -0.00076 0.00074 -0.00001 -3.13961 D119 3.13411 0.00000 0.00001 -0.00012 -0.00010 3.13401 D120 -0.00456 -0.00000 -0.00043 0.00041 -0.00003 -0.00459 D121 0.00298 0.00000 0.00026 -0.00022 0.00004 0.00302 D122 -3.14153 0.00001 0.00070 -0.00074 -0.00003 -3.14157 D123 -3.14041 -0.00000 -0.00009 0.00018 0.00009 -3.14032 D124 -0.00173 0.00000 0.00035 -0.00034 0.00001 -0.00172 Item Value Threshold Converged? Maximum Force 0.000533 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.086025 0.000006 NO RMS Displacement 0.011200 0.000004 NO Predicted change in Energy=-1.095448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766253 -1.694792 2.600391 2 9 0 -3.555363 -1.004423 1.761743 3 9 0 -6.984020 -0.956996 -1.418454 4 8 0 -0.809423 0.243088 -1.255812 5 7 0 -2.127276 2.019479 0.710716 6 7 0 1.557203 -1.050915 0.252052 7 7 0 -1.855111 2.731002 -0.407877 8 7 0 -3.676539 3.563317 0.629718 9 7 0 8.633947 0.974973 -1.686008 10 6 0 -1.512937 -0.218342 -0.128430 11 6 0 -0.877662 -1.576761 0.294524 12 6 0 -1.371760 0.819618 1.012692 13 6 0 -2.995730 -0.429961 -0.468210 14 6 0 -0.819424 -2.557522 -0.880936 15 6 0 0.491348 -1.404751 0.901725 16 6 0 -3.943532 -0.807322 0.481524 17 6 0 -3.462482 -0.241421 -1.769046 18 6 0 2.661295 -0.981955 1.075872 19 6 0 -5.285222 -0.990787 0.196014 20 6 0 -4.799964 -0.414439 -2.108545 21 6 0 -3.218305 2.521854 1.305939 22 6 0 2.420605 -1.295488 2.385083 23 6 0 -5.689070 -0.786254 -1.113839 24 6 0 3.956023 -0.574533 0.496867 25 6 0 -2.811523 3.643535 -0.410637 26 6 0 5.153956 -0.716067 1.208543 27 6 0 3.992677 -0.032133 -0.793403 28 6 0 6.359112 -0.317046 0.653359 29 6 0 5.192403 0.368382 -1.360212 30 6 0 6.381303 0.228224 -0.635696 31 6 0 7.627146 0.640937 -1.216547 32 1 0 -1.528582 -1.993544 1.067894 33 1 0 -0.318753 1.087192 1.118650 34 1 0 -1.740032 0.428120 1.959841 35 1 0 -0.162117 -2.174440 -1.662293 36 1 0 -1.816249 -2.710424 -1.301303 37 1 0 -0.436151 -3.522713 -0.541739 38 1 0 -1.005031 1.190630 -1.353551 39 1 0 -2.746819 0.042467 -2.530683 40 1 0 -5.984908 -1.280694 0.969336 41 1 0 -5.149608 -0.265516 -3.122770 42 1 0 -3.629859 2.107652 2.214848 43 1 0 3.105924 -1.301957 3.219593 44 1 0 -2.879447 4.391462 -1.187303 45 1 0 5.154807 -1.151897 2.201300 46 1 0 3.066732 0.073666 -1.346010 47 1 0 7.281759 -0.431492 1.210619 48 1 0 5.212004 0.789801 -2.358768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456041 0.000000 3 F 8.761403 4.676707 0.000000 4 O 4.594392 4.266393 6.292241 0.000000 5 N 5.073381 3.505435 6.081178 2.959651 0.000000 6 N 2.560249 5.331009 8.703556 3.090148 4.817996 7 N 5.958933 4.642360 6.397523 2.828811 1.353362 8 N 7.160283 4.707484 5.963864 4.774881 2.188655 9 N 9.348876 12.821243 15.739281 9.481454 11.074259 10 C 3.849814 2.891743 5.669437 1.406713 2.467676 11 C 2.834327 3.106507 6.372284 2.391662 3.829843 12 C 3.662533 2.942163 6.369010 2.407222 1.449710 13 C 5.016834 2.369786 4.133665 2.419349 2.853741 14 C 3.921519 4.108678 6.391623 2.825606 5.019240 15 C 1.745039 4.156413 7.839952 3.010373 4.314978 16 C 5.240159 1.352215 3.588437 3.734212 3.367807 17 C 6.251917 3.613484 3.610566 2.745338 3.611602 18 C 2.534458 6.254419 9.962649 4.356990 5.663246 19 C 6.549580 2.333260 2.343835 4.864466 4.393091 20 C 7.402442 4.108071 2.353868 4.133269 4.584261 21 C 5.944107 3.571553 5.805628 4.190233 1.340528 22 C 1.715426 6.015436 10.150293 5.104549 5.871604 23 C 7.502809 3.587377 1.341207 4.989054 4.887486 24 C 3.981762 7.629262 11.113022 5.142943 6.616734 25 C 7.096795 5.184211 6.292083 4.035562 2.088824 26 C 4.706069 8.731633 12.421336 6.523412 7.794061 27 C 4.969113 8.027890 11.033310 4.832156 6.627618 28 C 6.080230 9.999891 13.518177 7.439528 8.802354 29 C 6.287596 9.389068 12.248481 6.004041 7.784123 30 C 6.760106 10.295846 13.440584 7.217430 8.798712 31 C 8.191246 11.688709 14.699671 8.446036 10.038101 32 H 2.775620 2.359582 6.084254 3.304439 4.073127 33 H 3.333501 3.906925 7.418987 2.567359 2.075169 34 H 3.346419 2.320958 6.389901 3.352714 2.059780 35 H 4.388896 4.960552 6.933972 2.535483 5.204035 36 H 4.787906 3.913720 5.458395 3.120737 5.149460 37 H 3.828845 4.623559 7.087038 3.851037 5.928275 38 H 5.205455 4.585575 6.353331 0.972445 2.491510 39 H 6.456598 4.491619 4.493312 2.327885 3.846958 40 H 6.957728 2.570393 2.608552 5.835995 5.083242 41 H 8.354329 5.190960 2.597673 4.751991 5.389927 42 H 5.825206 3.145769 5.817504 4.845301 2.127896 43 H 2.451896 6.825438 11.110240 6.143806 6.686762 44 H 8.042403 6.186219 6.745884 4.636669 3.129623 45 H 4.439980 8.722501 12.668533 7.033466 8.081349 46 H 4.898340 7.394089 10.103719 3.880905 5.915576 47 H 6.780798 10.866242 14.515531 8.485610 9.735868 48 H 7.108527 9.852135 12.356313 6.145973 8.049775 6 7 8 9 10 6 N 0.000000 7 N 5.136369 0.000000 8 N 6.987547 2.255427 0.000000 9 N 7.611873 10.711564 12.791019 0.000000 10 C 3.203701 2.982249 4.422319 10.334859 0.000000 11 C 2.491362 4.472762 5.862292 10.045126 1.558129 12 C 3.557568 2.430027 3.603686 10.364424 1.549016 13 C 4.651189 3.361003 4.197049 11.777362 1.535874 14 C 3.033460 5.409706 6.921694 10.123876 2.553230 15 C 1.297429 4.932077 6.490529 8.869124 2.546751 16 C 5.510905 4.203841 4.381294 12.886728 2.574244 17 C 5.471504 3.643038 4.502879 12.157718 2.548114 18 C 1.379295 6.032038 7.811958 6.865139 4.411083 19 C 6.842919 5.097260 4.849312 14.182718 3.864204 20 C 6.811101 4.632303 4.958095 13.512178 3.842377 21 C 6.056471 2.199820 1.323593 12.321545 3.531908 22 C 2.314109 6.503460 7.991524 7.767521 4.790693 23 C 7.378630 5.250592 5.099906 14.442234 4.328238 24 C 2.457888 6.746437 8.683055 5.389702 5.516103 25 C 6.446920 1.321910 1.355370 11.821445 4.084123 26 C 3.736794 7.976347 9.829842 4.832016 6.817820 27 C 2.839441 6.479211 8.588911 4.832432 5.548751 28 C 4.874212 8.825547 10.759743 3.509533 7.911390 29 C 4.222378 7.493755 9.634602 3.509747 6.842741 30 C 5.069145 8.611290 10.671658 2.595226 7.923115 31 C 6.470190 9.743486 11.820418 1.160010 9.244646 32 H 3.328095 4.960429 5.973644 10.939518 2.140741 33 H 2.973500 2.718969 4.200592 9.382406 2.164648 34 H 3.996980 3.304935 3.917747 11.009573 2.197808 35 H 2.807684 5.338834 7.108187 9.342918 2.829093 36 H 4.067808 5.514421 6.822707 11.087685 2.770938 37 H 3.273126 6.414072 7.879355 10.188484 3.499879 38 H 3.763978 1.997419 4.086557 9.647121 1.934965 39 H 5.240582 3.539728 4.821711 11.450104 2.713173 40 H 7.579626 5.919936 5.376649 15.028300 4.725696 41 H 7.549012 5.215695 5.559772 13.913644 4.711016 42 H 6.382376 3.227535 2.152621 12.919001 3.922061 43 H 3.356762 7.350862 8.739573 7.733587 5.806664 44 H 7.167641 2.100928 2.150057 12.019957 4.923298 45 H 4.092984 8.427554 10.133893 5.633751 7.124463 46 H 2.469244 5.671514 7.845563 5.649941 4.747751 47 H 5.837215 9.803229 11.678195 3.492421 8.898605 48 H 4.854089 7.584085 9.779040 3.492362 7.156506 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526485 2.528200 0.000000 14 C 1.531989 3.911007 3.071346 0.000000 15 C 1.507471 2.903671 3.871260 2.494972 0.000000 16 C 3.166475 3.089188 1.393816 3.831390 4.494625 17 C 3.566896 3.637992 1.394840 3.624751 4.911123 18 C 3.672671 4.417600 5.889891 4.292657 2.217600 19 C 4.447433 4.388589 2.448978 4.853641 5.834223 20 C 4.744490 4.797666 2.438483 4.684499 6.167693 21 C 4.827030 2.528504 3.451139 6.028027 5.416931 22 C 3.915114 4.554028 6.182807 4.770472 2.436046 23 C 5.075238 5.073473 2.792465 5.187012 6.530131 24 C 4.940639 5.531276 7.019911 5.351212 3.585686 25 C 5.611467 3.474663 4.078066 6.530141 6.173852 26 C 6.160895 6.706836 8.325307 6.590761 4.723169 27 C 5.223950 5.724041 7.007271 5.435215 4.125147 28 C 7.354355 7.822245 9.422512 7.674970 5.972892 29 C 6.585394 6.994463 8.275176 6.703184 5.510016 30 C 7.537628 7.948390 9.401595 7.724699 6.302526 31 C 8.918143 9.272634 10.702912 9.038103 7.719555 32 H 1.093392 2.818071 2.637599 2.149166 2.110547 33 H 2.843977 1.091625 3.462092 4.187237 2.629277 34 H 2.745271 1.089030 2.865050 4.222747 3.075400 35 H 2.167569 4.193228 3.535307 1.090560 2.755654 36 H 2.170899 4.244212 2.699209 1.092588 3.447191 37 H 2.163561 4.706109 4.015216 1.092495 2.725731 38 H 3.223480 2.423064 2.715331 3.782387 3.749856 39 H 3.754656 3.879466 2.130479 3.632693 4.935746 40 H 5.160134 5.068957 3.424247 5.633473 6.477797 41 H 5.625547 5.705409 3.422415 5.387913 7.022450 42 H 4.983687 2.864127 3.747053 6.264685 5.571859 43 H 4.949798 5.424127 7.182649 5.813702 3.495580 44 H 6.467043 4.457709 4.876140 7.254373 7.022990 45 H 6.340898 6.920675 8.606900 6.867852 4.847750 46 H 4.579684 5.081352 6.146350 4.716106 3.724330 47 H 8.290177 8.745734 10.413705 8.632715 6.866756 48 H 7.051567 7.396862 8.510518 7.054549 6.142594 16 17 18 19 20 16 C 0.000000 17 C 2.369961 0.000000 18 C 6.633813 6.792834 0.000000 19 C 1.383946 2.783054 7.995083 0.000000 20 C 2.756137 1.390702 8.132218 2.424593 0.000000 21 C 3.505571 4.141358 6.848307 4.224065 4.773066 22 C 6.660637 7.278638 1.367577 8.016523 8.550179 23 C 2.364853 2.384079 8.634913 1.385872 1.384991 24 C 7.902999 7.763990 1.475657 9.255506 9.136800 25 C 4.678411 4.166762 7.318237 5.288115 4.827415 26 C 9.126947 9.128764 2.510310 10.491764 10.496407 27 C 8.075256 7.521641 2.483733 9.379625 8.898668 28 C 10.315734 10.116199 3.780804 11.672772 11.496198 29 C 9.393592 8.685968 3.763565 10.679410 10.050880 30 C 10.436606 9.919937 4.269948 11.759487 11.296151 31 C 11.783950 11.138387 5.705142 13.091490 12.503701 32 H 2.753713 3.854624 4.310272 3.984726 4.825482 33 H 4.139340 4.470686 3.628207 5.462148 5.722843 34 H 2.926970 4.161697 4.705464 4.206276 5.159928 35 H 4.556759 3.826273 4.109894 5.576786 4.980599 36 H 3.365352 3.004137 5.356022 4.151250 3.850420 37 H 4.552156 4.629453 4.320450 5.519820 5.582034 38 H 3.999262 2.874451 4.905524 5.047748 4.189006 39 H 3.350769 1.082986 6.580606 3.866004 2.145313 40 H 2.151571 3.865418 8.652018 1.082420 3.409963 41 H 3.839155 2.163225 8.896745 3.399815 1.083088 42 H 3.405860 4.627912 7.100814 4.051696 5.140216 43 H 7.578688 8.315961 2.212608 8.924695 9.574957 44 H 5.562789 4.705525 8.043345 6.055570 5.256782 45 H 9.265859 9.531542 2.740998 10.632090 10.872722 46 H 7.297933 6.550487 2.672869 8.559559 7.918625 47 H 11.255221 11.151380 4.655090 12.620272 12.529373 48 H 9.718122 8.755450 4.630550 10.949390 10.087234 21 22 23 24 25 21 C 0.000000 22 C 6.894488 0.000000 23 C 4.785769 8.846955 0.000000 24 C 7.855775 2.538237 9.780952 0.000000 25 C 2.090520 7.719142 5.328959 8.025917 0.000000 26 C 8.977103 3.031696 11.089165 1.400556 9.223704 27 C 7.932739 3.764339 9.716358 1.400120 7.743008 28 C 10.010602 4.412262 12.186133 2.421906 10.045837 29 C 9.082170 4.947581 10.945334 2.422078 8.700065 30 C 10.058984 5.209023 12.122363 2.794476 9.809334 31 C 11.292679 6.620389 13.392873 4.229692 10.891781 32 H 4.827075 4.221179 4.850481 5.693905 5.967298 33 H 3.240484 3.845140 6.110164 4.628354 3.884264 34 H 2.645109 4.523556 5.149477 5.965790 4.135959 35 H 6.340809 4.881011 5.724951 4.917393 6.514201 36 H 6.011672 5.791582 4.328546 6.412065 6.492815 37 H 6.905873 4.657025 5.950517 5.390887 7.550807 38 H 3.707240 5.647402 5.089769 5.581389 3.188925 39 H 4.592312 7.256525 3.369135 7.380707 4.179291 40 H 4.714526 8.523920 2.161390 9.977174 6.018532 41 H 5.577887 9.418355 2.144294 9.803559 5.301225 42 H 1.080303 6.943951 4.867772 8.227465 3.149886 43 H 7.634100 1.079866 9.818172 2.943646 8.523651 44 H 3.134727 8.555343 5.891360 8.615172 1.080379 45 H 9.187336 2.744131 11.345198 2.162296 9.658198 46 H 7.247631 4.026552 8.800991 2.146438 6.940660 47 H 10.907919 5.075103 13.182237 3.404471 11.004938 48 H 9.354154 5.885954 11.084548 3.404929 8.735902 26 27 28 29 30 26 C 0.000000 27 C 2.413321 0.000000 28 C 1.385586 2.788245 0.000000 29 C 2.788549 1.386011 2.426003 0.000000 30 C 2.408170 2.407943 1.399812 1.399304 0.000000 31 C 3.720106 3.720409 2.454015 2.454160 1.435216 32 H 6.805001 6.147833 8.074541 7.526355 8.390753 33 H 5.762843 4.847398 6.839756 6.085580 6.978990 34 H 7.028562 6.376216 8.237615 7.686675 8.528355 35 H 6.215238 4.754657 7.165096 5.935325 7.045782 36 H 7.672062 6.416761 8.739880 7.655306 8.733759 37 H 6.495386 5.644643 7.607902 6.891381 7.781776 38 H 6.937790 5.175519 7.780192 6.251746 7.483279 39 H 8.773791 6.960209 9.653256 8.031654 9.324595 40 H 11.155729 10.208739 12.385608 11.535966 12.560896 41 H 11.186004 9.437255 12.112491 10.510262 11.806405 42 H 9.281241 8.469434 10.396969 9.676694 10.577391 43 H 2.929508 4.301501 4.258971 5.302644 5.285149 44 H 9.816440 8.182264 10.531337 9.020523 10.168496 45 H 1.084212 3.401862 2.131536 3.872599 3.384903 46 H 3.392037 1.083486 3.871679 2.146050 3.393348 47 H 2.146750 3.872164 1.083935 3.407988 2.157528 48 H 3.872559 2.147720 3.407914 1.084017 2.156758 31 32 33 34 35 31 C 0.000000 32 H 9.797271 0.000000 33 H 8.293950 3.310165 0.000000 34 H 9.893369 2.589351 1.778205 0.000000 35 H 8.294435 3.058409 4.289104 4.731066 0.000000 36 H 10.020804 2.491939 4.745582 4.526735 1.775879 37 H 9.099896 2.474405 4.901214 4.854595 1.774423 38 H 8.650747 4.034409 2.567771 3.478536 3.482745 39 H 10.473980 4.310359 4.506061 4.618134 3.514179 40 H 13.919725 4.514056 6.142840 4.681892 6.452065 41 H 12.949934 5.801687 6.569369 6.159487 5.536428 42 H 11.859422 4.748756 3.634063 2.541122 6.737490 43 H 6.625376 5.156234 4.674442 5.297493 5.939203 44 H 11.155976 6.905002 4.774178 5.187568 7.121837 45 H 4.583491 6.830862 6.012114 7.077681 6.651514 46 H 4.597383 5.587236 4.308514 5.844593 3.947086 47 H 2.675917 8.948882 7.751300 9.093568 8.167178 48 H 2.675770 8.057575 6.539889 8.192191 6.176809 36 37 38 39 40 36 H 0.000000 37 H 1.772405 0.000000 38 H 3.984849 4.816457 0.000000 39 H 3.155272 4.691011 2.395358 0.000000 40 H 4.957584 6.172414 6.025148 4.948344 0.000000 41 H 4.517366 6.283925 4.735822 2.493755 4.298098 42 H 6.234289 7.035592 4.523729 5.250221 4.310272 43 H 6.830086 5.623671 6.635253 8.314310 9.365219 44 H 7.181933 8.307864 3.713005 4.553682 6.816769 45 H 7.955681 6.663622 7.487857 9.287296 11.208371 46 H 5.621091 5.084387 4.222194 5.933111 9.440726 47 H 9.709637 8.496620 8.824803 10.714213 13.296008 48 H 7.922508 7.334918 6.310519 7.995681 11.863138 41 42 43 44 45 41 H 0.000000 42 H 6.035870 0.000000 43 H 10.462007 7.616149 0.000000 44 H 5.530561 4.165758 9.362714 0.000000 45 H 11.632384 9.369910 2.292893 10.332507 0.000000 46 H 8.413095 7.852461 4.768501 7.350211 4.294819 47 H 13.166043 11.248073 4.715006 11.500480 2.454457 48 H 10.443198 10.041575 6.318949 8.933973 4.956579 46 47 48 46 H 0.000000 47 H 4.955602 0.000000 48 H 2.478047 4.303019 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833201 0.0626571 0.0596752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9560961573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9139586487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000187 -0.000065 -0.000678 Rot= 1.000000 0.000004 0.000051 0.000010 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2667 1910. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2702 1515. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99621805 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008550 0.000012627 -0.000056091 2 9 0.000013415 0.000027729 0.000014146 3 9 0.000048563 0.000024258 0.000021034 4 8 0.000028634 0.000261295 -0.000016823 5 7 0.000003364 -0.000051655 0.000098019 6 7 -0.000039585 -0.000088081 0.000077697 7 7 -0.000165210 0.000000663 -0.000045617 8 7 0.000297262 -0.000202771 -0.000053111 9 7 -0.000015979 -0.000006940 0.000012429 10 6 0.000011104 0.000026908 0.000026732 11 6 0.000003062 -0.000073283 0.000023187 12 6 -0.000037266 0.000020527 0.000092046 13 6 -0.000051379 -0.000011031 -0.000045967 14 6 -0.000009043 -0.000098186 -0.000068919 15 6 -0.000089762 0.000100338 0.000029185 16 6 -0.000046022 -0.000024590 0.000027046 17 6 -0.000023512 0.000048046 -0.000028004 18 6 -0.000034793 0.000002755 0.000054808 19 6 0.000078506 0.000013852 0.000062613 20 6 0.000003564 -0.000011565 0.000015571 21 6 -0.000098959 -0.000207116 0.000272744 22 6 0.000075622 0.000016234 0.000009715 23 6 -0.000062884 -0.000024097 -0.000080954 24 6 0.000079103 -0.000053409 0.000068336 25 6 0.000082401 0.000318060 -0.000299064 26 6 0.000068934 -0.000000257 0.000013071 27 6 0.000032264 0.000113151 -0.000190149 28 6 -0.000060279 -0.000052566 0.000097251 29 6 -0.000056207 -0.000022149 0.000010245 30 6 0.000001795 0.000025185 -0.000069202 31 6 -0.000023567 0.000007881 -0.000005409 32 1 0.000004431 0.000009775 -0.000004504 33 1 0.000021390 -0.000013788 0.000033181 34 1 -0.000004396 -0.000001321 -0.000013262 35 1 0.000005213 0.000004251 0.000001746 36 1 0.000038316 -0.000023231 -0.000000552 37 1 -0.000002382 0.000010957 -0.000020622 38 1 -0.000076874 -0.000080169 -0.000058129 39 1 -0.000039908 0.000004260 0.000013623 40 1 -0.000013652 -0.000005862 0.000001594 41 1 -0.000011648 0.000004675 -0.000015031 42 1 -0.000006349 -0.000025648 0.000022886 43 1 0.000044303 -0.000004081 -0.000011075 44 1 0.000008983 0.000021729 -0.000034989 45 1 -0.000009484 -0.000009467 0.000018534 46 1 0.000039235 0.000005313 0.000009516 47 1 0.000008902 -0.000008421 0.000019896 48 1 -0.000010678 0.000019218 -0.000029376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318060 RMS 0.000075146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346327 RMS 0.000062618 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.57D-06 DEPred=-1.10D-05 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 4.2426D-01 1.1990D-01 Trust test= 5.08D-01 RLast= 4.00D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00421 0.00682 0.00691 0.00847 Eigenvalues --- 0.00850 0.01088 0.01246 0.01461 0.01610 Eigenvalues --- 0.01669 0.01706 0.01727 0.01793 0.01876 Eigenvalues --- 0.02001 0.02090 0.02105 0.02154 0.02160 Eigenvalues --- 0.02181 0.02189 0.02190 0.02198 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02280 0.02291 0.02369 0.02447 0.02493 Eigenvalues --- 0.02560 0.02582 0.02699 0.03806 0.04863 Eigenvalues --- 0.04926 0.05317 0.05470 0.05603 0.05664 Eigenvalues --- 0.05885 0.06743 0.07401 0.09169 0.12672 Eigenvalues --- 0.14131 0.15710 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16044 0.16138 0.16890 Eigenvalues --- 0.17426 0.18873 0.19980 0.21754 0.22233 Eigenvalues --- 0.22434 0.22541 0.22976 0.23452 0.23752 Eigenvalues --- 0.24058 0.24336 0.24538 0.24833 0.24968 Eigenvalues --- 0.24999 0.24999 0.25000 0.25212 0.25655 Eigenvalues --- 0.26687 0.27545 0.28399 0.29041 0.29484 Eigenvalues --- 0.29871 0.31414 0.32592 0.33292 0.34381 Eigenvalues --- 0.34515 0.34530 0.34611 0.34839 0.35150 Eigenvalues --- 0.35218 0.35358 0.35486 0.35491 0.35572 Eigenvalues --- 0.35618 0.35691 0.35724 0.35934 0.36021 Eigenvalues --- 0.36280 0.38761 0.40009 0.41928 0.42520 Eigenvalues --- 0.43028 0.43155 0.44289 0.45416 0.46204 Eigenvalues --- 0.46589 0.46813 0.47183 0.47514 0.47647 Eigenvalues --- 0.47799 0.48180 0.48358 0.49482 0.51953 Eigenvalues --- 0.52821 0.53237 0.54863 0.56230 0.60524 Eigenvalues --- 0.61880 0.65108 1.27762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.25970819D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64529 0.35658 0.13246 -0.11298 -0.03724 RFO-DIIS coefs: 0.01588 Iteration 1 RMS(Cart)= 0.00844504 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00010 -0.00010 3.29755 R2 3.24168 0.00005 -0.00008 0.00016 0.00008 3.24177 R3 2.55532 0.00001 -0.00001 -0.00001 -0.00002 2.55529 R4 2.53451 -0.00005 0.00004 -0.00005 -0.00001 2.53451 R5 2.65830 0.00010 -0.00013 0.00028 0.00016 2.65846 R6 1.83765 -0.00006 -0.00004 0.00004 0.00000 1.83766 R7 2.55748 0.00022 -0.00025 0.00051 0.00026 2.55774 R8 2.73956 -0.00017 -0.00004 -0.00003 -0.00007 2.73948 R9 2.53323 -0.00011 0.00011 -0.00025 -0.00014 2.53309 R10 2.45178 -0.00001 0.00002 -0.00001 0.00001 2.45179 R11 2.60649 0.00006 -0.00006 0.00008 0.00002 2.60651 R12 2.49805 -0.00009 0.00004 -0.00010 -0.00006 2.49799 R13 2.50123 0.00011 -0.00014 0.00028 0.00013 2.50136 R14 2.56128 0.00009 -0.00000 0.00002 0.00001 2.56129 R15 2.19210 -0.00002 0.00001 -0.00004 -0.00002 2.19208 R16 2.94444 0.00012 -0.00044 0.00066 0.00022 2.94465 R17 2.92722 -0.00005 -0.00013 0.00007 -0.00006 2.92716 R18 2.90238 0.00010 0.00018 -0.00014 0.00005 2.90243 R19 2.89504 0.00013 -0.00000 0.00018 0.00017 2.89521 R20 2.84871 0.00005 -0.00016 0.00026 0.00010 2.84881 R21 2.06621 -0.00001 -0.00001 0.00004 0.00002 2.06624 R22 2.06287 0.00002 0.00003 -0.00001 0.00002 2.06289 R23 2.05797 -0.00001 -0.00001 0.00000 -0.00000 2.05796 R24 2.63393 0.00002 0.00009 -0.00007 0.00002 2.63395 R25 2.63587 0.00005 -0.00000 0.00000 -0.00000 2.63587 R26 2.06086 0.00000 0.00007 -0.00010 -0.00003 2.06084 R27 2.06469 -0.00003 -0.00004 0.00002 -0.00002 2.06468 R28 2.06452 -0.00001 0.00000 -0.00001 -0.00001 2.06451 R29 2.61528 -0.00005 0.00002 -0.00006 -0.00003 2.61525 R30 2.62805 0.00001 -0.00001 0.00005 0.00004 2.62808 R31 2.04655 -0.00003 -0.00000 -0.00003 -0.00004 2.04651 R32 2.58435 -0.00006 0.00004 -0.00008 -0.00004 2.58431 R33 2.78859 0.00006 -0.00005 0.00011 0.00007 2.78865 R34 2.61892 0.00006 -0.00005 0.00010 0.00004 2.61896 R35 2.04548 0.00001 -0.00001 0.00001 0.00001 2.04548 R36 2.61725 -0.00001 -0.00002 -0.00001 -0.00004 2.61722 R37 2.04674 0.00002 -0.00001 0.00002 0.00001 2.04675 R38 2.04148 0.00003 -0.00004 0.00009 0.00005 2.04152 R39 2.04065 0.00002 -0.00002 0.00004 0.00002 2.04067 R40 2.64667 0.00001 0.00002 -0.00003 -0.00002 2.64665 R41 2.64584 0.00017 -0.00009 0.00021 0.00012 2.64596 R42 2.04162 0.00004 -0.00006 0.00013 0.00007 2.04169 R43 2.61838 -0.00009 0.00005 -0.00012 -0.00008 2.61830 R44 2.04886 0.00002 -0.00003 0.00008 0.00005 2.04891 R45 2.61918 -0.00008 0.00003 -0.00008 -0.00004 2.61914 R46 2.04749 -0.00004 0.00002 -0.00006 -0.00003 2.04746 R47 2.64526 0.00011 -0.00004 0.00012 0.00007 2.64534 R48 2.04834 0.00002 -0.00001 0.00004 0.00003 2.04837 R49 2.64430 0.00002 -0.00000 -0.00000 -0.00000 2.64430 R50 2.04849 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Maximum Force 0.000346 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.037080 0.000006 NO RMS Displacement 0.008446 0.000004 NO Predicted change in Energy=-3.094778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762477 -1.699515 2.595167 2 9 0 -3.548339 -1.004206 1.765371 3 9 0 -6.991817 -0.956797 -1.398832 4 8 0 -0.815383 0.239983 -1.264770 5 7 0 -2.120520 2.019180 0.704087 6 7 0 1.556537 -1.051915 0.249095 7 7 0 -1.848498 2.728564 -0.416065 8 7 0 -3.663833 3.568517 0.624727 9 7 0 8.635033 0.983693 -1.673386 10 6 0 -1.514417 -0.220980 -0.134312 11 6 0 -0.878147 -1.579567 0.287026 12 6 0 -1.368256 0.817276 1.005873 13 6 0 -2.998803 -0.431936 -0.467606 14 6 0 -0.817436 -2.558610 -0.889860 15 6 0 0.489823 -1.407164 0.896589 16 6 0 -3.942414 -0.807949 0.486840 17 6 0 -3.471484 -0.243793 -1.766356 18 6 0 2.659337 -0.983234 1.074686 19 6 0 -5.285518 -0.990723 0.207693 20 6 0 -4.810639 -0.416314 -2.099531 21 6 0 -3.208384 2.525925 1.301226 22 6 0 2.417017 -1.299117 2.383009 23 6 0 -5.695306 -0.786925 -1.100453 24 6 0 3.954768 -0.574046 0.498414 25 6 0 -2.801094 3.645036 -0.417805 26 6 0 5.151590 -0.716724 1.211711 27 6 0 3.993188 -0.028346 -0.790481 28 6 0 6.357400 -0.315733 0.659475 29 6 0 5.193620 0.374147 -1.354328 30 6 0 6.381400 0.232774 -0.628216 31 6 0 7.627957 0.647713 -1.205936 32 1 0 -1.529514 -1.998231 1.059021 33 1 0 -0.314266 1.081739 1.109949 34 1 0 -1.736216 0.427597 1.953890 35 1 0 -0.159683 -2.173550 -1.669849 36 1 0 -1.813552 -2.712170 -1.311642 37 1 0 -0.433347 -3.523830 -0.551688 38 1 0 -1.012225 1.187225 -1.362956 39 1 0 -2.759274 0.039246 -2.531512 40 1 0 -5.981827 -1.279562 0.984459 41 1 0 -5.164937 -0.267770 -3.112202 42 1 0 -3.619510 2.114278 2.211518 43 1 0 3.101204 -1.306490 3.218453 44 1 0 -2.868001 4.392442 -1.195113 45 1 0 5.150988 -1.154945 2.203444 46 1 0 3.068090 0.078473 -1.344275 47 1 0 7.279196 -0.431031 1.217994 48 1 0 5.214612 0.798182 -2.351770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444677 0.000000 3 F 8.754013 4.676748 0.000000 4 O 4.598958 4.266007 6.292741 0.000000 5 N 5.071149 3.507970 6.083440 2.957249 0.000000 6 N 2.560072 5.325517 8.706266 3.096255 4.812421 7 N 5.957566 4.645610 6.403237 2.825006 1.353500 8 N 7.157305 4.714256 5.970657 4.771059 2.188277 9 N 9.348651 12.814497 15.749264 9.488436 11.063749 10 C 3.849723 2.891207 5.669422 1.406795 2.467507 11 C 2.834352 3.105876 6.372356 2.392232 3.829936 12 C 3.660617 2.940645 6.368232 2.407230 1.449673 13 C 5.013438 2.369740 4.133621 2.419561 2.855209 14 C 3.921681 4.113910 6.399050 2.823595 5.019448 15 C 1.744986 4.150169 7.838796 3.014652 4.311703 16 C 5.232201 1.352203 3.588423 3.734250 3.370334 17 C 6.250475 3.613480 3.610568 2.745997 3.612373 18 C 2.534363 6.246017 9.963120 4.363828 5.656755 19 C 6.540693 2.333310 2.343828 4.864658 4.395809 20 C 7.399082 4.108101 2.353856 4.133960 4.585700 21 C 5.941074 3.576706 5.808101 4.187639 1.340452 22 C 1.715469 6.004492 10.146215 5.111118 5.866781 23 C 7.496225 3.587426 1.341203 4.989508 4.889753 24 C 3.981679 7.621471 11.116373 5.150320 6.608801 25 C 7.095158 5.190384 6.300908 4.031722 2.089313 26 C 4.705756 8.722267 12.423160 6.530927 7.786299 27 C 4.969195 8.022425 11.040944 4.839349 6.618423 28 C 6.079878 9.991029 13.522174 7.447171 8.793688 29 C 6.287576 9.383721 12.257988 6.011167 7.774307 30 C 6.759899 10.288785 13.448118 7.224883 8.789137 31 C 8.191012 11.681913 14.708823 8.453384 10.028057 32 H 2.775284 2.358531 6.079669 3.304480 4.076133 33 H 3.331759 3.903840 7.418847 2.568845 2.075109 34 H 3.343548 2.317194 6.385815 3.353045 2.059814 35 H 4.389242 4.964986 6.944926 2.533609 5.201869 36 H 4.787959 3.923600 5.468397 3.116689 5.151997 37 H 3.828944 4.628222 7.093719 3.849770 5.928616 38 H 5.210525 4.584831 6.352452 0.972448 2.488601 39 H 6.458240 4.491617 4.493271 2.328872 3.846718 40 H 6.946682 2.570508 2.608512 5.836112 5.086256 41 H 8.352137 5.190997 2.597669 4.752835 5.390981 42 H 5.821857 3.151041 5.817094 4.843624 2.127995 43 H 2.452059 6.813166 11.104534 6.150652 6.681955 44 H 8.041053 6.192829 6.757345 4.632602 3.130185 45 H 4.439485 8.711654 12.667414 7.040733 8.074526 46 H 4.898601 7.390482 10.113184 3.887643 5.906252 47 H 6.780360 10.856503 14.518472 8.493326 9.727400 48 H 7.108599 9.848287 12.368709 6.152560 8.039482 6 7 8 9 10 6 N 0.000000 7 N 5.131152 0.000000 8 N 6.981529 2.254820 0.000000 9 N 7.612144 10.701862 12.775943 0.000000 10 C 3.204405 2.981745 4.422264 10.335924 0.000000 11 C 2.491494 4.471678 5.863178 10.045601 1.558243 12 C 3.552604 2.430136 3.603370 10.357215 1.548987 13 C 4.652866 3.363721 4.199891 11.781513 1.535900 14 C 3.033661 5.407567 6.923701 10.124771 2.553654 15 C 1.297432 4.929001 6.487231 8.869352 2.546913 16 C 5.509492 4.207926 4.387491 12.886765 2.574010 17 C 5.476870 3.645857 4.504219 12.168940 2.548372 18 C 1.379306 6.026637 7.804062 6.865103 4.411681 19 C 6.842455 5.102478 4.857001 14.185151 3.864023 20 C 6.816228 4.636657 4.961414 13.525077 3.842567 21 C 6.050817 2.199873 1.323663 12.308262 3.532107 22 C 2.314114 6.500126 7.985121 7.767192 4.791186 23 C 7.381107 5.255948 5.106174 14.450673 4.328228 24 C 2.458054 6.739539 8.672938 5.389633 5.516972 25 C 6.441665 1.321879 1.355377 11.808650 4.084359 26 C 3.736762 7.969999 9.819344 4.832140 6.818592 27 C 2.840013 6.470397 8.577307 4.832232 5.549899 28 C 4.874286 8.818236 10.747731 3.509752 7.912306 29 C 4.222912 7.484319 9.621597 3.509511 6.844003 30 C 5.069458 8.602627 10.658506 2.595211 7.924252 31 C 6.470548 9.734323 11.806225 1.159997 9.245865 32 H 3.327944 4.961877 5.977676 10.939650 2.140769 33 H 2.965375 2.719305 4.199893 9.372647 2.164631 34 H 3.992181 3.305109 3.917621 11.001326 2.197826 35 H 2.808171 5.334303 7.107424 9.344261 2.829435 36 H 4.068151 5.514061 6.827891 11.088877 2.771573 37 H 3.272806 6.411979 7.881712 10.188792 3.500248 38 H 3.769747 1.992907 4.080743 9.654396 1.935150 39 H 5.248679 3.540770 4.820355 11.465539 2.713660 40 H 7.577567 5.925449 5.385757 15.027943 4.725463 41 H 7.555886 5.219764 5.561929 13.931099 4.711296 42 H 6.377095 3.227697 2.152831 12.905213 3.922724 43 H 3.356768 7.347852 8.732630 7.732936 5.807178 44 H 7.162631 2.101140 2.150353 12.007002 4.923530 45 H 4.092697 8.422367 10.124451 5.634017 7.124958 46 H 2.470101 5.661925 7.834294 5.649654 4.749006 47 H 5.837216 9.796325 11.666115 3.492823 8.899466 48 H 4.854778 7.573694 9.765299 3.491976 7.157908 11 12 13 14 15 11 C 0.000000 12 C 2.549863 0.000000 13 C 2.526600 2.527915 0.000000 14 C 1.532081 3.910730 3.075615 0.000000 15 C 1.507525 2.900436 3.870738 2.495226 0.000000 16 C 3.166236 3.088210 1.393826 3.837395 4.491289 17 C 3.567361 3.637951 1.394840 3.629132 4.912907 18 C 3.672849 4.412264 5.890428 4.292924 2.217707 19 C 4.447241 4.387585 2.448946 4.860726 5.831172 20 C 4.744819 4.797424 2.438478 4.690246 6.168745 21 C 4.828422 2.528396 3.452772 6.030753 5.413839 22 C 3.915342 4.550155 6.181353 4.770710 2.436226 23 C 5.075273 5.072813 2.792426 5.193923 6.529065 24 C 4.940933 5.525203 7.021790 5.351610 3.585871 25 C 5.611683 3.475070 4.082067 6.530158 6.171101 26 C 6.160947 6.701038 8.326471 6.590783 4.723143 27 C 5.224673 5.717258 7.011068 5.436378 4.125640 28 C 7.354532 7.815975 9.424562 7.675233 5.972931 29 C 6.586152 6.987498 8.279604 6.704445 5.510481 30 C 7.538122 7.941603 9.405097 7.725511 6.302786 31 C 8.918718 9.265673 10.706952 9.039086 7.719850 32 H 1.093405 2.820622 2.634896 2.149236 2.110324 33 H 2.842131 1.091635 3.462172 4.183844 2.624256 34 H 2.746530 1.089028 2.862965 4.224749 3.072375 35 H 2.167571 4.191082 3.541075 1.090547 2.756049 36 H 2.171063 4.245722 2.704937 1.092579 3.447443 37 H 2.163666 4.705874 4.018513 1.092490 2.725807 38 H 3.224214 2.423833 2.714743 3.780614 3.754004 39 H 3.755443 3.879865 2.130515 3.635191 4.939697 40 H 5.159842 5.067764 3.424236 5.640920 6.473505 41 H 5.626022 5.705318 3.422422 5.393285 7.024595 42 H 4.986304 2.864252 3.747824 6.269453 5.569220 43 H 4.950057 5.420513 7.180666 5.813929 3.495783 44 H 6.466926 4.458182 4.880676 7.253628 7.020372 45 H 6.340618 6.915517 8.606762 6.867378 4.847468 46 H 4.580724 5.074464 6.151119 4.717840 3.725057 47 H 8.290241 8.739662 10.415303 8.632792 6.866712 48 H 7.052563 7.389741 8.516071 7.056262 6.143209 16 17 18 19 20 16 C 0.000000 17 C 2.370009 0.000000 18 C 6.630189 6.797445 0.000000 19 C 1.383929 2.783074 7.992025 0.000000 20 C 2.756177 1.390721 8.136190 2.424612 0.000000 21 C 3.509521 4.141331 6.840735 4.228134 4.773798 22 C 6.654252 7.280480 1.367556 8.009754 8.550527 23 C 2.364862 2.384074 8.635383 1.385895 1.384972 24 C 7.900653 7.770937 1.475691 9.254244 9.143662 25 C 4.685090 4.170252 7.311957 5.296591 4.833326 26 C 9.123303 9.135094 2.510205 10.488869 10.502408 27 C 8.075463 7.531273 2.483911 9.381733 8.909068 28 C 10.313013 10.124070 3.780691 11.671215 11.504231 29 C 9.394379 8.696875 3.763666 10.682468 10.063068 30 C 10.435880 9.929844 4.269930 11.760641 11.306981 31 C 11.783799 11.149280 5.705121 13.093536 12.515963 32 H 2.750681 3.851241 4.310097 3.980879 4.821275 33 H 4.137951 4.471934 3.620452 5.460999 5.723836 34 H 2.923374 4.159586 4.699397 4.202188 5.156984 35 H 4.563466 3.834227 4.110498 5.585556 4.990380 36 H 3.375300 3.008054 5.356353 4.162488 3.856715 37 H 4.557203 4.632962 4.320233 5.526017 5.586874 38 H 3.998559 2.873760 4.912571 5.046923 4.188297 39 H 3.350822 1.082966 6.588739 3.866005 2.145283 40 H 2.151570 3.865441 8.646715 1.082423 3.409967 41 H 3.839201 2.163252 8.902875 3.399839 1.083095 42 H 3.408547 4.626650 7.093017 4.053632 5.138855 43 H 7.571182 8.317323 2.212573 8.916361 9.574478 44 H 5.570224 4.710115 8.037496 6.065536 5.264593 45 H 9.260512 9.536065 2.740785 10.626884 10.876359 46 H 7.299718 6.561100 2.673140 8.563560 7.930296 47 H 11.251719 11.158787 4.654951 12.617687 12.536758 48 H 9.720519 8.767935 4.630709 10.954623 10.101697 21 22 23 24 25 21 C 0.000000 22 C 6.888130 0.000000 23 C 4.788301 8.843452 0.000000 24 C 7.846340 2.538129 9.783947 0.000000 25 C 2.091259 7.714784 5.337111 8.017591 0.000000 26 C 8.967271 3.031338 11.090816 1.400548 9.215500 27 C 7.922258 3.764333 9.723088 1.400184 7.732715 28 C 9.999554 4.411828 12.189631 2.421840 10.036246 29 C 9.070600 4.947425 10.953596 2.422081 8.688569 30 C 10.047151 5.208694 12.128876 2.794423 9.798265 31 C 11.280063 6.620012 13.400697 4.229637 10.879807 32 H 4.831693 4.220997 4.846072 5.693850 5.970292 33 H 3.240089 3.840451 6.110104 4.619550 3.884435 34 H 2.645038 4.518300 5.145723 5.958943 4.136522 35 H 6.340893 4.881565 5.734986 4.918179 6.511575 36 H 6.017497 5.791794 4.338108 6.412596 6.495248 37 H 6.908955 4.656863 5.956510 5.390685 7.550946 38 H 3.703120 5.654542 5.088952 5.589077 3.183425 39 H 4.590768 7.262074 3.369091 7.391545 4.179859 40 H 4.719540 8.514512 2.161398 9.973460 6.027858 41 H 5.577740 9.420565 2.144283 9.813224 5.306371 42 H 1.080328 6.936882 4.867757 8.217754 3.150613 43 H 7.627192 1.079876 9.813332 2.943409 8.519219 44 H 3.135515 8.551503 5.901564 8.607218 1.080416 45 H 9.178338 2.743652 11.344306 2.162293 9.651236 46 H 7.237598 4.026698 8.809397 2.146505 6.930082 47 H 10.896782 5.074605 13.184824 3.404420 10.995563 48 H 9.342180 5.885858 11.095255 3.404962 8.723321 26 27 28 29 30 26 C 0.000000 27 C 2.413406 0.000000 28 C 1.385545 2.788272 0.000000 29 C 2.788606 1.385988 2.426051 0.000000 30 C 2.408176 2.407919 1.399852 1.399302 0.000000 31 C 3.720093 3.720377 2.454037 2.454151 1.435214 32 H 6.804611 6.148279 8.074271 7.526816 8.390871 33 H 5.755033 4.837156 6.831324 6.075373 6.969498 34 H 7.021551 6.369107 8.230108 7.679179 8.520618 35 H 6.215734 4.756209 7.165864 5.937016 7.047068 36 H 7.672178 6.418158 8.740290 7.656868 8.734816 37 H 6.494686 5.645320 7.607434 6.892112 7.781948 38 H 6.945973 5.182615 7.788484 6.258888 7.491095 39 H 8.784360 6.973629 9.665514 8.046517 9.338732 40 H 11.149951 10.208667 12.381079 11.536694 12.559350 41 H 11.195022 9.450871 12.124030 10.526247 11.821110 42 H 9.270727 8.459078 10.385207 9.665121 10.565148 43 H 2.928980 4.301260 4.258261 5.302176 5.284495 44 H 9.808680 8.172087 10.522092 9.008983 10.157540 45 H 1.084238 3.401957 2.131560 3.872684 3.384963 46 H 3.392105 1.083469 3.871689 2.146020 3.393313 47 H 2.146711 3.872206 1.083949 3.408047 2.157584 48 H 3.872635 2.147708 3.407985 1.084037 2.156784 31 32 33 34 35 31 C 0.000000 32 H 9.797466 0.000000 33 H 8.284360 3.311440 0.000000 34 H 9.885378 2.593870 1.778224 0.000000 35 H 8.295908 3.058415 4.283465 4.731058 0.000000 36 H 10.022080 2.492073 4.744018 4.530764 1.775868 37 H 9.100244 2.474554 4.897600 4.856868 1.774382 38 H 8.658434 4.034934 2.571679 3.478889 3.480778 39 H 10.489135 4.307615 4.508336 4.616957 3.520910 40 H 13.918996 4.510559 6.141070 4.677542 6.460800 41 H 12.966499 5.797404 6.570901 6.156700 5.546616 42 H 11.846321 4.754899 3.633762 2.541271 6.739501 43 H 6.624622 5.156084 4.670638 5.292146 5.939753 44 H 11.143978 6.907486 4.774477 5.188174 7.118469 45 H 4.583538 6.830077 6.005621 7.071089 6.651555 46 H 4.597343 5.588067 4.297685 5.837906 3.949193 47 H 2.675959 8.948451 7.743437 9.086058 8.167799 48 H 2.675782 8.058328 6.529349 8.184745 6.178936 36 37 38 39 40 36 H 0.000000 37 H 1.772368 0.000000 38 H 3.981211 4.815319 0.000000 39 H 3.154800 4.693096 2.394903 0.000000 40 H 4.969806 6.179169 6.024313 4.948349 0.000000 41 H 4.522045 6.288570 4.735176 2.493727 4.298100 42 H 6.242495 7.040966 4.520423 5.248056 4.313278 43 H 6.830265 5.623487 6.642907 8.319754 9.353764 44 H 7.183380 8.307159 3.707491 4.555007 6.827743 45 H 7.955225 6.662369 7.496009 9.296136 11.200046 46 H 5.623094 5.085749 4.228315 5.947204 9.442895 47 H 9.709826 8.495911 8.833330 10.726176 13.290195 48 H 7.924615 7.336179 6.316851 8.011938 11.866242 41 42 43 44 45 41 H 0.000000 42 H 6.033613 0.000000 43 H 10.463518 7.608125 0.000000 44 H 5.537934 4.166525 9.358888 0.000000 45 H 11.638792 9.359996 2.292341 10.326077 0.000000 46 H 8.427822 7.842969 4.768407 7.339601 4.294892 47 H 13.177014 11.235991 4.714222 11.491501 2.454472 48 H 10.461814 10.029826 6.318506 8.921053 4.956684 46 47 48 46 H 0.000000 47 H 4.955627 0.000000 48 H 2.478020 4.303102 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2835525 0.0626894 0.0596588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9822165239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9400936637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000144 -0.000084 0.001137 Rot= 1.000000 0.000034 -0.000028 -0.000001 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3610 233. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99622097 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004738 -0.000021920 -0.000004697 2 9 -0.000029124 -0.000012509 0.000025368 3 9 0.000050454 0.000009497 0.000016043 4 8 0.000020389 0.000002980 0.000033323 5 7 -0.000020070 -0.000050196 -0.000061466 6 7 -0.000032105 0.000009342 0.000015996 7 7 0.000003624 -0.000006505 -0.000030220 8 7 0.000056554 -0.000038485 0.000034069 9 7 0.000019806 -0.000001130 0.000019935 10 6 -0.000005033 0.000066955 -0.000018822 11 6 0.000016426 -0.000065394 0.000033623 12 6 0.000043454 0.000066655 0.000047179 13 6 -0.000003141 -0.000013930 -0.000057588 14 6 -0.000005226 -0.000029401 -0.000040040 15 6 -0.000015682 -0.000011751 0.000002987 16 6 -0.000074592 -0.000015156 -0.000000946 17 6 -0.000027459 0.000006607 -0.000017475 18 6 -0.000005734 -0.000046527 0.000005802 19 6 0.000072303 0.000003531 0.000061304 20 6 0.000016750 0.000000795 0.000009194 21 6 -0.000047149 0.000021053 0.000065393 22 6 0.000015752 0.000036866 0.000008840 23 6 -0.000072917 0.000000912 -0.000056908 24 6 0.000041963 -0.000013717 0.000042820 25 6 0.000001120 0.000019168 -0.000000534 26 6 0.000045459 -0.000013820 0.000022373 27 6 0.000023279 0.000069786 -0.000117075 28 6 -0.000024556 -0.000030617 0.000064033 29 6 -0.000042484 -0.000005496 -0.000008609 30 6 0.000018946 0.000008411 -0.000015505 31 6 -0.000067898 0.000004342 -0.000032544 32 1 0.000032216 0.000024064 -0.000014737 33 1 0.000001639 0.000004117 0.000016762 34 1 0.000000041 0.000010507 -0.000031107 35 1 -0.000000864 -0.000002173 0.000000830 36 1 0.000006841 0.000004794 -0.000000248 37 1 -0.000012897 0.000010106 -0.000002035 38 1 -0.000028587 0.000001033 0.000000091 39 1 0.000016742 0.000012628 0.000010026 40 1 -0.000014342 -0.000004424 0.000003012 41 1 -0.000010685 0.000003803 -0.000010308 42 1 -0.000004035 -0.000010088 -0.000002190 43 1 0.000023065 0.000002116 -0.000007682 44 1 0.000006065 -0.000006510 -0.000000563 45 1 -0.000004627 -0.000006489 -0.000003410 46 1 0.000023850 0.000001407 0.000004649 47 1 0.000003795 -0.000006745 0.000009001 48 1 -0.000006587 0.000011510 -0.000017945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117075 RMS 0.000030149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107387 RMS 0.000021988 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.91D-06 DEPred=-3.09D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 4.2426D-01 6.4867D-02 Trust test= 9.41D-01 RLast= 2.16D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00487 0.00680 0.00719 0.00746 Eigenvalues --- 0.00862 0.01085 0.01248 0.01465 0.01611 Eigenvalues --- 0.01655 0.01714 0.01778 0.01801 0.01884 Eigenvalues --- 0.02002 0.02093 0.02104 0.02154 0.02160 Eigenvalues --- 0.02177 0.02189 0.02191 0.02204 0.02211 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02290 0.02393 0.02435 0.02496 Eigenvalues --- 0.02564 0.02573 0.02754 0.03824 0.04886 Eigenvalues --- 0.05021 0.05407 0.05508 0.05610 0.05683 Eigenvalues --- 0.05873 0.06747 0.07399 0.09235 0.12693 Eigenvalues --- 0.14588 0.15841 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16031 0.16060 0.16166 0.16910 Eigenvalues --- 0.17440 0.18929 0.20010 0.21885 0.22279 Eigenvalues --- 0.22458 0.22503 0.23149 0.23549 0.23988 Eigenvalues --- 0.24056 0.24227 0.24698 0.24903 0.24982 Eigenvalues --- 0.24999 0.25000 0.25181 0.25234 0.25891 Eigenvalues --- 0.26693 0.27486 0.28593 0.29081 0.29479 Eigenvalues --- 0.29703 0.31579 0.32733 0.33640 0.34492 Eigenvalues --- 0.34525 0.34547 0.34622 0.34841 0.35122 Eigenvalues --- 0.35257 0.35394 0.35480 0.35492 0.35549 Eigenvalues --- 0.35626 0.35691 0.35722 0.35939 0.36036 Eigenvalues --- 0.36240 0.38745 0.40146 0.41946 0.42531 Eigenvalues --- 0.43041 0.43233 0.44771 0.45726 0.46246 Eigenvalues --- 0.46629 0.46830 0.47356 0.47629 0.47689 Eigenvalues --- 0.47877 0.48174 0.48347 0.49513 0.51984 Eigenvalues --- 0.52865 0.53237 0.54835 0.56486 0.60309 Eigenvalues --- 0.62165 0.65302 1.28064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.05832355D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22559 -0.02790 -0.09984 -0.07412 -0.00041 RFO-DIIS coefs: 0.00112 -0.02445 Iteration 1 RMS(Cart)= 0.00181871 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29755 0.00001 -0.00022 0.00019 -0.00003 3.29752 R2 3.24177 0.00003 -0.00003 0.00018 0.00015 3.24192 R3 2.55529 0.00002 -0.00011 0.00014 0.00004 2.55533 R4 2.53451 -0.00005 0.00013 -0.00025 -0.00011 2.53439 R5 2.65846 -0.00003 0.00016 -0.00021 -0.00005 2.65841 R6 1.83766 0.00001 0.00003 -0.00001 0.00003 1.83769 R7 2.55774 0.00001 0.00008 0.00001 0.00009 2.55783 R8 2.73948 -0.00005 0.00012 -0.00024 -0.00013 2.73936 R9 2.53309 0.00002 -0.00013 0.00015 0.00002 2.53310 R10 2.45179 0.00000 0.00009 -0.00011 -0.00003 2.45177 R11 2.60651 0.00002 -0.00004 0.00002 -0.00002 2.60649 R12 2.49799 -0.00001 -0.00001 -0.00001 -0.00002 2.49797 R13 2.50136 -0.00004 0.00013 -0.00020 -0.00008 2.50129 R14 2.56129 0.00002 -0.00003 0.00001 -0.00003 2.56126 R15 2.19208 0.00001 -0.00001 -0.00001 -0.00002 2.19205 R16 2.94465 0.00008 -0.00007 0.00035 0.00028 2.94493 R17 2.92716 0.00002 -0.00001 0.00002 0.00001 2.92717 R18 2.90243 0.00008 -0.00014 0.00038 0.00024 2.90267 R19 2.89521 0.00004 -0.00002 0.00018 0.00016 2.89537 R20 2.84881 0.00002 0.00007 -0.00000 0.00006 2.84887 R21 2.06624 -0.00004 0.00004 -0.00010 -0.00006 2.06618 R22 2.06289 0.00000 -0.00001 0.00003 0.00003 2.06292 R23 2.05796 -0.00003 0.00002 -0.00009 -0.00007 2.05789 R24 2.63395 0.00008 0.00001 0.00017 0.00018 2.63413 R25 2.63587 0.00002 -0.00008 0.00006 -0.00002 2.63585 R26 2.06084 -0.00000 -0.00003 -0.00000 -0.00003 2.06081 R27 2.06468 -0.00001 0.00003 -0.00004 -0.00002 2.06466 R28 2.06451 -0.00001 0.00001 -0.00004 -0.00003 2.06448 R29 2.61525 -0.00004 0.00003 -0.00011 -0.00009 2.61516 R30 2.62808 -0.00000 0.00006 -0.00005 0.00002 2.62810 R31 2.04651 0.00001 0.00000 0.00001 0.00002 2.04653 R32 2.58431 -0.00001 0.00002 -0.00004 -0.00002 2.58428 R33 2.78865 0.00004 -0.00001 0.00012 0.00010 2.78876 R34 2.61896 0.00005 -0.00002 0.00012 0.00010 2.61906 R35 2.04548 0.00001 -0.00001 0.00004 0.00003 2.04551 R36 2.61722 0.00000 -0.00005 0.00001 -0.00004 2.61718 R37 2.04675 0.00001 -0.00002 0.00005 0.00003 2.04678 R38 2.04152 -0.00000 0.00001 0.00001 0.00002 2.04154 R39 2.04067 0.00001 -0.00001 0.00003 0.00002 2.04069 R40 2.64665 0.00002 -0.00001 -0.00000 -0.00001 2.64664 R41 2.64596 0.00011 -0.00006 0.00026 0.00020 2.64616 R42 2.04169 -0.00000 0.00002 -0.00001 0.00001 2.04170 R43 2.61830 -0.00005 0.00001 -0.00012 -0.00011 2.61819 R44 2.04891 0.00000 0.00002 0.00003 0.00004 2.04896 R45 2.61914 -0.00006 0.00004 -0.00014 -0.00010 2.61904 R46 2.04746 -0.00002 0.00002 -0.00007 -0.00005 2.04741 R47 2.64534 0.00007 -0.00003 0.00015 0.00013 2.64546 R48 2.04837 0.00001 -0.00000 0.00004 0.00004 2.04840 R49 2.64430 0.00002 -0.00002 0.00003 0.00001 2.64431 R50 2.04853 0.00002 -0.00001 0.00007 0.00006 2.04860 R51 2.71216 -0.00004 0.00004 -0.00008 -0.00004 2.71212 A1 1.56201 0.00001 0.00008 -0.00002 0.00006 1.56207 A2 1.87520 -0.00003 -0.00002 -0.00011 -0.00013 1.87508 A3 2.09732 -0.00001 0.00013 -0.00009 0.00004 2.09735 A4 1.91096 0.00003 -0.00003 0.00014 0.00010 1.91107 A5 2.26768 -0.00002 -0.00006 0.00001 -0.00005 2.26762 A6 1.95226 0.00002 -0.00003 0.00015 0.00012 1.95238 A7 1.79223 -0.00002 0.00016 -0.00012 0.00004 1.79227 A8 1.79114 0.00004 0.00018 0.00016 0.00033 1.79147 A9 1.87556 0.00001 0.00011 -0.00013 -0.00002 1.87554 A10 1.90178 -0.00002 0.00004 -0.00039 -0.00035 1.90143 A11 1.92929 -0.00002 0.00002 -0.00017 -0.00015 1.92914 A12 1.92499 0.00001 0.00015 0.00003 0.00018 1.92517 A13 1.91087 -0.00000 -0.00012 0.00028 0.00017 1.91103 A14 1.92089 0.00003 -0.00018 0.00035 0.00017 1.92106 A15 1.94510 -0.00001 -0.00003 -0.00001 -0.00004 1.94506 A16 1.96075 0.00001 0.00022 -0.00020 0.00002 1.96077 A17 1.85615 0.00000 0.00002 -0.00000 0.00002 1.85618 A18 1.92594 0.00000 0.00007 -0.00002 0.00005 1.92599 A19 1.89788 0.00000 -0.00020 0.00027 0.00007 1.89795 A20 1.87431 -0.00000 -0.00010 -0.00002 -0.00012 1.87419 A21 1.93213 -0.00004 0.00006 -0.00026 -0.00019 1.93194 A22 1.89654 0.00001 0.00003 0.00009 0.00012 1.89667 A23 1.87817 0.00001 -0.00014 0.00005 -0.00010 1.87807 A24 1.90040 0.00001 0.00007 -0.00002 0.00005 1.90045 A25 1.94878 0.00002 -0.00003 0.00008 0.00005 1.94883 A26 1.90701 -0.00001 0.00001 0.00006 0.00007 1.90709 A27 2.14450 0.00008 -0.00025 0.00041 0.00016 2.14466 A28 2.10719 -0.00006 0.00016 -0.00031 -0.00015 2.10704 A29 2.03148 -0.00002 0.00009 -0.00010 -0.00001 2.03147 A30 1.92589 0.00000 0.00004 -0.00011 -0.00008 1.92581 A31 1.92861 -0.00000 -0.00002 0.00004 0.00002 1.92863 A32 1.91850 -0.00001 0.00002 -0.00002 0.00000 1.91850 A33 1.90012 -0.00000 -0.00002 0.00006 0.00004 1.90016 A34 1.89790 0.00000 -0.00001 0.00004 0.00003 1.89793 A35 1.89215 0.00000 0.00000 -0.00001 -0.00001 1.89214 A36 1.98580 -0.00002 -0.00001 -0.00009 -0.00010 1.98570 A37 2.11323 0.00004 -0.00002 0.00021 0.00018 2.11341 A38 2.18411 -0.00002 0.00004 -0.00012 -0.00008 2.18403 A39 2.08210 0.00005 -0.00006 0.00024 0.00017 2.08228 A40 2.04248 -0.00004 0.00013 -0.00025 -0.00012 2.04236 A41 2.15859 -0.00001 -0.00007 0.00001 -0.00006 2.15853 A42 2.13252 0.00001 -0.00003 0.00007 0.00004 2.13256 A43 2.06038 -0.00003 0.00012 -0.00027 -0.00015 2.06022 A44 2.09027 0.00001 -0.00009 0.00020 0.00011 2.09038 A45 2.00364 -0.00000 0.00003 -0.00004 -0.00001 2.00364 A46 2.07366 0.00005 0.00003 0.00015 0.00018 2.07384 A47 2.20581 -0.00005 -0.00006 -0.00012 -0.00018 2.20563 A48 2.04646 0.00001 -0.00002 0.00008 0.00006 2.04652 A49 2.11158 0.00000 -0.00002 0.00007 0.00005 2.11163 A50 2.12514 -0.00001 0.00004 -0.00015 -0.00011 2.12504 A51 2.06628 -0.00000 -0.00004 0.00003 -0.00001 2.06627 A52 2.11995 0.00001 -0.00004 0.00009 0.00006 2.12001 A53 2.09696 -0.00000 0.00008 -0.00013 -0.00005 2.09691 A54 1.92766 -0.00004 -0.00008 -0.00018 -0.00026 1.92740 A55 2.14142 0.00002 0.00012 0.00006 0.00018 2.14161 A56 2.21408 0.00002 -0.00004 0.00012 0.00008 2.21416 A57 1.92104 -0.00001 -0.00008 -0.00000 -0.00008 1.92096 A58 2.11041 0.00002 0.00001 0.00022 0.00023 2.11064 A59 2.25164 -0.00002 0.00007 -0.00021 -0.00015 2.25150 A60 2.06826 -0.00000 -0.00006 0.00002 -0.00003 2.06823 A61 2.08390 0.00000 -0.00002 0.00007 0.00005 2.08395 A62 2.13102 0.00000 0.00008 -0.00009 -0.00001 2.13101 A63 2.12119 -0.00006 0.00000 -0.00022 -0.00022 2.12097 A64 2.08475 0.00004 0.00002 0.00008 0.00011 2.08486 A65 2.07724 0.00002 -0.00003 0.00014 0.00011 2.07736 A66 2.00265 -0.00001 -0.00022 -0.00000 -0.00022 2.00243 A67 2.12373 -0.00001 0.00011 -0.00007 0.00004 2.12378 A68 2.15679 0.00002 0.00011 0.00007 0.00018 2.15697 A69 2.10739 -0.00002 0.00001 -0.00008 -0.00007 2.10732 A70 2.10197 0.00000 -0.00001 -0.00003 -0.00004 2.10193 A71 2.07375 0.00001 -0.00001 0.00012 0.00011 2.07387 A72 2.10765 -0.00001 0.00002 -0.00010 -0.00008 2.10756 A73 2.07773 0.00001 0.00003 -0.00001 0.00002 2.07775 A74 2.09780 -0.00000 -0.00005 0.00011 0.00006 2.09786 A75 2.08858 -0.00001 0.00002 -0.00002 -0.00000 2.08858 A76 2.09895 -0.00000 -0.00002 0.00002 0.00000 2.09895 A77 2.09564 0.00001 0.00000 0.00000 0.00000 2.09564 A78 2.08835 -0.00002 0.00001 -0.00003 -0.00002 2.08832 A79 2.09982 0.00000 -0.00002 0.00003 0.00001 2.09982 A80 2.09502 0.00002 0.00001 0.00000 0.00002 2.09503 A81 2.09713 0.00004 -0.00003 0.00010 0.00007 2.09720 A82 2.09261 -0.00001 0.00003 -0.00003 0.00000 2.09261 A83 2.09344 -0.00003 0.00000 -0.00007 -0.00007 2.09337 A84 3.14229 -0.00006 0.00026 -0.00377 -0.00351 3.13879 A85 3.14115 -0.00001 0.00002 -0.00033 -0.00031 3.14084 D1 0.00683 0.00000 -0.00003 0.00024 0.00021 0.00704 D2 3.13891 0.00000 -0.00014 0.00024 0.00009 3.13901 D3 -0.00505 -0.00001 0.00019 -0.00054 -0.00035 -0.00540 D4 3.12310 -0.00000 -0.00005 -0.00010 -0.00015 3.12295 D5 -2.84112 -0.00002 -0.00121 -0.00008 -0.00129 -2.84241 D6 -0.75530 -0.00002 -0.00096 -0.00033 -0.00128 -0.75658 D7 1.35773 -0.00001 -0.00115 -0.00025 -0.00139 1.35633 D8 3.03509 0.00002 0.00004 0.00113 0.00117 3.03626 D9 0.01002 0.00001 -0.00026 0.00074 0.00047 0.01049 D10 -1.02968 0.00000 0.00063 0.00069 0.00132 -1.02836 D11 1.05650 0.00000 0.00077 0.00057 0.00135 1.05784 D12 3.11951 0.00001 0.00072 0.00072 0.00145 3.12095 D13 1.96850 0.00002 0.00101 0.00118 0.00220 1.97070 D14 -2.22850 0.00002 0.00115 0.00107 0.00222 -2.22628 D15 -0.16549 0.00002 0.00110 0.00121 0.00232 -0.16318 D16 -0.01619 -0.00001 0.00030 -0.00088 -0.00058 -0.01677 D17 3.13239 -0.00000 0.00016 -0.00032 -0.00015 3.13223 D18 -3.02634 -0.00002 -0.00006 -0.00132 -0.00138 -3.02771 D19 0.12225 -0.00001 -0.00020 -0.00075 -0.00095 0.12129 D20 -0.00652 0.00000 -0.00014 0.00014 -0.00000 -0.00653 D21 -3.13816 0.00000 -0.00003 0.00014 0.00011 -3.13804 D22 0.00252 -0.00001 0.00030 -0.00059 -0.00028 0.00224 D23 -3.12695 -0.00000 0.00011 -0.00002 0.00009 -3.12686 D24 -0.00088 -0.00000 0.00016 -0.00038 -0.00022 -0.00110 D25 3.13523 0.00000 0.00007 -0.00007 0.00000 3.13523 D26 0.01447 0.00001 -0.00019 0.00060 0.00041 0.01489 D27 -3.13447 0.00000 -0.00004 0.00001 -0.00004 -3.13450 D28 -0.00841 -0.00001 0.00001 -0.00013 -0.00011 -0.00852 D29 3.13878 -0.00001 0.00010 -0.00044 -0.00034 3.13844 D30 -0.92086 -0.00001 -0.00086 -0.00000 -0.00086 -0.92171 D31 1.25082 -0.00001 -0.00062 -0.00019 -0.00081 1.25001 D32 -2.98658 -0.00001 -0.00061 -0.00032 -0.00093 -2.98751 D33 -2.99179 0.00001 -0.00104 0.00052 -0.00052 -2.99231 D34 -0.82011 0.00001 -0.00081 0.00034 -0.00047 -0.82059 D35 1.22567 0.00001 -0.00080 0.00020 -0.00060 1.22507 D36 1.17522 -0.00003 -0.00083 -0.00012 -0.00096 1.17426 D37 -2.93629 -0.00003 -0.00060 -0.00031 -0.00091 -2.93720 D38 -0.89050 -0.00003 -0.00059 -0.00044 -0.00103 -0.89154 D39 1.22964 -0.00000 0.00002 0.00022 0.00025 1.22988 D40 -0.85422 -0.00000 -0.00010 0.00028 0.00018 -0.85404 D41 -2.96138 -0.00001 -0.00014 0.00016 0.00003 -2.96135 D42 -2.99871 -0.00000 0.00026 -0.00014 0.00011 -2.99860 D43 1.20062 -0.00000 0.00013 -0.00009 0.00005 1.20066 D44 -0.90654 -0.00001 0.00010 -0.00021 -0.00011 -0.90664 D45 -0.88851 0.00002 0.00008 0.00046 0.00055 -0.88797 D46 -2.97237 0.00002 -0.00004 0.00052 0.00048 -2.97189 D47 1.20366 0.00001 -0.00007 0.00040 0.00033 1.20399 D48 -3.07240 0.00001 -0.00086 0.00048 -0.00038 -3.07277 D49 0.06280 -0.00000 -0.00076 -0.00003 -0.00079 0.06201 D50 1.14789 0.00001 -0.00093 0.00057 -0.00036 1.14753 D51 -2.00009 0.00000 -0.00083 0.00006 -0.00078 -2.00086 D52 -0.97076 -0.00002 -0.00092 0.00012 -0.00080 -0.97156 D53 2.16445 -0.00002 -0.00082 -0.00039 -0.00122 2.16323 D54 1.11763 0.00001 0.00019 0.00056 0.00075 1.11837 D55 -0.98475 0.00000 0.00021 0.00053 0.00074 -0.98401 D56 -3.07245 0.00001 0.00021 0.00053 0.00074 -3.07171 D57 -1.07349 0.00000 -0.00013 0.00084 0.00071 -1.07278 D58 3.10731 -0.00000 -0.00011 0.00081 0.00071 3.10802 D59 1.01961 0.00000 -0.00010 0.00081 0.00071 1.02032 D60 -3.12503 0.00000 0.00007 0.00072 0.00079 -3.12424 D61 1.05577 0.00000 0.00010 0.00069 0.00079 1.05656 D62 -1.03193 0.00000 0.00010 0.00069 0.00079 -1.03114 D63 1.92780 0.00001 0.00008 0.00084 0.00093 1.92873 D64 -1.22444 0.00001 -0.00004 0.00084 0.00080 -1.22364 D65 -2.17316 0.00000 0.00026 0.00067 0.00092 -2.17223 D66 0.95779 0.00000 0.00013 0.00066 0.00080 0.95859 D67 -0.10713 0.00001 -0.00001 0.00097 0.00096 -0.10617 D68 3.02381 0.00001 -0.00013 0.00097 0.00084 3.02465 D69 -0.00443 -0.00000 -0.00023 -0.00001 -0.00024 -0.00467 D70 3.13093 -0.00000 -0.00004 -0.00025 -0.00029 3.13064 D71 -3.13990 0.00000 -0.00032 0.00048 0.00016 -3.13973 D72 -0.00453 0.00000 -0.00013 0.00025 0.00011 -0.00442 D73 -3.13274 0.00000 0.00004 0.00012 0.00017 -3.13257 D74 0.01632 -0.00000 0.00006 0.00009 0.00015 0.01646 D75 0.00286 -0.00000 0.00013 -0.00035 -0.00022 0.00264 D76 -3.13127 -0.00001 0.00015 -0.00039 -0.00024 -3.13151 D77 3.13832 -0.00000 0.00023 -0.00025 -0.00003 3.13830 D78 -0.00172 -0.00000 0.00016 -0.00020 -0.00003 -0.00175 D79 0.00283 0.00000 0.00005 -0.00002 0.00003 0.00286 D80 -3.13721 0.00000 -0.00002 0.00003 0.00002 -3.13719 D81 0.00033 0.00000 -0.00004 0.00024 0.00020 0.00053 D82 -3.14082 0.00000 -0.00005 0.00008 0.00002 -3.14080 D83 3.13433 0.00001 -0.00006 0.00027 0.00021 3.13455 D84 -0.00681 0.00000 -0.00007 0.00011 0.00004 -0.00677 D85 0.00264 0.00001 -0.00032 0.00075 0.00043 0.00307 D86 -3.12412 0.00000 -0.00005 0.00025 0.00021 -3.12391 D87 3.13103 0.00000 -0.00011 0.00014 0.00003 3.13106 D88 0.00427 -0.00000 0.00017 -0.00036 -0.00019 0.00408 D89 -2.93508 0.00001 0.00068 0.00071 0.00139 -2.93369 D90 0.20797 0.00001 0.00074 0.00102 0.00176 0.20972 D91 0.22019 0.00002 0.00046 0.00135 0.00180 0.22199 D92 -2.91995 0.00002 0.00052 0.00165 0.00217 -2.91778 D93 -3.14125 0.00000 0.00006 0.00004 0.00010 -3.14114 D94 0.00069 -0.00000 0.00005 -0.00011 -0.00006 0.00064 D95 -0.00122 0.00000 0.00013 -0.00001 0.00011 -0.00110 D96 3.14072 -0.00000 0.00012 -0.00017 -0.00005 3.14067 D97 3.13974 -0.00000 -0.00007 -0.00015 -0.00021 3.13953 D98 -0.00220 -0.00000 -0.00006 0.00001 -0.00005 -0.00225 D99 -0.00229 0.00000 -0.00005 0.00001 -0.00004 -0.00233 D100 3.13895 0.00000 -0.00004 0.00017 0.00012 3.13908 D101 -3.13121 0.00000 0.00005 0.00034 0.00039 -3.13082 D102 0.02312 0.00000 0.00006 0.00034 0.00040 0.02351 D103 0.00893 0.00000 -0.00001 0.00003 0.00002 0.00895 D104 -3.11992 0.00000 -0.00000 0.00003 0.00003 -3.11990 D105 3.13329 -0.00000 -0.00005 -0.00032 -0.00037 3.13292 D106 -0.00576 -0.00000 -0.00003 -0.00030 -0.00034 -0.00609 D107 -0.00688 -0.00000 0.00001 -0.00002 -0.00001 -0.00690 D108 3.13725 0.00000 0.00003 -0.00000 0.00003 3.13728 D109 -0.00503 -0.00000 0.00000 0.00002 0.00002 -0.00501 D110 -3.14014 -0.00000 -0.00001 -0.00003 -0.00004 -3.14018 D111 3.12403 0.00000 -0.00000 0.00001 0.00001 3.12405 D112 -0.01108 -0.00000 -0.00001 -0.00004 -0.00005 -0.01113 D113 0.00097 -0.00000 -0.00000 -0.00003 -0.00003 0.00093 D114 -3.13872 0.00000 0.00002 0.00010 0.00012 -3.13860 D115 3.13999 -0.00000 -0.00002 -0.00005 -0.00007 3.13991 D116 0.00030 0.00000 -0.00000 0.00008 0.00008 0.00038 D117 -0.00103 -0.00000 0.00001 -0.00007 -0.00007 -0.00109 D118 -3.13976 -0.00000 0.00000 -0.00019 -0.00019 -3.13996 D119 3.13410 -0.00000 0.00002 -0.00002 -0.00000 3.13409 D120 -0.00464 -0.00000 0.00001 -0.00014 -0.00013 -0.00477 D121 0.00304 0.00000 -0.00000 0.00008 0.00007 0.00312 D122 -3.14141 0.00000 -0.00000 0.00020 0.00020 -3.14121 D123 -3.14045 -0.00000 -0.00003 -0.00005 -0.00008 -3.14053 D124 -0.00172 0.00000 -0.00002 0.00007 0.00005 -0.00167 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.008803 0.000006 NO RMS Displacement 0.001819 0.000004 NO Predicted change in Energy=-5.225084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763677 -1.700333 2.596004 2 9 0 -3.549970 -1.005271 1.765220 3 9 0 -6.991454 -0.955555 -1.400923 4 8 0 -0.814927 0.239055 -1.263700 5 7 0 -2.120706 2.018929 0.703443 6 7 0 1.556323 -1.052316 0.249684 7 7 0 -1.849674 2.726742 -0.418000 8 7 0 -3.662433 3.569552 0.624584 9 7 0 8.635847 0.985337 -1.670628 10 6 0 -1.514413 -0.221528 -0.133398 11 6 0 -0.878275 -1.580135 0.288623 12 6 0 -1.368369 0.817395 1.006202 13 6 0 -2.998788 -0.432344 -0.467418 14 6 0 -0.818264 -2.559959 -0.887758 15 6 0 0.489964 -1.407707 0.897658 16 6 0 -3.943082 -0.808437 0.486460 17 6 0 -3.470764 -0.243460 -1.766307 18 6 0 2.659637 -0.983718 1.074575 19 6 0 -5.286036 -0.990675 0.206471 20 6 0 -4.809773 -0.415572 -2.100314 21 6 0 -3.207405 2.527102 1.301509 22 6 0 2.418090 -1.299487 2.383055 23 6 0 -5.695079 -0.786303 -1.101873 24 6 0 3.954819 -0.574277 0.497782 25 6 0 -2.801237 3.644274 -0.419335 26 6 0 5.152022 -0.718709 1.210077 27 6 0 3.992499 -0.026209 -0.790244 28 6 0 6.357540 -0.317128 0.657783 29 6 0 5.192667 0.376876 -1.354102 30 6 0 6.380845 0.233786 -0.628966 31 6 0 7.627097 0.649579 -1.206672 32 1 0 -1.529392 -1.998110 1.061159 33 1 0 -0.314388 1.081943 1.110286 34 1 0 -1.736558 0.428387 1.954362 35 1 0 -0.160107 -2.175836 -1.667847 36 1 0 -1.814453 -2.712941 -1.309556 37 1 0 -0.435017 -3.525291 -0.549000 38 1 0 -1.012711 1.186014 -1.362847 39 1 0 -2.757988 0.039862 -2.530842 40 1 0 -5.982943 -1.279567 0.982700 41 1 0 -5.163544 -0.266473 -3.113105 42 1 0 -3.617750 2.116859 2.212798 43 1 0 3.102879 -1.306681 3.218022 44 1 0 -2.868560 4.390857 -1.197407 45 1 0 5.151824 -1.158781 2.201015 46 1 0 3.067070 0.081954 -1.343174 47 1 0 7.279688 -0.433728 1.215489 48 1 0 5.213166 0.802841 -2.350768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447568 0.000000 3 F 8.756265 4.676617 0.000000 4 O 4.598971 4.266516 6.292488 0.000000 5 N 5.072905 3.509409 6.082771 2.956800 0.000000 6 N 2.559968 5.326658 8.706225 3.095286 4.812378 7 N 5.959263 4.646006 6.400262 2.823915 1.353548 8 N 7.158815 4.716217 5.971738 4.771385 2.188052 9 N 9.348157 12.816462 15.749677 9.488923 11.063814 10 C 3.850480 2.891797 5.669514 1.406770 2.467295 11 C 2.834512 3.106245 6.373039 2.392315 3.830010 12 C 3.662246 2.942380 6.368413 2.406913 1.449607 13 C 5.014828 2.369962 4.133589 2.419523 2.854940 14 C 3.921491 4.113097 6.398885 2.824150 5.019412 15 C 1.744972 4.151588 7.839613 3.014305 4.312210 16 C 5.234428 1.352223 3.588374 3.734388 3.370777 17 C 6.251618 3.613629 3.610519 2.745706 3.611195 18 C 2.534354 6.247933 9.963555 4.362946 5.657324 19 C 6.543127 2.333203 2.343800 4.864613 4.395909 20 C 7.400632 4.108187 2.353819 4.133673 4.584641 21 C 5.942762 3.579111 5.809566 4.188008 1.340461 22 C 1.715549 6.007164 10.147724 5.110610 5.868020 23 C 7.498351 3.587431 1.341143 4.989331 4.889236 24 C 3.981698 7.623254 11.116265 5.149253 6.609011 25 C 7.096880 5.191449 6.299195 4.031612 2.089377 26 C 4.705523 8.724389 12.423261 6.530035 7.787421 27 C 4.969372 8.023577 11.040101 4.837961 6.617021 28 C 6.079577 9.992932 13.521889 7.446188 8.794311 29 C 6.287614 9.384786 12.256850 6.009855 7.772726 30 C 6.759721 10.290212 13.447261 7.223715 8.788540 31 C 8.190786 11.683214 14.707693 8.452192 10.027130 32 H 2.775353 2.358848 6.081356 3.304593 4.076054 33 H 3.333263 3.905687 7.418947 2.568425 2.075151 34 H 3.345792 2.319399 6.386483 3.352786 2.059659 35 H 4.388611 4.964609 6.944612 2.534526 5.202213 36 H 4.788061 3.922041 5.467915 3.116960 5.151365 37 H 3.828628 4.626991 7.093390 3.850380 5.928621 38 H 5.211435 4.585217 6.350837 0.972461 2.488163 39 H 6.458712 4.491735 4.493307 2.328264 3.844923 40 H 6.949581 2.570396 2.608398 5.836173 5.086741 41 H 8.353552 5.191098 2.597625 4.752507 5.389616 42 H 5.823633 3.154776 5.820703 4.844378 2.128117 43 H 2.452291 6.816295 11.106462 6.150149 6.683459 44 H 8.042743 6.193518 6.754539 4.632414 3.130265 45 H 4.439046 8.714052 12.667851 7.039909 8.076526 46 H 4.898907 7.391169 10.112055 3.885987 5.903689 47 H 6.780008 10.858653 14.518382 8.492456 9.728573 48 H 7.108754 9.849019 12.367170 6.151217 8.036962 6 7 8 9 10 6 N 0.000000 7 N 5.131071 0.000000 8 N 6.981233 2.254641 0.000000 9 N 7.613100 10.702697 12.774735 0.000000 10 C 3.204119 2.980888 4.422761 10.336701 0.000000 11 C 2.491460 4.471255 5.863760 10.046832 1.558392 12 C 3.552740 2.430146 3.603155 10.357508 1.548992 13 C 4.652702 3.361953 4.200960 11.782286 1.536028 14 C 3.034044 5.406818 6.924405 10.127301 2.553809 15 C 1.297418 4.929354 6.487687 8.870071 2.547082 16 C 5.509899 4.206887 4.389149 12.887983 2.574319 17 C 5.476318 3.642522 4.504682 12.169187 2.548368 18 C 1.379295 6.027369 7.804058 6.865013 4.411669 19 C 6.842773 5.100759 4.858660 14.186154 3.864225 20 C 6.815798 4.633196 4.962124 13.525231 3.842630 21 C 6.050758 2.200000 1.323623 12.307448 3.532725 22 C 2.314089 6.501556 7.985770 7.766161 4.791567 23 C 7.381076 5.253218 5.107423 14.451215 4.328381 24 C 2.458222 6.739994 8.672365 5.389474 5.516821 25 C 6.441573 1.321870 1.355363 11.808581 4.084372 26 C 3.736670 7.971544 9.819705 4.831074 6.818612 27 C 2.840651 6.469025 8.574918 4.833114 5.549385 28 C 4.874293 8.819343 10.747429 3.508361 7.912190 29 C 4.223473 7.482829 9.618793 3.510826 6.843474 30 C 5.069724 8.602371 10.656743 2.595173 7.923888 31 C 6.470837 9.733745 11.803950 1.159985 9.245429 32 H 3.327860 4.961322 5.978237 10.940553 2.140895 33 H 2.965679 2.719949 4.199227 9.372807 2.164682 34 H 3.992677 3.305046 3.917170 11.001706 2.197835 35 H 2.808086 5.334043 7.108516 9.346755 2.829841 36 H 4.068296 5.512374 6.828298 11.091276 2.771374 37 H 3.273978 6.411422 7.882278 10.192369 3.500382 38 H 3.769657 1.991754 4.080706 9.655552 1.935052 39 H 5.247614 3.536730 4.820108 11.465312 2.713400 40 H 7.578224 5.924220 5.387668 15.029271 4.725768 41 H 7.555296 5.215809 5.562261 13.930935 4.711351 42 H 6.377187 3.227870 2.152844 12.903952 3.923864 43 H 3.356720 7.349621 8.733442 7.730846 5.807663 44 H 7.162527 2.101163 2.150448 12.007201 4.923406 45 H 4.092268 8.424815 10.125878 5.632520 7.125072 46 H 2.471057 5.659083 7.830813 5.651071 4.748226 47 H 5.837152 9.798066 11.666423 3.490356 8.899480 48 H 4.855559 7.571043 9.761335 3.494373 7.157261 11 12 13 14 15 11 C 0.000000 12 C 2.550149 0.000000 13 C 2.526974 2.528175 0.000000 14 C 1.532165 3.911038 3.075405 0.000000 15 C 1.507558 2.901080 3.871196 2.495366 0.000000 16 C 3.166655 3.089111 1.393923 3.836768 4.492227 17 C 3.567974 3.637621 1.394830 3.629569 4.913201 18 C 3.672908 4.412881 5.890631 4.293143 2.217780 19 C 4.447761 4.388257 2.448952 4.860142 5.832138 20 C 4.745514 4.797281 2.438503 4.690504 6.169228 21 C 4.829097 2.528311 3.454120 6.031507 5.414458 22 C 3.915537 4.551284 6.182209 4.770848 2.436347 23 C 5.075948 5.073090 2.792455 5.193749 6.529856 24 C 4.941082 5.525538 7.021709 5.352099 3.586046 25 C 5.611901 3.475127 4.081684 6.530245 6.171628 26 C 6.160812 6.701991 8.326566 6.590555 4.723040 27 C 5.225234 5.716449 7.010510 5.438091 4.126173 28 C 7.354487 7.816534 9.424448 7.675359 5.972884 29 C 6.586712 6.986580 8.278948 6.706248 5.510951 30 C 7.538375 7.941329 9.404645 7.726522 6.302980 31 C 8.919018 9.265171 10.706376 9.040297 7.720059 32 H 1.093375 2.820641 2.635772 2.149339 2.110238 33 H 2.842492 1.091648 3.462401 4.184438 2.624986 34 H 2.746907 1.088989 2.863408 4.225059 3.073315 35 H 2.167579 4.191642 3.541031 1.090532 2.755799 36 H 2.171142 4.245586 2.704251 1.092570 3.447574 37 H 2.163729 4.706243 4.018196 1.092475 2.726274 38 H 3.224439 2.423792 2.713923 3.780983 3.754372 39 H 3.755942 3.878953 2.130418 3.636114 4.939561 40 H 5.160400 5.068737 3.424297 5.640207 6.474734 41 H 5.626810 5.704981 3.422475 5.393858 7.025011 42 H 4.987478 2.864296 3.750347 6.270821 5.570051 43 H 4.950327 5.421799 7.181732 5.814077 3.495943 44 H 6.467014 4.458262 4.879868 7.253512 7.020850 45 H 6.340100 6.917064 8.607016 6.866277 4.847024 46 H 4.581599 5.072826 6.150291 4.720479 3.725841 47 H 8.290096 8.740595 10.415337 8.632574 6.866586 48 H 7.053411 7.388238 8.515214 7.058821 6.143894 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.631176 6.797088 0.000000 19 C 1.383882 2.783055 7.992958 0.000000 20 C 2.756247 1.390729 8.136018 2.424630 0.000000 21 C 3.511602 4.142085 6.841019 4.230197 4.774862 22 C 6.656028 7.280865 1.367543 8.011645 8.551252 23 C 2.364907 2.384057 8.635808 1.385947 1.384952 24 C 7.901379 7.770123 1.475746 9.254818 9.142940 25 C 4.685179 4.168582 7.312402 5.296093 4.831382 26 C 9.124285 9.134394 2.510094 10.489721 10.501806 27 C 8.075599 7.529952 2.484128 9.381623 8.907742 28 C 10.313755 10.123102 3.780548 11.671770 11.503289 29 C 9.394389 8.695388 3.763765 10.682173 10.061492 30 C 10.436181 9.928520 4.269866 11.760671 11.305594 31 C 11.783953 11.147790 5.705034 13.093373 12.514347 32 H 2.751636 3.852568 4.310120 3.982184 4.822887 33 H 4.138855 4.471486 3.621195 5.461677 5.723547 34 H 2.924589 4.159595 4.700489 4.203291 5.157259 35 H 4.563082 3.834608 4.110106 5.585054 4.990486 36 H 3.374000 3.008376 5.356470 4.161302 3.856831 37 H 4.556314 4.633358 4.321165 5.525161 5.587076 38 H 3.998105 2.871968 4.912729 5.045992 4.186480 39 H 3.350846 1.082975 6.587671 3.865995 2.145366 40 H 2.151570 3.865437 8.648131 1.082437 3.409956 41 H 3.839286 2.163307 8.902430 3.399861 1.083111 42 H 3.412248 4.628821 7.093287 4.057745 5.141698 43 H 7.573324 8.317857 2.212495 8.918699 9.575428 44 H 5.569799 4.707780 8.037967 6.064318 5.261683 45 H 9.261736 9.535538 2.740531 10.628048 10.875992 46 H 7.299492 6.559589 2.673419 8.563079 7.928773 47 H 11.252665 11.157935 4.654806 12.618468 12.535946 48 H 9.720234 8.766241 4.630904 10.953968 10.099829 21 22 23 24 25 21 C 0.000000 22 C 6.889029 0.000000 23 C 4.789928 8.844862 0.000000 24 C 7.846145 2.538053 9.783883 0.000000 25 C 2.091494 7.715927 5.335746 8.017579 0.000000 26 C 8.967925 3.031099 11.090954 1.400542 9.216558 27 C 7.920445 3.764282 9.722346 1.400290 7.730774 28 C 9.999610 4.411446 12.189427 2.421734 10.036737 29 C 9.068460 4.947202 10.952608 2.422073 8.686322 30 C 10.045924 5.208322 12.128156 2.794304 9.797245 31 C 11.278409 6.619573 13.399743 4.229494 10.878339 32 H 4.832291 4.221149 4.847693 5.693967 5.970422 33 H 3.239537 3.841560 6.110305 4.619995 3.884546 34 H 2.644658 4.520003 5.146449 5.959759 4.136413 35 H 6.341981 4.881075 5.734722 4.918084 6.512144 36 H 6.017976 5.792033 4.337548 6.412866 6.494646 37 H 6.909557 4.657400 5.956171 5.392114 7.551057 38 H 3.703240 5.655077 5.087505 5.589000 3.183093 39 H 4.590779 7.261682 3.369124 7.389960 4.177572 40 H 4.721862 8.516969 2.161394 9.974552 6.027699 41 H 5.578472 9.421044 2.144249 9.812124 5.303850 42 H 1.080338 6.937706 4.871415 8.217499 3.150843 43 H 7.628276 1.079887 9.815108 2.943113 8.520616 44 H 3.135758 8.552683 5.899264 8.607248 1.080424 45 H 9.179955 2.743399 11.344739 2.162283 9.653329 46 H 7.234787 4.026703 8.808368 2.146592 6.926806 47 H 10.897387 5.074237 13.184804 3.404352 10.996718 48 H 9.339070 5.885686 11.093913 3.405016 8.719796 26 27 28 29 30 26 C 0.000000 27 C 2.413573 0.000000 28 C 1.385485 2.788339 0.000000 29 C 2.788723 1.385936 2.426160 0.000000 30 C 2.408181 2.407863 1.399919 1.399308 0.000000 31 C 3.720066 3.720270 2.454077 2.454089 1.435191 32 H 6.804435 6.148769 8.074163 7.527292 8.391051 33 H 5.756209 4.836247 6.832040 6.074371 6.969255 34 H 7.022985 6.368800 8.231119 7.678721 8.520780 35 H 6.214851 4.757648 7.165408 5.938600 7.047666 36 H 7.671850 6.419416 8.740241 7.658243 8.735520 37 H 6.495094 5.648422 7.608381 6.895355 7.784152 38 H 6.946355 5.181649 7.788645 6.257915 7.490661 39 H 8.782833 6.971594 9.663727 8.044328 9.336649 40 H 11.151399 10.209000 12.382220 11.536842 12.559895 41 H 11.193985 9.449155 12.122604 10.524215 11.819227 42 H 9.271181 8.457357 10.385026 9.663010 10.563782 43 H 2.928573 4.300840 4.257564 5.301499 5.283693 44 H 9.809861 8.170091 10.522726 9.006663 10.156568 45 H 1.084261 3.402115 2.131594 3.872824 3.385045 46 H 3.392223 1.083443 3.871729 2.145988 3.393266 47 H 2.146674 3.872293 1.083969 3.408157 2.157662 48 H 3.872786 2.147693 3.408123 1.084070 2.156826 31 32 33 34 35 31 C 0.000000 32 H 9.797684 0.000000 33 H 8.283865 3.311401 0.000000 34 H 9.885297 2.593957 1.778249 0.000000 35 H 8.296758 3.058431 4.284267 4.731551 0.000000 36 H 10.022974 2.492496 4.744152 4.530693 1.775870 37 H 9.102734 2.474379 4.898407 4.857201 1.774380 38 H 8.657855 4.035023 2.571939 3.478769 3.481666 39 H 10.486905 4.308741 4.507208 4.616419 3.521799 40 H 13.919345 4.511826 6.142111 4.678998 6.460195 41 H 12.964341 5.799147 6.570355 6.156808 5.546965 42 H 11.844504 4.756099 3.633013 2.540986 6.741062 43 H 6.623702 5.156361 4.671807 5.294095 5.939210 44 H 11.142534 6.907488 4.774741 5.188087 7.118882 45 H 4.583609 6.829524 6.007496 7.073171 6.649744 46 H 4.597247 5.588823 4.295777 5.836832 3.951923 47 H 2.676025 8.948240 7.744567 9.087457 8.166952 48 H 2.675726 8.059073 6.527683 8.183705 6.181501 36 37 38 39 40 36 H 0.000000 37 H 1.772343 0.000000 38 H 3.980890 4.815857 0.000000 39 H 3.155904 4.694061 2.392461 0.000000 40 H 4.968432 6.178096 6.023611 4.948354 0.000000 41 H 4.522655 6.289157 4.733131 2.493906 4.298069 42 H 6.243863 7.042100 4.520833 5.249307 4.317752 43 H 6.830569 5.624001 6.643491 8.319397 9.356792 44 H 7.182456 8.307103 3.707096 4.552080 6.826856 45 H 7.954152 6.661512 7.496711 9.294748 11.201872 46 H 5.625107 5.089945 4.226577 5.945051 9.442784 47 H 9.709483 8.496344 8.833757 10.724469 13.291615 48 H 7.926681 7.340372 6.315407 8.009611 11.865972 41 42 43 44 45 41 H 0.000000 42 H 6.036140 0.000000 43 H 10.464174 7.609070 0.000000 44 H 5.534218 4.166755 9.360343 0.000000 45 H 11.637994 9.361378 2.292238 10.328326 0.000000 46 H 8.425975 7.840446 4.768028 7.336184 4.294985 47 H 13.175687 11.236293 4.713589 11.492851 2.454540 48 H 10.459479 10.026857 6.317817 8.917309 4.956859 46 47 48 46 H 0.000000 47 H 4.955687 0.000000 48 H 2.478034 4.303232 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834823 0.0626922 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8882937704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8461745426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000109 -0.000047 -0.000090 Rot= 1.000000 -0.000027 0.000025 -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. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3450 3030. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3343 2936. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99622101 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003863 0.000007026 0.000030343 2 9 0.000018540 0.000013140 -0.000015976 3 9 0.000007111 -0.000002610 0.000000085 4 8 0.000039461 -0.000039457 -0.000011264 5 7 -0.000039124 -0.000051891 -0.000098784 6 7 0.000014602 0.000012587 -0.000044220 7 7 0.000047968 0.000014753 0.000058513 8 7 -0.000094728 0.000038157 0.000006183 9 7 -0.000017310 0.000040255 -0.000112282 10 6 0.000025305 0.000018373 -0.000031200 11 6 -0.000008802 -0.000017150 0.000011189 12 6 0.000007428 -0.000012455 0.000022263 13 6 -0.000001303 -0.000014828 0.000041051 14 6 -0.000001371 0.000006725 0.000003920 15 6 -0.000001033 -0.000003817 -0.000013304 16 6 -0.000005764 0.000002048 -0.000004056 17 6 -0.000010873 -0.000007354 -0.000012031 18 6 -0.000007143 -0.000011286 -0.000006419 19 6 0.000020835 -0.000005053 0.000016794 20 6 0.000010926 0.000012468 -0.000005370 21 6 0.000067094 0.000098548 0.000009681 22 6 -0.000014551 -0.000008947 -0.000003132 23 6 -0.000023396 0.000009016 -0.000003145 24 6 -0.000015489 0.000024527 0.000001802 25 6 -0.000009964 -0.000059746 0.000057999 26 6 0.000002868 -0.000022899 0.000014939 27 6 -0.000006365 0.000004479 -0.000004089 28 6 0.000061539 0.000006858 0.000009249 29 6 -0.000023905 0.000003561 -0.000010585 30 6 -0.000063215 0.000032532 -0.000113708 31 6 0.000060676 -0.000075263 0.000229480 32 1 -0.000002976 0.000015941 -0.000014481 33 1 -0.000004475 -0.000009654 0.000016017 34 1 -0.000011377 -0.000013194 0.000009991 35 1 0.000003021 0.000002405 -0.000012091 36 1 0.000003373 0.000005531 0.000000848 37 1 -0.000003352 0.000003689 0.000000774 38 1 -0.000012175 0.000009946 0.000003695 39 1 -0.000013677 -0.000003230 -0.000002680 40 1 -0.000003185 -0.000001315 0.000000444 41 1 -0.000000703 0.000003716 -0.000002550 42 1 0.000005048 -0.000010127 -0.000012588 43 1 -0.000000442 -0.000005484 -0.000002038 44 1 0.000000895 -0.000007377 0.000012773 45 1 0.000003363 -0.000000690 -0.000019467 46 1 0.000001041 0.000001487 -0.000000207 47 1 -0.000003417 -0.000003188 -0.000004497 48 1 -0.000004843 -0.000000755 0.000002135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229480 RMS 0.000034439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244329 RMS 0.000023111 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.49D-08 DEPred=-5.23D-07 R= 8.59D-02 Trust test= 8.59D-02 RLast= 8.93D-03 DXMaxT set to 1.26D-01 ITU= -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00292 0.00385 0.00501 0.00682 0.00740 Eigenvalues --- 0.00935 0.01078 0.01249 0.01479 0.01574 Eigenvalues --- 0.01612 0.01709 0.01781 0.01799 0.01998 Eigenvalues --- 0.02081 0.02104 0.02153 0.02160 0.02172 Eigenvalues --- 0.02189 0.02191 0.02203 0.02211 0.02213 Eigenvalues --- 0.02219 0.02243 0.02249 0.02277 0.02279 Eigenvalues --- 0.02290 0.02375 0.02428 0.02495 0.02548 Eigenvalues --- 0.02563 0.02676 0.03809 0.04099 0.04912 Eigenvalues --- 0.05021 0.05420 0.05611 0.05682 0.05808 Eigenvalues --- 0.06400 0.06959 0.07553 0.09244 0.12701 Eigenvalues --- 0.14526 0.15823 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16020 0.16039 0.16068 0.16163 0.16922 Eigenvalues --- 0.17465 0.19005 0.19750 0.21866 0.22295 Eigenvalues --- 0.22442 0.22745 0.23204 0.23538 0.24039 Eigenvalues --- 0.24116 0.24322 0.24689 0.24911 0.24970 Eigenvalues --- 0.24999 0.25108 0.25175 0.25403 0.26739 Eigenvalues --- 0.27354 0.28118 0.28655 0.29025 0.29470 Eigenvalues --- 0.30252 0.31627 0.32706 0.33730 0.34497 Eigenvalues --- 0.34524 0.34595 0.34658 0.34917 0.35109 Eigenvalues --- 0.35334 0.35428 0.35488 0.35493 0.35565 Eigenvalues --- 0.35641 0.35701 0.35736 0.35946 0.36038 Eigenvalues --- 0.36420 0.38915 0.40262 0.41951 0.42510 Eigenvalues --- 0.43080 0.43331 0.44853 0.45780 0.46218 Eigenvalues --- 0.46764 0.46874 0.47158 0.47631 0.47711 Eigenvalues --- 0.47885 0.48196 0.48467 0.49514 0.52255 Eigenvalues --- 0.52977 0.53214 0.54845 0.56476 0.60619 Eigenvalues --- 0.62316 0.65553 1.28354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.47287325D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77987 0.73591 -0.25245 -0.18305 -0.13012 RFO-DIIS coefs: 0.04327 0.01528 -0.00871 Iteration 1 RMS(Cart)= 0.00078771 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29752 0.00002 -0.00009 0.00006 -0.00003 3.29749 R2 3.24192 -0.00002 0.00009 -0.00007 0.00001 3.24193 R3 2.55533 -0.00001 0.00000 -0.00001 -0.00001 2.55532 R4 2.53439 -0.00001 -0.00001 0.00001 -0.00000 2.53439 R5 2.65841 0.00001 0.00012 -0.00010 0.00001 2.65842 R6 1.83769 0.00001 0.00003 -0.00001 0.00002 1.83770 R7 2.55783 -0.00007 0.00019 -0.00021 -0.00002 2.55781 R8 2.73936 0.00003 0.00004 -0.00002 0.00002 2.73938 R9 2.53310 0.00003 -0.00010 0.00011 0.00000 2.53311 R10 2.45177 0.00002 -0.00003 0.00004 0.00001 2.45178 R11 2.60649 -0.00000 -0.00005 0.00002 -0.00003 2.60646 R12 2.49797 0.00002 -0.00002 0.00003 0.00001 2.49798 R13 2.50129 -0.00001 0.00008 -0.00010 -0.00001 2.50127 R14 2.56126 -0.00001 -0.00006 0.00003 -0.00003 2.56124 R15 2.19205 0.00004 -0.00004 0.00004 -0.00000 2.19205 R16 2.94493 -0.00003 0.00015 -0.00019 -0.00003 2.94490 R17 2.92717 0.00003 0.00001 0.00001 0.00002 2.92719 R18 2.90267 -0.00000 -0.00023 0.00023 0.00000 2.90267 R19 2.89537 -0.00001 -0.00000 0.00000 0.00000 2.89537 R20 2.84887 -0.00002 0.00010 -0.00010 0.00000 2.84887 R21 2.06618 -0.00001 0.00010 -0.00010 0.00000 2.06618 R22 2.06292 -0.00001 -0.00001 0.00001 0.00000 2.06292 R23 2.05789 0.00002 0.00005 -0.00004 0.00001 2.05790 R24 2.63413 -0.00003 -0.00009 0.00011 0.00001 2.63415 R25 2.63585 0.00002 -0.00007 0.00005 -0.00002 2.63582 R26 2.06081 0.00001 -0.00006 0.00006 -0.00000 2.06080 R27 2.06466 -0.00001 0.00004 -0.00004 0.00000 2.06466 R28 2.06448 -0.00000 0.00002 -0.00002 -0.00000 2.06448 R29 2.61516 -0.00001 0.00000 -0.00002 -0.00001 2.61515 R30 2.62810 -0.00000 0.00004 -0.00002 0.00002 2.62811 R31 2.04653 -0.00001 -0.00000 0.00001 0.00000 2.04653 R32 2.58428 0.00001 -0.00001 0.00002 0.00001 2.58429 R33 2.78876 -0.00001 -0.00000 0.00001 0.00000 2.78876 R34 2.61906 0.00002 0.00001 0.00001 0.00002 2.61908 R35 2.04551 0.00000 -0.00001 0.00001 0.00000 2.04551 R36 2.61718 0.00001 -0.00003 0.00001 -0.00001 2.61717 R37 2.04678 0.00000 -0.00001 0.00001 0.00000 2.04678 R38 2.04154 -0.00001 0.00004 -0.00005 -0.00000 2.04154 R39 2.04069 -0.00000 -0.00001 0.00000 -0.00000 2.04069 R40 2.64664 0.00002 -0.00007 0.00006 -0.00000 2.64664 R41 2.64616 0.00000 -0.00005 0.00005 -0.00000 2.64616 R42 2.04170 -0.00001 0.00005 -0.00006 -0.00001 2.04170 R43 2.61819 0.00001 -0.00001 0.00001 -0.00001 2.61818 R44 2.04896 -0.00002 0.00006 -0.00005 0.00000 2.04896 R45 2.61904 -0.00001 0.00003 -0.00003 -0.00000 2.61904 R46 2.04741 -0.00000 0.00002 -0.00002 0.00000 2.04741 R47 2.64546 -0.00000 -0.00004 0.00004 0.00000 2.64546 R48 2.04840 -0.00000 0.00001 -0.00001 0.00000 2.04841 R49 2.64431 0.00003 -0.00005 0.00005 0.00000 2.64431 R50 2.04860 -0.00000 0.00001 -0.00000 0.00000 2.04860 R51 2.71212 -0.00002 0.00007 -0.00007 0.00000 2.71212 A1 1.56207 -0.00001 0.00008 -0.00008 -0.00000 1.56207 A2 1.87508 -0.00001 0.00025 -0.00033 -0.00007 1.87501 A3 2.09735 0.00003 0.00018 -0.00011 0.00007 2.09742 A4 1.91107 -0.00002 -0.00014 0.00013 -0.00001 1.91106 A5 2.26762 -0.00000 0.00001 -0.00001 -0.00000 2.26762 A6 1.95238 -0.00003 0.00011 -0.00013 -0.00002 1.95236 A7 1.79227 -0.00002 0.00046 -0.00048 -0.00003 1.79224 A8 1.79147 -0.00008 0.00057 -0.00062 -0.00005 1.79142 A9 1.87554 -0.00002 0.00042 -0.00045 -0.00003 1.87551 A10 1.90143 0.00004 0.00023 -0.00019 0.00004 1.90147 A11 1.92914 0.00002 0.00009 -0.00002 0.00007 1.92921 A12 1.92517 -0.00001 0.00013 -0.00013 0.00000 1.92518 A13 1.91103 0.00000 -0.00041 0.00036 -0.00005 1.91098 A14 1.92106 -0.00002 -0.00044 0.00040 -0.00003 1.92103 A15 1.94506 0.00001 -0.00006 0.00003 -0.00003 1.94503 A16 1.96077 -0.00001 0.00033 -0.00032 0.00001 1.96078 A17 1.85618 -0.00001 -0.00003 0.00002 -0.00001 1.85617 A18 1.92599 0.00000 0.00010 -0.00008 0.00002 1.92601 A19 1.89795 0.00000 -0.00019 0.00020 0.00001 1.89796 A20 1.87419 0.00001 -0.00017 0.00017 0.00001 1.87419 A21 1.93194 0.00005 0.00017 -0.00011 0.00005 1.93199 A22 1.89667 -0.00001 0.00006 -0.00000 0.00005 1.89672 A23 1.87807 -0.00002 -0.00014 0.00007 -0.00007 1.87800 A24 1.90045 -0.00001 -0.00003 0.00004 0.00001 1.90046 A25 1.94883 -0.00002 -0.00011 0.00007 -0.00005 1.94878 A26 1.90709 0.00000 0.00006 -0.00006 0.00000 1.90709 A27 2.14466 -0.00006 -0.00042 0.00034 -0.00007 2.14458 A28 2.10704 0.00006 0.00029 -0.00024 0.00006 2.10710 A29 2.03147 0.00000 0.00013 -0.00011 0.00002 2.03149 A30 1.92581 0.00001 -0.00017 0.00016 -0.00001 1.92580 A31 1.92863 -0.00001 0.00001 -0.00003 -0.00002 1.92861 A32 1.91850 -0.00001 0.00007 -0.00007 -0.00000 1.91850 A33 1.90016 -0.00000 0.00004 -0.00003 0.00001 1.90016 A34 1.89793 0.00000 0.00002 -0.00001 0.00002 1.89795 A35 1.89214 0.00000 0.00003 -0.00002 0.00001 1.89215 A36 1.98570 0.00002 -0.00010 0.00011 0.00002 1.98572 A37 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3.13535 D26 0.01489 -0.00002 -0.00038 0.00016 -0.00022 0.01467 D27 -3.13450 0.00001 0.00006 0.00000 0.00006 -3.13444 D28 -0.00852 0.00000 0.00008 -0.00006 0.00002 -0.00850 D29 3.13844 0.00001 0.00023 -0.00015 0.00008 3.13852 D30 -0.92171 0.00000 -0.00021 -0.00008 -0.00029 -0.92200 D31 1.25001 0.00000 0.00012 -0.00040 -0.00028 1.24973 D32 -2.98751 0.00000 0.00008 -0.00035 -0.00028 -2.98779 D33 -2.99231 -0.00002 -0.00081 0.00049 -0.00032 -2.99263 D34 -0.82059 -0.00002 -0.00048 0.00017 -0.00031 -0.82090 D35 1.22507 -0.00002 -0.00052 0.00021 -0.00031 1.22477 D36 1.17426 0.00002 -0.00009 -0.00016 -0.00025 1.17401 D37 -2.93720 0.00002 0.00024 -0.00049 -0.00024 -2.93744 D38 -0.89154 0.00002 0.00020 -0.00044 -0.00024 -0.89177 D39 1.22988 0.00002 -0.00039 0.00031 -0.00008 1.22981 D40 -0.85404 0.00000 -0.00054 0.00036 -0.00018 -0.85423 D41 -2.96135 0.00002 -0.00053 0.00037 -0.00016 -2.96151 D42 -2.99860 0.00001 0.00034 -0.00042 -0.00008 -2.99868 D43 1.20066 -0.00001 0.00018 -0.00037 -0.00019 1.20047 D44 -0.90664 0.00001 0.00020 -0.00036 -0.00017 -0.90681 D45 -0.88797 -0.00001 -0.00037 0.00021 -0.00017 -0.88813 D46 -2.97189 -0.00003 -0.00053 0.00025 -0.00027 -2.97217 D47 1.20399 -0.00002 -0.00051 0.00026 -0.00025 1.20374 D48 -3.07277 -0.00001 0.00027 0.00018 0.00045 -3.07233 D49 0.06201 -0.00001 0.00040 0.00005 0.00045 0.06246 D50 1.14753 0.00000 -0.00005 0.00052 0.00047 1.14800 D51 -2.00086 0.00000 0.00009 0.00039 0.00047 -2.00039 D52 -0.97156 0.00004 0.00033 0.00019 0.00052 -0.97104 D53 2.16323 0.00004 0.00047 0.00006 0.00052 2.16375 D54 1.11837 -0.00000 0.00043 -0.00027 0.00016 1.11853 D55 -0.98401 -0.00000 0.00048 -0.00031 0.00017 -0.98384 D56 -3.07171 0.00000 0.00039 -0.00022 0.00017 -3.07154 D57 -1.07278 0.00001 -0.00003 0.00019 0.00016 -1.07262 D58 3.10802 0.00000 0.00003 0.00015 0.00018 3.10819 D59 1.02032 0.00001 -0.00006 0.00024 0.00018 1.02050 D60 -3.12424 -0.00000 0.00023 -0.00009 0.00014 -3.12410 D61 1.05656 -0.00001 0.00029 -0.00014 0.00015 1.05671 D62 -1.03114 -0.00000 0.00020 -0.00005 0.00015 -1.03099 D63 1.92873 -0.00000 -0.00008 0.00024 0.00016 1.92889 D64 -1.22364 -0.00000 -0.00024 0.00050 0.00025 -1.22338 D65 -2.17223 -0.00000 0.00015 -0.00001 0.00014 -2.17209 D66 0.95859 0.00000 -0.00001 0.00024 0.00023 0.95882 D67 -0.10617 0.00000 -0.00012 0.00029 0.00017 -0.10601 D68 3.02465 0.00001 -0.00029 0.00054 0.00026 3.02491 D69 -0.00467 0.00000 -0.00011 0.00007 -0.00004 -0.00471 D70 3.13064 0.00000 0.00007 -0.00010 -0.00004 3.13060 D71 -3.13973 0.00000 -0.00024 0.00019 -0.00004 -3.13977 D72 -0.00442 0.00000 -0.00006 0.00002 -0.00004 -0.00446 D73 -3.13257 0.00000 -0.00012 0.00015 0.00004 -3.13254 D74 0.01646 0.00000 -0.00005 0.00011 0.00006 0.01652 D75 0.00264 0.00000 0.00001 0.00003 0.00004 0.00268 D76 -3.13151 0.00000 0.00007 -0.00001 0.00006 -3.13145 D77 3.13830 -0.00001 0.00023 -0.00022 0.00001 3.13831 D78 -0.00175 -0.00000 0.00018 -0.00017 0.00001 -0.00175 D79 0.00286 -0.00000 0.00006 -0.00005 0.00001 0.00286 D80 -3.13719 0.00000 0.00001 -0.00000 0.00000 -3.13719 D81 0.00053 -0.00000 0.00004 -0.00005 -0.00001 0.00052 D82 -3.14080 0.00000 -0.00006 0.00005 -0.00000 -3.14080 D83 3.13455 -0.00000 -0.00002 -0.00001 -0.00003 3.13452 D84 -0.00677 -0.00000 -0.00012 0.00010 -0.00003 -0.00680 D85 0.00307 -0.00001 -0.00082 0.00076 -0.00006 0.00301 D86 -3.12391 0.00000 -0.00033 0.00039 0.00006 -3.12385 D87 3.13106 -0.00001 -0.00023 0.00012 -0.00011 3.13095 D88 0.00408 -0.00000 0.00026 -0.00026 0.00001 0.00409 D89 -2.93369 0.00001 0.00058 0.00011 0.00069 -2.93301 D90 0.20972 0.00001 0.00079 -0.00011 0.00068 0.21040 D91 0.22199 0.00001 -0.00003 0.00078 0.00075 0.22274 D92 -2.91778 0.00001 0.00018 0.00056 0.00074 -2.91704 D93 -3.14114 -0.00000 0.00013 -0.00015 -0.00001 -3.14115 D94 0.00064 0.00000 -0.00001 0.00003 0.00003 0.00066 D95 -0.00110 -0.00000 0.00019 -0.00019 -0.00001 -0.00111 D96 3.14067 -0.00000 0.00005 -0.00001 0.00003 3.14071 D97 3.13953 0.00000 -0.00019 0.00020 0.00001 3.13954 D98 -0.00225 0.00000 -0.00004 0.00001 -0.00003 -0.00228 D99 -0.00233 0.00000 -0.00009 0.00010 0.00001 -0.00232 D100 3.13908 -0.00000 0.00006 -0.00009 -0.00003 3.13905 D101 -3.13082 -0.00000 0.00018 -0.00014 0.00004 -3.13078 D102 0.02351 -0.00000 0.00019 -0.00011 0.00008 0.02359 D103 0.00895 0.00000 -0.00002 0.00008 0.00005 0.00901 D104 -3.11990 0.00000 -0.00002 0.00011 0.00009 -3.11981 D105 3.13292 0.00000 -0.00019 0.00015 -0.00004 3.13288 D106 -0.00609 0.00000 -0.00018 0.00015 -0.00004 -0.00613 D107 -0.00690 -0.00000 0.00001 -0.00006 -0.00005 -0.00694 D108 3.13728 -0.00000 0.00002 -0.00007 -0.00005 3.13723 D109 -0.00501 -0.00000 0.00003 -0.00005 -0.00002 -0.00503 D110 -3.14018 0.00000 -0.00003 0.00003 0.00000 -3.14018 D111 3.12405 -0.00000 0.00003 -0.00008 -0.00005 3.12399 D112 -0.01113 -0.00000 -0.00003 -0.00000 -0.00003 -0.01116 D113 0.00093 0.00000 -0.00001 0.00002 0.00001 0.00094 D114 -3.13860 -0.00000 0.00005 -0.00003 0.00002 -3.13858 D115 3.13991 0.00000 -0.00002 0.00003 0.00001 3.13992 D116 0.00038 -0.00000 0.00004 -0.00003 0.00002 0.00040 D117 -0.00109 -0.00000 -0.00003 0.00001 -0.00002 -0.00111 D118 -3.13996 0.00000 -0.00008 0.00006 -0.00002 -3.13997 D119 3.13409 -0.00000 0.00003 -0.00007 -0.00004 3.13406 D120 -0.00477 -0.00000 -0.00002 -0.00002 -0.00004 -0.00480 D121 0.00312 0.00000 0.00002 0.00001 0.00002 0.00314 D122 -3.14121 0.00000 0.00007 -0.00005 0.00002 -3.14118 D123 -3.14053 0.00000 -0.00004 0.00006 0.00002 -3.14051 D124 -0.00167 0.00000 0.00001 0.00001 0.00001 -0.00165 Item Value Threshold Converged? Maximum Force 0.000244 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.005158 0.000006 NO RMS Displacement 0.000788 0.000004 NO Predicted change in Energy=-5.923345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763707 -1.700522 2.596208 2 9 0 -3.550244 -1.004241 1.765240 3 9 0 -6.991165 -0.955737 -1.401545 4 8 0 -0.814537 0.238921 -1.263428 5 7 0 -2.120691 2.018962 0.703416 6 7 0 1.556259 -1.052393 0.249884 7 7 0 -1.849514 2.726674 -0.418042 8 7 0 -3.661931 3.570106 0.624694 9 7 0 8.633935 0.986792 -1.673358 10 6 0 -1.514324 -0.221601 -0.133279 11 6 0 -0.878327 -1.580205 0.288902 12 6 0 -1.368561 0.817329 1.006362 13 6 0 -2.998633 -0.432451 -0.467572 14 6 0 -0.818458 -2.560154 -0.887383 15 6 0 0.489938 -1.407850 0.897897 16 6 0 -3.943134 -0.807991 0.486330 17 6 0 -3.470329 -0.244195 -1.766640 18 6 0 2.659604 -0.983887 1.074715 19 6 0 -5.286047 -0.990227 0.206176 20 6 0 -4.809301 -0.416335 -2.100815 21 6 0 -3.207025 2.527663 1.301698 22 6 0 2.418141 -1.299768 2.383189 23 6 0 -5.694827 -0.786452 -1.102352 24 6 0 3.954752 -0.574349 0.497915 25 6 0 -2.800869 3.644431 -0.419344 26 6 0 5.152084 -0.719612 1.209823 27 6 0 3.992251 -0.025355 -0.789722 28 6 0 6.357565 -0.317886 0.657563 29 6 0 5.192388 0.377878 -1.353540 30 6 0 6.380699 0.233995 -0.628776 31 6 0 7.626942 0.649946 -1.206387 32 1 0 -1.529486 -1.998011 1.061496 33 1 0 -0.314580 1.081722 1.110858 34 1 0 -1.737171 0.428345 1.954373 35 1 0 -0.160150 -2.176252 -1.667449 36 1 0 -1.814657 -2.712921 -1.309237 37 1 0 -0.435476 -3.525548 -0.548502 38 1 0 -1.012669 1.185785 -1.362868 39 1 0 -2.757373 0.038632 -2.531192 40 1 0 -5.983142 -1.278673 0.982405 41 1 0 -5.162866 -0.267724 -3.113749 42 1 0 -3.617378 2.117650 2.213084 43 1 0 3.102987 -1.306987 3.218107 44 1 0 -2.868087 4.390940 -1.197492 45 1 0 5.151999 -1.160482 2.200408 46 1 0 3.066713 0.083403 -1.342356 47 1 0 7.279825 -0.435126 1.214953 48 1 0 5.212761 0.804579 -2.349896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448088 0.000000 3 F 8.756413 4.676624 0.000000 4 O 4.598813 4.266424 6.292615 0.000000 5 N 5.073162 3.508682 6.082862 2.956867 0.000000 6 N 2.559970 5.326819 8.706033 3.094880 4.812367 7 N 5.959420 4.645313 6.400312 2.823964 1.353537 8 N 7.159096 4.715715 5.972662 4.771735 2.188074 9 N 9.348333 12.815708 15.747731 9.486885 11.062387 10 C 3.850549 2.891689 5.669500 1.406776 2.467359 11 C 2.834504 3.106517 6.372939 2.392282 3.830051 12 C 3.662479 2.941727 6.368316 2.406958 1.449620 13 C 5.014973 2.369951 4.133575 2.419587 2.855070 14 C 3.921430 4.113384 6.398502 2.824224 5.019438 15 C 1.744954 4.151898 7.839563 3.014107 4.312337 16 C 5.234744 1.352216 3.588369 3.734407 3.370473 17 C 6.251591 3.613618 3.610522 2.745879 3.611728 18 C 2.534350 6.248156 9.963432 4.362548 5.657400 19 C 6.543416 2.333214 2.343797 4.864662 4.395674 20 C 7.400647 4.108192 2.353818 4.133850 4.585086 21 C 5.943065 3.578690 5.810448 4.188343 1.340463 22 C 1.715557 6.007563 10.147788 5.110341 5.868270 23 C 7.498502 3.587444 1.341143 4.989445 4.889335 24 C 3.981692 7.623378 11.116047 5.148773 6.608971 25 C 7.097061 5.190773 6.299590 4.031810 2.089350 26 C 4.705539 8.724678 12.423103 6.529650 7.787778 27 C 4.969326 8.023421 11.039717 4.837298 6.616400 28 C 6.079579 9.993133 13.521663 7.445757 8.794531 29 C 6.287565 9.384597 12.256418 6.009208 7.772088 30 C 6.759694 10.290197 13.446909 7.223173 8.788314 31 C 8.190752 11.683167 14.707323 8.451673 10.026859 32 H 2.775351 2.359300 6.081352 3.304585 4.076005 33 H 3.333144 3.904994 7.418907 2.568561 2.075202 34 H 3.346403 2.318472 6.386104 3.352816 2.059622 35 H 4.388462 4.964847 6.944287 2.534662 5.202359 36 H 4.788049 3.922277 5.467398 3.117002 5.151227 37 H 3.828571 4.627328 7.092860 3.850458 5.928645 38 H 5.211580 4.584819 6.350593 0.972469 2.488258 39 H 6.458551 4.491720 4.493313 2.328508 3.845746 40 H 6.949984 2.570435 2.608374 5.836208 5.086331 41 H 8.353489 5.191102 2.597630 4.752719 5.390224 42 H 5.824013 3.154565 5.821829 4.844758 2.128124 43 H 2.452317 6.816741 11.106595 6.149877 6.683742 44 H 8.042885 6.192827 6.754877 4.632567 3.130229 45 H 4.439077 8.714517 12.667770 7.039605 8.077243 46 H 4.898828 7.390822 10.111589 3.885167 5.902604 47 H 6.780036 10.858964 14.518204 8.492080 9.729024 48 H 7.108696 9.848677 12.366644 6.150505 8.035979 6 7 8 9 10 6 N 0.000000 7 N 5.130962 0.000000 8 N 6.981224 2.254669 0.000000 9 N 7.612531 10.700734 12.772739 0.000000 10 C 3.203984 2.980901 4.423096 10.335338 0.000000 11 C 2.491449 4.471261 5.864035 10.046047 1.558375 12 C 3.552843 2.430194 3.603193 10.356618 1.549001 13 C 4.652539 3.361994 4.201604 11.780696 1.536028 14 C 3.034139 5.406839 6.924724 10.126515 2.553768 15 C 1.297425 4.929404 6.487889 8.869630 2.547073 16 C 5.509897 4.206542 4.389300 12.886744 2.574274 17 C 5.475961 3.643051 4.506005 12.167055 2.548399 18 C 1.379278 6.027332 7.804048 6.864992 4.411576 19 C 6.842728 5.100467 4.858965 14.184750 3.864183 20 C 6.815476 4.633635 4.963524 13.523020 3.842654 21 C 6.050785 2.199988 1.323616 12.305835 3.533108 22 C 2.314092 6.501692 7.985941 7.766596 4.791590 23 C 7.380889 5.253263 5.108322 14.449355 4.328367 24 C 2.458213 6.739825 8.672165 5.389465 5.516669 25 C 6.441474 1.321875 1.355348 11.806368 4.084511 26 C 3.736600 7.971775 9.819924 4.831959 6.818573 27 C 2.840712 6.468232 8.574054 4.832234 5.549036 28 C 4.874243 8.819434 10.747458 3.509592 7.912101 29 C 4.223515 7.482004 9.617832 3.509602 6.843128 30 C 5.069719 8.601991 10.656230 2.595174 7.923665 31 C 6.470848 9.733319 11.803340 1.159983 9.245210 32 H 3.327871 4.961260 5.978465 10.939999 2.140875 33 H 2.965765 2.720188 4.199186 9.372128 2.164697 34 H 3.993062 3.305040 3.917066 11.001460 2.197812 35 H 2.808075 5.334196 7.108939 9.345630 2.829863 36 H 4.068328 5.512226 6.828538 11.090245 2.771236 37 H 3.274282 6.411458 7.882556 10.192189 3.500341 38 H 3.769589 1.991820 4.080929 9.653650 1.935016 39 H 5.247108 3.537680 4.821737 11.462844 2.713462 40 H 7.578282 5.923760 5.387637 15.028118 4.725725 41 H 7.554891 5.216470 5.563964 13.928397 4.711389 42 H 6.377292 3.227860 2.152811 12.902633 3.924328 43 H 3.356714 7.349780 8.733610 7.731703 5.807703 44 H 7.162375 2.101146 2.150423 12.004631 4.923491 45 H 4.092135 8.425405 10.126534 5.633890 7.125128 46 H 2.471181 5.657785 7.829498 5.649746 4.747716 47 H 5.837087 9.798392 11.666718 3.492535 8.899460 48 H 4.855637 7.569825 9.759943 3.492182 7.156823 11 12 13 14 15 11 C 0.000000 12 C 2.550147 0.000000 13 C 2.526913 2.528155 0.000000 14 C 1.532165 3.911046 3.075146 0.000000 15 C 1.507558 2.901242 3.871181 2.495382 0.000000 16 C 3.166755 3.088774 1.393930 3.836765 4.492366 17 C 3.567723 3.637830 1.394818 3.628937 4.913000 18 C 3.672881 4.413067 5.890533 4.293176 2.217759 19 C 4.447799 4.387967 2.448941 4.860031 5.832229 20 C 4.745302 4.797413 2.438496 4.689905 6.169061 21 C 4.829407 2.528323 3.454855 6.031850 5.414689 22 C 3.915531 4.551578 6.182274 4.770826 2.436337 23 C 5.075855 5.073004 2.792441 5.193381 6.529813 24 C 4.941061 5.525663 7.021529 5.352196 3.586035 25 C 5.612004 3.475147 4.081961 6.530382 6.171716 26 C 6.160728 6.702417 8.326482 6.590389 4.722983 27 C 5.225277 5.716147 7.010133 5.438535 4.126202 28 C 7.354420 7.816866 9.424304 7.675280 5.972841 29 C 6.586751 6.986294 8.278551 6.706683 5.510973 30 C 7.538362 7.941346 9.404361 7.726707 6.302971 31 C 8.919028 9.265169 10.706086 9.040536 7.720062 32 H 1.093376 2.820474 2.635795 2.149347 2.110244 33 H 2.842406 1.091649 3.462412 4.184509 2.624990 34 H 2.746940 1.088993 2.863228 4.225013 3.073722 35 H 2.167570 4.191784 3.540838 1.090529 2.755732 36 H 2.171130 4.245429 2.703838 1.092571 3.447581 37 H 2.163728 4.706254 4.017906 1.092474 2.726372 38 H 3.224452 2.423979 2.713725 3.780987 3.754442 39 H 3.755579 3.879363 2.130411 3.635270 4.939230 40 H 5.160523 5.068348 3.424297 5.640236 6.474920 41 H 5.626536 5.705209 3.422469 5.393128 7.024770 42 H 4.987886 2.864296 3.751237 6.271260 5.570360 43 H 4.950329 5.422109 7.181839 5.814052 3.495936 44 H 6.467077 4.458279 4.880055 7.253610 7.020894 45 H 6.339941 6.917744 8.607029 6.865849 4.846910 46 H 4.581696 5.072158 6.149779 4.721223 3.725901 47 H 8.290008 8.741095 10.415258 8.632366 6.866533 48 H 7.053496 7.387722 8.514716 7.059460 6.143945 16 17 18 19 20 16 C 0.000000 17 C 2.370082 0.000000 18 C 6.631236 6.796802 0.000000 19 C 1.383875 2.783056 7.992982 0.000000 20 C 2.756258 1.390738 8.135763 2.424633 0.000000 21 C 3.511876 4.143335 6.841041 4.230609 4.776140 22 C 6.656256 7.280755 1.367548 8.011848 8.551179 23 C 2.364911 2.384054 8.635689 1.385955 1.384944 24 C 7.901350 7.769752 1.475747 9.254752 9.142592 25 C 4.684984 4.169507 7.312339 5.295983 4.832284 26 C 9.124377 9.134077 2.510090 10.489762 10.501499 27 C 8.075343 7.529433 2.484121 9.381343 8.907253 28 C 10.313774 10.122732 3.780541 11.671739 11.502923 29 C 9.394103 8.694843 3.763751 10.681855 10.060963 30 C 10.436030 9.928048 4.269855 11.760477 11.305128 31 C 11.783783 11.147322 5.705023 13.093158 12.513876 32 H 2.751847 3.852414 4.310115 3.982330 4.822768 33 H 4.138533 4.471778 3.621300 5.461401 5.723769 34 H 2.924030 4.159578 4.701045 4.202745 5.157133 35 H 4.563099 3.834054 4.110014 5.584975 4.989961 36 H 3.373905 3.007503 5.356472 4.161093 3.856007 37 H 4.556277 4.632653 4.321388 5.524982 5.586343 38 H 3.997788 2.871928 4.912726 5.045661 4.186380 39 H 3.350856 1.082975 6.587241 3.865996 2.145373 40 H 2.151572 3.865439 8.648264 1.082438 3.409952 41 H 3.839298 2.163316 8.902087 3.399866 1.083111 42 H 3.412795 4.630134 7.093371 4.058453 5.143101 43 H 7.573601 8.317795 2.212489 8.918966 9.575411 44 H 5.569549 4.708620 8.037851 6.064139 5.262529 45 H 9.261952 9.535281 2.740512 10.628205 10.875742 46 H 7.299085 6.558983 2.673402 8.562666 7.928216 47 H 11.252766 11.157606 4.654809 12.618515 12.535615 48 H 9.719824 8.765624 4.630894 10.953530 10.099228 21 22 23 24 25 21 C 0.000000 22 C 6.889219 0.000000 23 C 4.790822 8.844928 0.000000 24 C 7.845993 2.538043 9.783671 0.000000 25 C 2.091439 7.716045 5.336124 8.017349 0.000000 26 C 8.968163 3.031140 11.090811 1.400542 9.216751 27 C 7.919691 3.764214 9.721959 1.400289 7.729875 28 C 9.999672 4.411455 12.189217 2.421729 10.036762 29 C 9.067635 4.947128 10.952179 2.422058 8.685346 30 C 10.045501 5.208283 12.127816 2.794292 9.796740 31 C 11.277906 6.619520 13.399388 4.229482 10.877758 32 H 4.832552 4.221158 4.847698 5.693971 5.970464 33 H 3.239352 3.841625 6.110272 4.620116 3.884665 34 H 2.644540 4.520716 5.146100 5.960256 4.136326 35 H 6.342405 4.880930 5.734416 4.918060 6.512411 36 H 6.018255 5.792028 4.337026 6.412906 6.494647 37 H 6.909854 4.657471 5.955684 5.392463 7.551182 38 H 3.703478 5.655207 5.087258 5.588905 3.183211 39 H 4.592223 7.261432 3.369122 7.389442 4.178944 40 H 4.721966 8.517288 2.161393 9.974594 6.027330 41 H 5.579935 9.420887 2.144244 9.811681 5.305073 42 H 1.080336 6.937951 4.872548 8.217410 3.150782 43 H 7.628461 1.079886 9.815236 2.943078 8.520745 44 H 3.135703 8.552756 5.899569 8.606953 1.080421 45 H 9.180598 2.743499 11.344680 2.162275 9.653931 46 H 7.233618 4.026598 8.807885 2.146590 6.925416 47 H 10.897691 5.074283 13.184648 3.404356 10.997004 48 H 9.337878 5.885598 11.093387 3.405004 8.718375 26 27 28 29 30 26 C 0.000000 27 C 2.413583 0.000000 28 C 1.385482 2.788354 0.000000 29 C 2.788716 1.385935 2.426162 0.000000 30 C 2.408174 2.407872 1.399919 1.399310 0.000000 31 C 3.720038 3.720299 2.454043 2.454125 1.435191 32 H 6.804387 6.148817 8.074129 7.527339 8.391060 33 H 5.756650 4.835971 6.832416 6.074154 6.969342 34 H 7.023816 6.368843 8.231848 7.678777 8.521163 35 H 6.214525 4.758067 7.165181 5.939005 7.047754 36 H 7.671664 6.419742 8.740121 7.658569 8.735628 37 H 6.495060 5.649275 7.608488 6.896207 7.784654 38 H 6.946470 5.181175 7.788678 6.257438 7.490439 39 H 8.782348 6.970957 9.663196 8.043672 9.336044 40 H 11.151570 10.208805 12.382313 11.536605 12.559801 41 H 11.193555 9.448598 12.122114 10.523612 11.818659 42 H 9.271464 8.456699 10.385132 9.662277 10.563421 43 H 2.928653 4.300704 4.257579 5.301351 5.283609 44 H 9.809997 8.169098 10.522686 9.005569 10.155967 45 H 1.084263 3.402118 2.131602 3.872819 3.385048 46 H 3.392229 1.083445 3.871746 2.146004 3.393283 47 H 2.146681 3.872309 1.083971 3.408156 2.157657 48 H 3.872781 2.147691 3.408124 1.084073 2.156826 31 32 33 34 35 31 C 0.000000 32 H 9.797711 0.000000 33 H 8.283950 3.311070 0.000000 34 H 9.885652 2.593755 1.778252 0.000000 35 H 8.296914 3.058429 4.284534 4.731650 0.000000 36 H 10.023136 2.492547 4.744091 4.530420 1.775873 37 H 9.103304 2.474332 4.898471 4.857165 1.774387 38 H 8.657626 4.034996 2.572446 3.478895 3.481788 39 H 10.486316 4.308483 4.507748 4.616598 3.520984 40 H 13.919223 4.512067 6.141706 4.678344 6.460232 41 H 12.963770 5.798967 6.570706 6.156766 5.546298 42 H 11.844056 4.756481 3.632702 2.540839 6.741555 43 H 6.623587 5.156384 4.671851 5.294858 5.939053 44 H 11.141846 6.907501 4.774914 5.188004 7.119114 45 H 4.583584 6.829408 6.008168 7.074289 6.649138 46 H 4.597297 5.588903 4.295119 5.836498 3.952768 47 H 2.675959 8.948191 7.745105 9.088373 8.166578 48 H 2.675779 8.059156 6.527260 8.183510 6.182173 36 37 38 39 40 36 H 0.000000 37 H 1.772349 0.000000 38 H 3.980699 4.815911 0.000000 39 H 3.154826 4.693148 2.392684 0.000000 40 H 4.968395 6.178083 6.023243 4.948357 0.000000 41 H 4.521698 6.288253 4.733118 2.493917 4.298063 42 H 6.244274 7.042481 4.521097 5.250722 4.318150 43 H 6.830572 5.624062 6.643633 8.319191 9.357184 44 H 7.182412 8.307200 3.707148 4.553417 6.826422 45 H 7.953739 6.661074 7.497002 9.294303 11.202181 46 H 5.625682 5.091175 4.225757 5.944352 9.442438 47 H 9.709248 8.496255 8.833910 10.723964 13.291799 48 H 7.927193 7.341498 6.314707 8.008907 11.865597 41 42 43 44 45 41 H 0.000000 42 H 6.037690 0.000000 43 H 10.464071 7.609304 0.000000 44 H 5.535450 4.166691 9.360428 0.000000 45 H 11.637599 9.362066 2.292515 10.328881 0.000000 46 H 8.425384 7.839413 4.767842 7.334693 4.294979 47 H 13.175213 11.236635 4.713676 11.493081 2.454569 48 H 10.458821 10.025782 6.317635 8.915724 4.956856 46 47 48 46 H 0.000000 47 H 4.955705 0.000000 48 H 2.478054 4.303227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834133 0.0626978 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8873500435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8452321012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000007 0.000103 -0.000088 Rot= 1.000000 0.000004 -0.000005 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1332 231. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99622150 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010356 -0.000000734 0.000032907 2 9 0.000008683 0.000003495 -0.000009337 3 9 0.000006431 -0.000001297 -0.000000972 4 8 0.000015355 -0.000029168 -0.000009706 5 7 -0.000017993 -0.000036564 -0.000071030 6 7 0.000007921 0.000003855 -0.000045770 7 7 0.000019587 -0.000000304 0.000041379 8 7 -0.000076787 0.000042105 0.000012679 9 7 0.000045582 0.000008452 -0.000007451 10 6 0.000021422 0.000026040 -0.000029651 11 6 -0.000008411 -0.000018579 0.000015103 12 6 0.000014122 -0.000012380 0.000027860 13 6 0.000000167 -0.000008113 0.000052539 14 6 -0.000000897 0.000004669 0.000008212 15 6 -0.000006365 0.000008689 -0.000021521 16 6 -0.000003754 0.000005611 -0.000017972 17 6 -0.000013992 -0.000006925 -0.000017112 18 6 0.000002925 -0.000012246 0.000002962 19 6 0.000015378 -0.000005238 0.000015685 20 6 0.000016680 0.000013617 -0.000007614 21 6 0.000040302 0.000059203 0.000006092 22 6 -0.000017862 -0.000002826 -0.000006509 23 6 -0.000023194 0.000003738 0.000004119 24 6 -0.000015204 0.000019618 0.000006225 25 6 0.000006455 -0.000037454 0.000036490 26 6 -0.000001411 -0.000027425 0.000024617 27 6 0.000003491 0.000001653 0.000003576 28 6 0.000040200 0.000007175 0.000002551 29 6 -0.000012742 0.000017720 -0.000037785 30 6 0.000010864 -0.000010421 0.000021186 31 6 -0.000071931 -0.000005872 0.000001745 32 1 -0.000004180 0.000012889 -0.000014653 33 1 -0.000004736 -0.000005389 0.000011245 34 1 0.000000292 -0.000010051 0.000005527 35 1 0.000004045 0.000002670 -0.000014001 36 1 0.000006461 0.000002743 0.000000902 37 1 -0.000002002 0.000003438 -0.000000360 38 1 -0.000003913 0.000005315 0.000004103 39 1 -0.000011559 0.000000785 -0.000002326 40 1 -0.000002396 -0.000000816 0.000000656 41 1 -0.000000263 0.000003579 -0.000002580 42 1 0.000007670 -0.000013674 -0.000010426 43 1 -0.000000665 -0.000005455 -0.000001090 44 1 0.000000967 -0.000004760 0.000010645 45 1 0.000001100 -0.000000078 -0.000018753 46 1 0.000003190 0.000003436 -0.000002486 47 1 -0.000006010 -0.000003793 -0.000002887 48 1 -0.000003380 -0.000000929 0.000002984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076787 RMS 0.000019646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066407 RMS 0.000012526 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.90D-07 DEPred=-5.92D-07 R= 8.28D-01 Trust test= 8.28D-01 RLast= 4.36D-03 DXMaxT set to 1.26D-01 ITU= 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00289 0.00378 0.00528 0.00677 0.00746 Eigenvalues --- 0.00933 0.01073 0.01248 0.01489 0.01563 Eigenvalues --- 0.01613 0.01713 0.01770 0.01815 0.02004 Eigenvalues --- 0.02089 0.02105 0.02154 0.02159 0.02176 Eigenvalues --- 0.02189 0.02192 0.02204 0.02211 0.02215 Eigenvalues --- 0.02219 0.02245 0.02252 0.02277 0.02281 Eigenvalues --- 0.02291 0.02406 0.02443 0.02500 0.02548 Eigenvalues --- 0.02640 0.02657 0.03781 0.04899 0.05011 Eigenvalues --- 0.05417 0.05610 0.05679 0.05719 0.05984 Eigenvalues --- 0.06695 0.07402 0.08309 0.09233 0.12706 Eigenvalues --- 0.14673 0.15884 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16025 0.16052 0.16065 0.16146 0.16965 Eigenvalues --- 0.17476 0.19118 0.19880 0.21980 0.22312 Eigenvalues --- 0.22463 0.22751 0.23216 0.23541 0.24050 Eigenvalues --- 0.24087 0.24445 0.24895 0.24939 0.24999 Eigenvalues --- 0.25025 0.25106 0.25346 0.25867 0.26627 Eigenvalues --- 0.27469 0.28170 0.28500 0.29000 0.29487 Eigenvalues --- 0.30756 0.31634 0.32716 0.34036 0.34493 Eigenvalues --- 0.34525 0.34594 0.34612 0.34959 0.35193 Eigenvalues --- 0.35338 0.35483 0.35490 0.35559 0.35611 Eigenvalues --- 0.35640 0.35702 0.35747 0.35951 0.36042 Eigenvalues --- 0.36688 0.38988 0.40255 0.41955 0.42546 Eigenvalues --- 0.43096 0.43316 0.44601 0.45943 0.46221 Eigenvalues --- 0.46739 0.46977 0.47377 0.47665 0.47707 Eigenvalues --- 0.47921 0.48201 0.48660 0.49550 0.52431 Eigenvalues --- 0.53123 0.53283 0.54903 0.56305 0.60819 Eigenvalues --- 0.61756 0.65495 1.28612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.88729773D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23026 0.03635 0.12476 -0.20519 -0.13003 RFO-DIIS coefs: -0.07598 0.01928 -0.00016 0.00070 Iteration 1 RMS(Cart)= 0.00149323 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29749 0.00003 -0.00008 0.00007 -0.00001 3.29747 R2 3.24193 -0.00002 0.00014 -0.00013 0.00001 3.24195 R3 2.55532 -0.00001 0.00002 -0.00004 -0.00002 2.55530 R4 2.53439 -0.00001 -0.00007 0.00005 -0.00002 2.53437 R5 2.65842 0.00000 0.00003 -0.00001 0.00002 2.65844 R6 1.83770 0.00000 0.00003 -0.00001 0.00002 1.83773 R7 2.55781 -0.00005 0.00014 -0.00018 -0.00004 2.55777 R8 2.73938 0.00002 -0.00002 0.00005 0.00003 2.73941 R9 2.53311 0.00002 -0.00004 0.00005 0.00001 2.53312 R10 2.45178 0.00002 -0.00005 0.00007 0.00002 2.45180 R11 2.60646 0.00001 -0.00008 0.00005 -0.00003 2.60643 R12 2.49798 0.00001 -0.00001 0.00002 0.00002 2.49800 R13 2.50127 0.00001 -0.00002 0.00001 -0.00001 2.50126 R14 2.56124 0.00001 -0.00009 0.00006 -0.00003 2.56121 R15 2.19205 0.00004 -0.00005 0.00006 0.00001 2.19206 R16 2.94490 -0.00002 0.00015 -0.00018 -0.00002 2.94488 R17 2.92719 0.00002 -0.00001 0.00005 0.00004 2.92723 R18 2.90267 0.00000 -0.00006 0.00010 0.00004 2.90272 R19 2.89537 -0.00001 0.00006 -0.00004 0.00002 2.89539 R20 2.84887 -0.00002 0.00007 -0.00008 -0.00001 2.84887 R21 2.06618 -0.00001 0.00006 -0.00008 -0.00001 2.06617 R22 2.06292 -0.00000 0.00001 -0.00001 -0.00000 2.06292 R23 2.05790 0.00001 0.00001 -0.00001 -0.00000 2.05790 R24 2.63415 -0.00002 0.00002 0.00001 0.00002 2.63417 R25 2.63582 0.00003 -0.00008 0.00008 -0.00001 2.63582 R26 2.06080 0.00001 -0.00005 0.00006 0.00000 2.06081 R27 2.06466 -0.00001 0.00002 -0.00003 -0.00001 2.06465 R28 2.06448 -0.00000 0.00000 -0.00001 -0.00001 2.06447 R29 2.61515 -0.00001 -0.00003 -0.00000 -0.00004 2.61511 R30 2.62811 -0.00001 0.00004 -0.00002 0.00002 2.62813 R31 2.04653 -0.00001 0.00001 -0.00001 -0.00000 2.04652 R32 2.58429 0.00000 -0.00001 0.00002 0.00001 2.58430 R33 2.78876 -0.00001 0.00003 -0.00002 0.00001 2.78877 R34 2.61908 0.00001 0.00004 0.00000 0.00005 2.61912 R35 2.04551 0.00000 -0.00000 0.00001 0.00001 2.04552 R36 2.61717 0.00002 -0.00005 0.00004 -0.00001 2.61716 R37 2.04678 0.00000 -0.00000 0.00001 0.00001 2.04679 R38 2.04154 -0.00001 0.00004 -0.00005 -0.00001 2.04153 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00002 -0.00007 0.00008 0.00001 2.64665 R41 2.64616 0.00001 0.00001 0.00003 0.00004 2.64620 R42 2.04170 -0.00001 0.00003 -0.00004 -0.00001 2.04169 R43 2.61818 0.00002 -0.00005 0.00004 -0.00001 2.61817 R44 2.04896 -0.00002 0.00007 -0.00007 -0.00001 2.04895 R45 2.61904 -0.00001 -0.00001 -0.00002 -0.00002 2.61901 R46 2.04741 -0.00000 0.00001 -0.00002 -0.00001 2.04741 R47 2.64546 0.00001 0.00000 0.00003 0.00003 2.64550 R48 2.04841 -0.00001 0.00003 -0.00002 0.00000 2.04841 R49 2.64431 0.00002 -0.00004 0.00006 0.00002 2.64433 R50 2.04860 -0.00000 0.00003 -0.00002 0.00001 2.04861 R51 2.71212 -0.00002 0.00005 -0.00008 -0.00003 2.71209 A1 1.56207 -0.00001 0.00006 -0.00007 -0.00001 1.56206 A2 1.87501 -0.00001 0.00008 -0.00020 -0.00012 1.87489 A3 2.09742 0.00002 0.00015 -0.00000 0.00014 2.09756 A4 1.91106 -0.00001 -0.00006 0.00005 -0.00002 1.91105 A5 2.26762 -0.00001 -0.00001 0.00000 -0.00001 2.26761 A6 1.95236 -0.00003 0.00012 -0.00017 -0.00004 1.95232 A7 1.79224 -0.00001 0.00026 -0.00029 -0.00003 1.79222 A8 1.79142 -0.00007 0.00044 -0.00051 -0.00007 1.79135 A9 1.87551 -0.00001 0.00020 -0.00021 -0.00000 1.87551 A10 1.90147 0.00003 -0.00001 0.00013 0.00012 1.90159 A11 1.92921 0.00001 0.00007 0.00006 0.00013 1.92934 A12 1.92518 -0.00002 0.00015 -0.00025 -0.00011 1.92507 A13 1.91098 0.00000 -0.00018 0.00007 -0.00011 1.91087 A14 1.92103 -0.00001 -0.00022 0.00019 -0.00003 1.92100 A15 1.94503 0.00002 -0.00008 0.00011 0.00003 1.94505 A16 1.96078 -0.00001 0.00016 -0.00019 -0.00002 1.96076 A17 1.85617 -0.00001 0.00001 -0.00009 -0.00007 1.85609 A18 1.92601 -0.00000 0.00007 -0.00004 0.00003 1.92604 A19 1.89796 -0.00000 -0.00003 0.00007 0.00004 1.89800 A20 1.87419 0.00001 -0.00015 0.00015 -0.00000 1.87419 A21 1.93199 0.00003 0.00005 0.00004 0.00009 1.93208 A22 1.89672 -0.00000 0.00014 -0.00003 0.00011 1.89683 A23 1.87800 -0.00001 -0.00015 0.00004 -0.00011 1.87789 A24 1.90046 -0.00000 -0.00003 0.00006 0.00003 1.90049 A25 1.94878 -0.00001 -0.00008 -0.00001 -0.00009 1.94870 A26 1.90709 0.00000 0.00009 -0.00011 -0.00003 1.90706 A27 2.14458 -0.00002 -0.00023 0.00013 -0.00010 2.14448 A28 2.10710 0.00003 0.00014 -0.00005 0.00009 2.10719 A29 2.03149 -0.00001 0.00008 -0.00008 0.00001 2.03150 A30 1.92580 0.00001 -0.00019 0.00019 -0.00000 1.92580 A31 1.92861 -0.00000 0.00002 -0.00003 -0.00002 1.92859 A32 1.91850 -0.00001 0.00007 -0.00009 -0.00002 1.91847 A33 1.90016 -0.00000 0.00005 -0.00004 0.00001 1.90018 A34 1.89795 0.00000 0.00003 -0.00001 0.00003 1.89798 A35 1.89215 0.00000 0.00003 -0.00003 0.00000 1.89216 A36 1.98572 0.00002 -0.00008 0.00011 0.00003 1.98575 A37 2.11342 -0.00002 0.00011 -0.00011 -0.00000 2.11342 A38 2.18401 0.00000 -0.00003 -0.00000 -0.00003 2.18398 A39 2.08226 -0.00002 -0.00004 0.00001 -0.00002 2.08224 A40 2.04239 0.00001 0.00011 -0.00008 0.00003 2.04242 A41 2.15852 0.00001 -0.00008 0.00007 -0.00001 2.15851 A42 2.13255 0.00000 -0.00004 0.00004 0.00000 2.13256 A43 2.06023 0.00001 -0.00007 0.00008 0.00001 2.06024 A44 2.09038 -0.00001 0.00011 -0.00012 -0.00001 2.09036 A45 2.00366 0.00001 0.00000 0.00004 0.00004 2.00370 A46 2.07384 -0.00000 0.00003 0.00001 0.00004 2.07388 A47 2.20561 -0.00001 -0.00003 -0.00005 -0.00008 2.20553 A48 2.04652 -0.00000 0.00004 -0.00003 0.00001 2.04653 A49 2.11164 0.00000 0.00003 0.00000 0.00003 2.11167 A50 2.12502 0.00000 -0.00007 0.00003 -0.00004 2.12498 A51 2.06626 -0.00000 0.00001 -0.00002 -0.00001 2.06626 A52 2.12001 -0.00000 0.00003 -0.00003 0.00001 2.12002 A53 2.09691 0.00000 -0.00005 0.00005 0.00000 2.09691 A54 1.92743 0.00004 -0.00021 0.00027 0.00006 1.92749 A55 2.14162 -0.00003 0.00019 -0.00021 -0.00002 2.14160 A56 2.21411 -0.00001 0.00003 -0.00006 -0.00003 2.21408 A57 1.92095 0.00001 -0.00010 0.00008 -0.00002 1.92093 A58 2.11067 -0.00001 0.00018 -0.00011 0.00007 2.11073 A59 2.25148 -0.00000 -0.00009 0.00004 -0.00005 2.25143 A60 2.06821 0.00001 -0.00003 0.00002 -0.00002 2.06820 A61 2.08396 -0.00000 0.00005 -0.00003 0.00002 2.08397 A62 2.13101 -0.00000 -0.00002 0.00001 -0.00000 2.13101 A63 2.12096 0.00000 -0.00003 -0.00001 -0.00005 2.12091 A64 2.08485 -0.00001 -0.00001 -0.00000 -0.00001 2.08485 A65 2.07737 0.00001 0.00004 0.00001 0.00005 2.07742 A66 2.00248 0.00004 -0.00042 0.00049 0.00007 2.00254 A67 2.12374 -0.00002 0.00020 -0.00026 -0.00006 2.12368 A68 2.15695 -0.00002 0.00023 -0.00023 -0.00001 2.15695 A69 2.10732 -0.00001 -0.00002 -0.00001 -0.00003 2.10729 A70 2.10192 0.00000 -0.00007 0.00005 -0.00002 2.10189 A71 2.07388 0.00000 0.00009 -0.00004 0.00005 2.07393 A72 2.10754 0.00001 -0.00008 0.00006 -0.00002 2.10752 A73 2.07775 0.00000 -0.00007 0.00007 0.00000 2.07775 A74 2.09789 -0.00001 0.00015 -0.00013 0.00002 2.09791 A75 2.08857 -0.00001 0.00006 -0.00008 -0.00002 2.08855 A76 2.09896 0.00000 0.00005 -0.00004 0.00002 2.09898 A77 2.09563 0.00001 -0.00011 0.00012 0.00001 2.09564 A78 2.08834 -0.00001 0.00010 -0.00012 -0.00003 2.08831 A79 2.09982 0.00000 0.00000 0.00000 0.00001 2.09982 A80 2.09503 0.00001 -0.00010 0.00012 0.00002 2.09505 A81 2.09720 0.00002 -0.00010 0.00014 0.00005 2.09725 A82 2.09256 -0.00001 0.00003 -0.00006 -0.00003 2.09253 A83 2.09342 -0.00001 0.00007 -0.00008 -0.00002 2.09340 A84 3.14196 -0.00003 0.00013 -0.00050 -0.00037 3.14158 A85 3.14097 0.00000 -0.00002 0.00017 0.00015 3.14111 D1 0.00694 -0.00000 0.00001 -0.00017 -0.00015 0.00678 D2 3.13899 -0.00000 -0.00002 -0.00011 -0.00013 3.13886 D3 -0.00532 0.00000 0.00017 -0.00003 0.00014 -0.00518 D4 3.12293 0.00000 -0.00007 0.00002 -0.00005 3.12288 D5 -2.84291 0.00001 -0.00126 0.00032 -0.00094 -2.84386 D6 -0.75708 -0.00001 -0.00097 -0.00003 -0.00100 -0.75809 D7 1.35587 0.00000 -0.00121 0.00033 -0.00088 1.35499 D8 3.03641 -0.00000 0.00052 -0.00001 0.00052 3.03692 D9 0.01018 -0.00001 -0.00007 -0.00041 -0.00049 0.00969 D10 -1.02811 -0.00001 0.00085 -0.00046 0.00039 -1.02772 D11 1.05817 -0.00000 0.00093 -0.00038 0.00055 1.05872 D12 3.12127 -0.00001 0.00102 -0.00051 0.00051 3.12179 D13 1.97151 0.00000 0.00158 0.00004 0.00162 1.97313 D14 -2.22539 0.00001 0.00166 0.00012 0.00178 -2.22361 D15 -0.16229 0.00001 0.00175 -0.00000 0.00175 -0.16054 D16 -0.01643 0.00002 0.00010 0.00048 0.00058 -0.01585 D17 3.13231 0.00000 -0.00003 0.00012 0.00009 3.13241 D18 -3.02789 0.00000 -0.00059 0.00002 -0.00056 -3.02845 D19 0.12085 -0.00002 -0.00071 -0.00034 -0.00105 0.11980 D20 -0.00644 0.00000 -0.00020 0.00032 0.00012 -0.00633 D21 -3.13804 0.00000 -0.00016 0.00025 0.00009 -3.13795 D22 0.00222 0.00000 0.00034 -0.00035 -0.00000 0.00221 D23 -3.12682 0.00000 0.00020 -0.00009 0.00011 -3.12671 D24 -0.00093 0.00001 0.00003 0.00022 0.00025 -0.00067 D25 3.13535 0.00001 0.00004 0.00018 0.00023 3.13558 D26 0.01467 -0.00001 -0.00007 -0.00032 -0.00039 0.01428 D27 -3.13444 0.00000 0.00006 0.00005 0.00012 -3.13432 D28 -0.00850 0.00000 0.00003 0.00005 0.00008 -0.00842 D29 3.13852 0.00000 0.00001 0.00010 0.00011 3.13863 D30 -0.92200 0.00001 0.00036 0.00006 0.00043 -0.92157 D31 1.24973 0.00001 0.00052 -0.00005 0.00047 1.25020 D32 -2.98779 0.00000 0.00043 -0.00002 0.00041 -2.98738 D33 -2.99263 -0.00001 0.00017 0.00017 0.00034 -2.99229 D34 -0.82090 -0.00001 0.00033 0.00005 0.00039 -0.82052 D35 1.22477 -0.00001 0.00024 0.00008 0.00032 1.22509 D36 1.17401 0.00001 0.00047 0.00005 0.00052 1.17453 D37 -2.93744 0.00001 0.00062 -0.00006 0.00056 -2.93688 D38 -0.89177 0.00001 0.00053 -0.00003 0.00050 -0.89127 D39 1.22981 0.00001 0.00008 0.00020 0.00028 1.23009 D40 -0.85423 0.00000 -0.00010 0.00017 0.00008 -0.85415 D41 -2.96151 0.00001 -0.00013 0.00028 0.00014 -2.96136 D42 -2.99868 0.00001 0.00041 -0.00012 0.00029 -2.99839 D43 1.20047 -0.00000 0.00023 -0.00015 0.00008 1.20055 D44 -0.90681 0.00001 0.00019 -0.00004 0.00015 -0.90666 D45 -0.88813 -0.00001 0.00014 -0.00008 0.00006 -0.88807 D46 -2.97217 -0.00002 -0.00004 -0.00011 -0.00015 -2.97231 D47 1.20374 -0.00001 -0.00007 -0.00000 -0.00008 1.20366 D48 -3.07233 -0.00001 0.00048 -0.00020 0.00028 -3.07205 D49 0.06246 -0.00001 0.00041 -0.00006 0.00034 0.06281 D50 1.14800 -0.00000 0.00030 -0.00002 0.00028 1.14828 D51 -2.00039 -0.00000 0.00023 0.00011 0.00034 -2.00005 D52 -0.97104 0.00003 0.00037 0.00013 0.00050 -0.97054 D53 2.16375 0.00003 0.00030 0.00027 0.00056 2.16431 D54 1.11853 -0.00000 0.00047 -0.00019 0.00028 1.11881 D55 -0.98384 -0.00000 0.00053 -0.00025 0.00028 -0.98356 D56 -3.07154 -0.00000 0.00043 -0.00013 0.00030 -3.07124 D57 -1.07262 0.00000 0.00026 0.00000 0.00027 -1.07235 D58 3.10819 0.00000 0.00032 -0.00005 0.00027 3.10846 D59 1.02050 0.00001 0.00022 0.00006 0.00029 1.02078 D60 -3.12410 -0.00000 0.00043 -0.00020 0.00023 -3.12387 D61 1.05671 -0.00000 0.00048 -0.00025 0.00023 1.05694 D62 -1.03099 -0.00000 0.00039 -0.00014 0.00025 -1.03074 D63 1.92889 -0.00001 0.00025 0.00007 0.00031 1.92920 D64 -1.22338 -0.00001 0.00020 0.00014 0.00034 -1.22304 D65 -2.17209 0.00000 0.00032 0.00004 0.00035 -2.17174 D66 0.95882 0.00000 0.00028 0.00011 0.00038 0.95920 D67 -0.10601 0.00001 0.00023 0.00018 0.00042 -0.10559 D68 3.02491 0.00001 0.00019 0.00025 0.00045 3.02535 D69 -0.00471 0.00000 -0.00016 0.00008 -0.00007 -0.00478 D70 3.13060 0.00000 -0.00008 0.00007 -0.00001 3.13060 D71 -3.13977 0.00000 -0.00009 -0.00004 -0.00013 -3.13991 D72 -0.00446 0.00000 -0.00001 -0.00005 -0.00006 -0.00453 D73 -3.13254 -0.00000 -0.00000 0.00002 0.00002 -3.13252 D74 0.01652 0.00000 0.00008 -0.00007 0.00001 0.01653 D75 0.00268 0.00000 -0.00007 0.00015 0.00007 0.00275 D76 -3.13145 0.00000 0.00001 0.00006 0.00007 -3.13138 D77 3.13831 -0.00000 0.00013 -0.00005 0.00007 3.13838 D78 -0.00175 -0.00000 0.00009 -0.00003 0.00005 -0.00169 D79 0.00286 -0.00000 0.00005 -0.00004 0.00001 0.00287 D80 -3.13719 -0.00000 0.00001 -0.00002 -0.00001 -3.13721 D81 0.00052 -0.00000 0.00011 -0.00014 -0.00002 0.00050 D82 -3.14080 0.00000 -0.00003 0.00003 -0.00000 -3.14081 D83 3.13452 -0.00000 0.00003 -0.00005 -0.00002 3.13450 D84 -0.00680 0.00000 -0.00011 0.00011 -0.00000 -0.00680 D85 0.00301 -0.00000 -0.00032 0.00021 -0.00011 0.00290 D86 -3.12385 0.00000 -0.00006 0.00016 0.00010 -3.12375 D87 3.13095 -0.00000 -0.00017 -0.00006 -0.00023 3.13071 D88 0.00409 -0.00000 0.00009 -0.00012 -0.00003 0.00406 D89 -2.93301 0.00001 0.00114 0.00051 0.00165 -2.93136 D90 0.21040 0.00001 0.00143 0.00017 0.00159 0.21199 D91 0.22274 0.00001 0.00098 0.00079 0.00177 0.22451 D92 -2.91704 0.00001 0.00127 0.00045 0.00172 -2.91532 D93 -3.14115 -0.00000 0.00012 -0.00016 -0.00004 -3.14119 D94 0.00066 0.00000 -0.00001 0.00006 0.00005 0.00071 D95 -0.00111 -0.00000 0.00016 -0.00018 -0.00002 -0.00113 D96 3.14071 -0.00000 0.00003 0.00004 0.00007 3.14077 D97 3.13954 0.00000 -0.00020 0.00025 0.00005 3.13959 D98 -0.00228 0.00000 -0.00007 0.00003 -0.00004 -0.00232 D99 -0.00232 0.00000 -0.00006 0.00009 0.00003 -0.00229 D100 3.13905 -0.00000 0.00007 -0.00013 -0.00006 3.13899 D101 -3.13078 -0.00000 0.00030 -0.00023 0.00007 -3.13071 D102 0.02359 -0.00000 0.00034 -0.00020 0.00014 0.02373 D103 0.00901 0.00000 0.00001 0.00011 0.00012 0.00913 D104 -3.11981 0.00000 0.00005 0.00014 0.00019 -3.11962 D105 3.13288 0.00000 -0.00030 0.00025 -0.00005 3.13283 D106 -0.00613 0.00000 -0.00030 0.00026 -0.00004 -0.00617 D107 -0.00694 -0.00000 -0.00002 -0.00008 -0.00010 -0.00704 D108 3.13723 -0.00000 -0.00002 -0.00007 -0.00009 3.13714 D109 -0.00503 -0.00000 0.00003 -0.00008 -0.00006 -0.00508 D110 -3.14018 0.00000 -0.00002 0.00003 0.00000 -3.14018 D111 3.12399 -0.00000 -0.00001 -0.00012 -0.00013 3.12386 D112 -0.01116 -0.00000 -0.00006 -0.00001 -0.00007 -0.01123 D113 0.00094 0.00000 -0.00001 0.00003 0.00002 0.00096 D114 -3.13858 -0.00000 0.00008 -0.00005 0.00003 -3.13855 D115 3.13992 0.00000 -0.00001 0.00002 0.00001 3.13993 D116 0.00040 -0.00000 0.00008 -0.00006 0.00002 0.00042 D117 -0.00111 0.00000 -0.00006 0.00003 -0.00003 -0.00114 D118 -3.13997 0.00000 -0.00013 0.00011 -0.00002 -3.13999 D119 3.13406 -0.00000 -0.00001 -0.00008 -0.00009 3.13397 D120 -0.00480 -0.00000 -0.00007 -0.00000 -0.00008 -0.00488 D121 0.00314 0.00000 0.00005 -0.00000 0.00005 0.00319 D122 -3.14118 -0.00000 0.00012 -0.00008 0.00004 -3.14115 D123 -3.14051 0.00000 -0.00004 0.00008 0.00004 -3.14048 D124 -0.00165 0.00000 0.00003 -0.00000 0.00003 -0.00163 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007903 0.000006 NO RMS Displacement 0.001493 0.000004 NO Predicted change in Energy=-1.737763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763322 -1.700762 2.595881 2 9 0 -3.549473 -1.002756 1.765582 3 9 0 -6.991699 -0.956038 -1.399808 4 8 0 -0.814628 0.238021 -1.264718 5 7 0 -2.120193 2.018998 0.702285 6 7 0 1.556107 -1.052438 0.249658 7 7 0 -1.849912 2.726350 -0.419588 8 7 0 -3.660611 3.571104 0.625154 9 7 0 8.634107 0.987882 -1.671492 10 6 0 -1.514239 -0.221878 -0.134194 11 6 0 -0.878433 -1.580431 0.288389 12 6 0 -1.367995 0.817364 1.005134 13 6 0 -2.998715 -0.432695 -0.467868 14 6 0 -0.818504 -2.560705 -0.887634 15 6 0 0.489745 -1.408024 0.897557 16 6 0 -3.942898 -0.807344 0.486718 17 6 0 -3.470887 -0.245423 -1.766902 18 6 0 2.659349 -0.984034 1.074608 19 6 0 -5.285936 -0.989551 0.207249 20 6 0 -4.810034 -0.417571 -2.100407 21 6 0 -3.205263 2.528748 1.301985 22 6 0 2.417808 -1.300106 2.383025 23 6 0 -5.695224 -0.786708 -1.101291 24 6 0 3.954549 -0.574247 0.498087 25 6 0 -2.800832 3.644570 -0.419984 26 6 0 5.151997 -0.721418 1.209420 27 6 0 3.991949 -0.023146 -0.788673 28 6 0 6.357526 -0.319372 0.657511 29 6 0 5.192128 0.380403 -1.352143 30 6 0 6.380553 0.234690 -0.627910 31 6 0 7.626840 0.650995 -1.205134 32 1 0 -1.529761 -1.997908 1.061007 33 1 0 -0.313950 1.081628 1.109303 34 1 0 -1.736381 0.428602 1.953322 35 1 0 -0.159836 -2.177205 -1.667597 36 1 0 -1.814622 -2.713261 -1.309740 37 1 0 -0.435943 -3.526123 -0.548361 38 1 0 -1.013336 1.184699 -1.364919 39 1 0 -2.758188 0.036628 -2.531976 40 1 0 -5.982795 -1.277294 0.983956 41 1 0 -5.163977 -0.269727 -3.113326 42 1 0 -3.614685 2.119237 2.214007 43 1 0 3.102620 -1.307331 3.217971 44 1 0 -2.868633 4.390820 -1.198323 45 1 0 5.151922 -1.164092 2.199196 46 1 0 3.066311 0.086987 -1.340859 47 1 0 7.279898 -0.438080 1.214408 48 1 0 5.212455 0.808760 -2.347794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447112 0.000000 3 F 8.755597 4.676622 0.000000 4 O 4.599243 4.266336 6.292871 0.000000 5 N 5.073162 3.507768 6.082861 2.957276 0.000000 6 N 2.559999 5.326109 8.706033 3.094997 4.811837 7 N 5.959979 4.644319 6.399905 2.824506 1.353513 8 N 7.158737 4.715201 5.974247 4.772910 2.188120 9 N 9.348184 12.814669 15.748601 9.487168 11.061329 10 C 3.850674 2.891556 5.669510 1.406786 2.467469 11 C 2.834494 3.106487 6.372746 2.392276 3.830035 12 C 3.662505 2.941082 6.368261 2.407090 1.449636 13 C 5.014726 2.369937 4.133560 2.419725 2.855146 14 C 3.921294 4.113994 6.398876 2.824018 5.019554 15 C 1.744948 4.151263 7.839271 3.014348 4.312121 16 C 5.234049 1.352206 3.588353 3.734486 3.370004 17 C 6.251433 3.613609 3.610519 2.746201 3.612321 18 C 2.534341 6.247180 9.963244 4.362841 5.656929 19 C 6.542545 2.333212 2.343797 4.864794 4.395265 20 C 7.400270 4.108202 2.353815 4.134180 4.585542 21 C 5.942439 3.578397 5.812101 4.189335 1.340470 22 C 1.715563 6.006504 10.147267 5.110823 5.868117 23 C 7.497826 3.587462 1.341131 4.989689 4.889348 24 C 3.981671 7.622369 11.116120 5.149011 6.608261 25 C 7.097267 5.189874 6.299922 4.032760 2.089316 26 C 4.705514 8.723764 12.423062 6.530123 7.787928 27 C 4.969269 8.022275 11.040122 4.837149 6.614499 28 C 6.079527 9.992170 13.521824 7.446171 8.794414 29 C 6.287485 9.383439 12.256998 6.009080 7.770181 30 C 6.759592 10.289095 13.447333 7.223307 8.787255 31 C 8.190626 11.682038 14.707893 8.451774 10.025684 32 H 2.775313 2.359235 6.080614 3.304511 4.075884 33 H 3.333485 3.904352 7.418898 2.568721 2.075293 34 H 3.345981 2.317614 6.385849 3.352869 2.059553 35 H 4.388218 4.965449 6.945308 2.534636 5.202640 36 H 4.787987 3.923408 5.467913 3.116421 5.151300 37 H 3.828373 4.627719 7.092830 3.850371 5.928675 38 H 5.212517 4.584428 6.350180 0.972483 2.488880 39 H 6.458674 4.491709 4.493306 2.328933 3.846723 40 H 6.948937 2.570480 2.608338 5.836323 5.085722 41 H 8.353190 5.191117 2.597640 4.753104 5.390898 42 H 5.822814 3.154708 5.824191 4.845701 2.128111 43 H 2.452367 6.815610 11.105970 6.150403 6.683631 44 H 8.043286 6.191844 6.754935 4.633473 3.130178 45 H 4.439052 8.713686 12.667424 7.040195 8.078147 46 H 4.898747 7.389594 10.112118 3.884623 5.899740 47 H 6.780015 10.858081 14.518295 8.492617 9.729400 48 H 7.108615 9.847478 12.367480 6.150165 8.033392 6 7 8 9 10 6 N 0.000000 7 N 5.131090 0.000000 8 N 6.980851 2.254712 0.000000 9 N 7.612608 10.700663 12.771363 0.000000 10 C 3.203778 2.980968 4.423825 10.335169 0.000000 11 C 2.491438 4.471394 5.864489 10.046183 1.558362 12 C 3.552080 2.430288 3.603270 10.355455 1.549025 13 C 4.652454 3.361792 4.202762 11.780888 1.536051 14 C 3.034317 5.407016 6.925690 10.127130 2.553788 15 C 1.297438 4.929697 6.487787 8.869669 2.547038 16 C 5.509567 4.205826 4.389721 12.886495 2.574236 17 C 5.476172 3.643384 4.508192 12.168033 2.548482 18 C 1.379262 6.027686 7.803408 6.864930 4.411453 19 C 6.842464 5.099717 4.859619 14.184764 3.864144 20 C 6.815689 4.633758 4.965821 13.524208 3.842728 21 C 6.050035 2.199962 1.323611 12.303923 3.533852 22 C 2.314114 6.502339 7.985360 7.766361 4.791655 23 C 7.380886 5.252878 5.109871 14.450053 4.328389 24 C 2.458233 6.740017 8.671260 5.389396 5.516483 25 C 6.441523 1.321884 1.355334 11.806020 4.084901 26 C 3.736461 7.972923 9.819836 4.831816 6.818617 27 C 2.840932 6.467093 8.572002 4.832306 5.548508 28 C 4.874152 8.820351 10.747089 3.509414 7.912079 29 C 4.223677 7.480872 9.615678 3.509734 6.842624 30 C 5.069724 8.601878 10.654896 2.595163 7.923379 31 C 6.470850 9.733088 11.801845 1.159987 9.244898 32 H 3.327880 4.961176 5.978661 10.940096 2.140802 33 H 2.964851 2.720624 4.199051 9.370664 2.164741 34 H 3.992046 3.305031 3.916887 10.999959 2.197770 35 H 2.808100 5.334672 7.110217 9.346188 2.830024 36 H 4.068399 5.512076 6.829694 11.090774 2.771124 37 H 3.274785 6.411654 7.883289 10.193305 3.500328 38 H 3.770103 1.992536 4.082081 9.654320 1.934953 39 H 5.247542 3.538610 4.824351 11.464280 2.713595 40 H 7.577916 5.922822 5.387786 15.027850 4.725692 41 H 7.555252 5.216870 5.566716 13.930097 4.711487 42 H 6.376150 3.227822 2.152784 12.899999 3.925142 43 H 3.356718 7.350509 8.732876 7.731248 5.807806 44 H 7.162683 2.101115 2.150403 12.004870 4.923792 45 H 4.091827 8.427291 10.127212 5.633723 7.125319 46 H 2.471588 5.655459 7.826606 5.649893 4.746880 47 H 5.836948 9.799846 11.666856 3.492230 8.899568 48 H 4.855893 7.567836 9.757062 3.492445 7.156161 11 12 13 14 15 11 C 0.000000 12 C 2.550062 0.000000 13 C 2.526820 2.528168 0.000000 14 C 1.532174 3.910992 3.075378 0.000000 15 C 1.507555 2.900883 3.871047 2.495414 0.000000 16 C 3.166693 3.088455 1.393943 3.837311 4.491985 17 C 3.567532 3.638111 1.394814 3.628882 4.913002 18 C 3.672837 4.412409 5.890407 4.293221 2.217723 19 C 4.447674 4.387690 2.448929 4.860581 5.831821 20 C 4.745111 4.797612 2.438501 4.690006 6.168990 21 C 4.829790 2.528341 3.456181 6.032709 5.414316 22 C 3.915519 4.551326 6.182129 4.770747 2.436327 23 C 5.075695 5.072966 2.792438 5.193758 6.529569 24 C 4.941062 5.524776 7.021467 5.352408 3.586033 25 C 5.612312 3.475209 4.082345 6.530984 6.171913 26 C 6.160543 6.702230 8.326510 6.589954 4.722847 27 C 5.225497 5.714298 7.009995 5.439619 4.126342 28 C 7.354293 7.816437 9.424361 7.675054 5.972742 29 C 6.586952 6.984476 8.278466 6.707726 5.511083 30 C 7.538378 7.940172 9.404344 7.727102 6.302950 31 C 8.919055 9.263909 10.706090 9.040998 7.720039 32 H 1.093368 2.820469 2.635371 2.149379 2.110233 33 H 2.842376 1.091649 3.462457 4.184366 2.624715 34 H 2.746688 1.088992 2.863124 4.224865 3.073024 35 H 2.167579 4.191727 3.541454 1.090531 2.755650 36 H 2.171121 4.245400 2.704035 1.092565 3.447594 37 H 2.163716 4.706161 4.017907 1.092470 2.726522 38 H 3.224526 2.424432 2.713373 3.780715 3.755032 39 H 3.755372 3.879863 2.130413 3.634883 4.939412 40 H 5.160448 5.067980 3.424306 5.640913 6.474437 41 H 5.626322 5.705520 3.422480 5.393091 7.024776 42 H 4.988249 2.864239 3.752897 6.272214 5.569646 43 H 4.950336 5.421935 7.181692 5.813962 3.495937 44 H 6.467383 4.458332 4.880244 7.254189 7.021254 45 H 6.339535 6.918184 8.607035 6.864767 4.846613 46 H 4.582111 5.069537 6.149531 4.723078 3.726159 47 H 8.289804 8.741052 10.415372 8.631815 6.866394 48 H 7.053837 7.385426 8.514614 7.061008 6.144138 16 17 18 19 20 16 C 0.000000 17 C 2.370096 0.000000 18 C 6.630723 6.797023 0.000000 19 C 1.383855 2.783056 7.992490 0.000000 20 C 2.756277 1.390746 8.135925 2.424649 0.000000 21 C 3.512588 4.145436 6.839956 4.231557 4.778322 22 C 6.655627 7.280864 1.367551 8.011125 8.551124 23 C 2.364920 2.384052 8.635529 1.385980 1.384939 24 C 7.900894 7.770161 1.475753 9.254385 9.143010 25 C 4.684651 4.170756 7.312410 5.295681 4.833395 26 C 9.123968 9.134506 2.510068 10.489361 10.501873 27 C 8.074861 7.529958 2.484139 9.381096 8.907925 28 C 10.313391 10.123288 3.780511 11.671422 11.503485 29 C 9.393661 8.695489 3.763746 10.681681 10.061805 30 C 10.435606 9.928680 4.269803 11.760239 11.305880 31 C 11.783376 11.148035 5.704955 13.092975 12.514758 32 H 2.751451 3.851785 4.310077 3.981776 4.822053 33 H 4.138247 4.472121 3.620589 5.461147 5.724038 34 H 2.923560 4.159673 4.700013 4.202293 5.157137 35 H 4.563896 3.834671 4.109884 5.585917 4.990789 36 H 3.374810 3.007065 5.356468 4.162025 3.855884 37 H 4.556521 4.632356 4.321699 5.525177 5.586109 38 H 3.997390 2.871654 4.913584 5.045214 4.186063 39 H 3.350872 1.082974 6.587785 3.865994 2.145372 40 H 2.151576 3.865444 8.647593 1.082443 3.409954 41 H 3.839321 2.163332 8.902441 3.399889 1.083116 42 H 3.414107 4.632486 7.091687 4.060139 5.145719 43 H 7.572916 8.317909 2.212468 8.918145 9.575329 44 H 5.569049 4.709642 8.038274 6.063611 5.263403 45 H 9.261511 9.535550 2.740445 10.627662 10.875865 46 H 7.298553 6.559494 2.673422 8.562453 7.928953 47 H 11.252424 11.158168 4.654792 12.618188 12.536143 48 H 9.719400 8.766366 4.630907 10.953465 10.100266 21 22 23 24 25 21 C 0.000000 22 C 6.888229 0.000000 23 C 4.792483 8.844508 0.000000 24 C 7.844599 2.537998 9.783725 0.000000 25 C 2.091362 7.716274 5.336470 8.017259 0.000000 26 C 8.967494 3.031175 11.090801 1.400548 9.217608 27 C 7.917252 3.764069 9.722247 1.400309 7.728515 28 C 9.998704 4.411419 12.189364 2.421710 10.037398 29 C 9.065096 4.946963 10.952604 2.422047 8.683958 30 C 10.043657 5.208135 12.128138 2.794234 9.796343 31 C 11.275905 6.619342 13.399819 4.229409 10.877237 32 H 4.832804 4.221133 4.847022 5.693975 5.970470 33 H 3.238977 3.841553 6.110279 4.619047 3.884838 34 H 2.644327 4.519997 5.145879 5.959036 4.136191 35 H 6.343424 4.880685 5.735391 4.918112 6.513406 36 H 6.019439 5.791975 4.337526 6.413030 6.495097 37 H 6.910454 4.657475 5.955684 5.393055 7.551690 38 H 3.704509 5.656332 5.086848 5.589684 3.184181 39 H 4.594540 7.261889 3.369113 7.390216 4.180859 40 H 4.722476 8.516340 2.161395 9.974024 6.026664 41 H 5.582383 9.420989 2.144243 9.812368 5.306625 42 H 1.080329 6.936242 4.874871 8.215385 3.150699 43 H 7.627313 1.079887 9.814741 2.942951 8.520962 44 H 3.135629 8.553313 5.899646 8.607295 1.080416 45 H 9.180664 2.743660 11.344435 2.162265 9.655549 46 H 7.230453 4.026400 8.808248 2.146607 6.922989 47 H 10.897171 5.074315 13.184756 3.404350 10.998199 48 H 9.334731 5.885407 11.093996 3.405008 8.716136 26 27 28 29 30 26 C 0.000000 27 C 2.413643 0.000000 28 C 1.385476 2.788396 0.000000 29 C 2.788767 1.385922 2.426220 0.000000 30 C 2.408168 2.407852 1.399936 1.399320 0.000000 31 C 3.720004 3.720260 2.454020 2.454109 1.435176 32 H 6.804216 6.149007 8.074007 7.527513 8.391067 33 H 5.756525 4.833592 6.831948 6.071848 6.967897 34 H 7.023226 6.366819 8.231035 7.676761 8.519682 35 H 6.213864 4.759180 7.164753 5.940067 7.048040 36 H 7.671205 6.420630 8.739839 7.659445 8.735914 37 H 6.494709 5.651090 7.608456 6.897985 7.785542 38 H 6.947794 5.181103 7.789869 6.257383 7.491014 39 H 8.783149 6.971874 9.664151 8.044733 9.337092 40 H 11.150939 10.208361 12.381750 11.536214 12.559323 41 H 11.194172 9.449646 12.122983 10.524893 11.819810 42 H 9.270018 8.453803 10.383376 9.659241 10.560909 43 H 2.928740 4.300376 4.257515 5.300984 5.283320 44 H 9.811357 8.168139 10.523880 9.004609 10.156093 45 H 1.084259 3.402155 2.131626 3.872866 3.385064 46 H 3.392275 1.083441 3.871784 2.146001 3.393275 47 H 2.146687 3.872353 1.083972 3.408208 2.157679 48 H 3.872837 2.147687 3.408185 1.084078 2.156852 31 32 33 34 35 31 C 0.000000 32 H 9.797725 0.000000 33 H 8.282404 3.311204 0.000000 34 H 9.884089 2.593621 1.778235 0.000000 35 H 8.297283 3.058451 4.284263 4.731466 0.000000 36 H 10.023490 2.492652 4.743940 4.530452 1.775876 37 H 9.104292 2.474256 4.898378 4.856893 1.774403 38 H 8.658118 4.034947 2.573235 3.479252 3.481734 39 H 10.487457 4.307888 4.508352 4.616885 3.521312 40 H 13.918785 4.511622 6.141338 4.677797 6.461225 41 H 12.965104 5.798207 6.571113 6.156866 5.547075 42 H 11.841374 4.756806 3.632059 2.540517 6.742570 43 H 6.623252 5.156389 4.671891 5.294218 5.938777 44 H 11.141871 6.907459 4.775175 5.187873 7.120165 45 H 4.583582 6.829027 6.008900 7.074309 6.647801 46 H 4.597276 5.589242 4.291710 5.833882 3.954914 47 H 2.675937 8.947999 7.745133 9.087928 8.165791 48 H 2.675783 8.059453 6.524349 8.181103 6.183863 36 37 38 39 40 36 H 0.000000 37 H 1.772342 0.000000 38 H 3.979848 4.815806 0.000000 39 H 3.153738 4.692627 2.392613 0.000000 40 H 4.969579 6.178414 6.022802 4.948360 0.000000 41 H 4.521279 6.287883 4.732875 2.493921 4.298067 42 H 6.245803 7.043094 4.522067 5.253114 4.319421 43 H 6.830525 5.624031 6.644862 8.319687 9.356094 44 H 7.182709 8.307732 3.707977 4.555197 6.825530 45 H 7.952690 6.659767 7.498676 9.294921 11.201408 46 H 5.627243 5.093957 4.224816 5.945257 9.442052 47 H 9.708659 8.495738 8.835388 10.724920 13.291216 48 H 7.928556 7.343948 6.314099 8.010073 11.865320 41 42 43 44 45 41 H 0.000000 42 H 6.040525 0.000000 43 H 10.464157 7.607332 0.000000 44 H 5.536834 4.166615 9.361007 0.000000 45 H 11.637893 9.361296 2.293045 10.330996 0.000000 46 H 8.426537 7.835995 4.767429 7.332589 4.294993 47 H 13.176026 11.235257 4.713758 11.494879 2.454625 48 H 10.460379 10.022264 6.317198 8.913833 4.956907 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.478066 4.303280 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834143 0.0627022 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8829895163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8408737972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000008 0.000131 0.000109 Rot= 1.000000 0.000012 0.000006 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2600 192. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99622165 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018636 -0.000014737 0.000026494 2 9 -0.000000913 -0.000001659 0.000000920 3 9 -0.000001485 0.000000625 -0.000003485 4 8 -0.000028566 0.000008418 -0.000002405 5 7 0.000010555 0.000007888 -0.000022615 6 7 -0.000000196 -0.000004714 -0.000039601 7 7 -0.000009063 -0.000031165 0.000008468 8 7 -0.000041759 0.000045561 0.000024748 9 7 0.000030247 0.000015619 -0.000013652 10 6 0.000006518 0.000019067 -0.000013477 11 6 -0.000002147 -0.000013013 0.000012875 12 6 0.000008229 -0.000005003 0.000015644 13 6 0.000009161 -0.000001258 0.000052631 14 6 0.000001551 0.000011713 0.000017719 15 6 -0.000004260 0.000008804 -0.000029907 16 6 0.000006758 0.000009650 -0.000033044 17 6 -0.000011661 -0.000004094 -0.000012830 18 6 0.000021775 -0.000009259 0.000010974 19 6 -0.000005579 -0.000004402 0.000000614 20 6 0.000018558 0.000013037 -0.000009593 21 6 -0.000000072 -0.000005456 -0.000007894 22 6 -0.000022084 0.000006677 -0.000010164 23 6 -0.000009183 -0.000003738 0.000021331 24 6 -0.000018889 0.000012488 -0.000004017 25 6 0.000026473 -0.000017031 0.000008241 26 6 -0.000013793 -0.000021634 0.000013868 27 6 -0.000000072 -0.000009762 0.000028670 28 6 0.000042583 0.000014085 -0.000014777 29 6 -0.000003893 0.000018410 -0.000032490 30 6 -0.000001697 -0.000005273 0.000018949 31 6 -0.000036979 -0.000019888 0.000014192 32 1 -0.000002469 0.000004484 -0.000012102 33 1 -0.000004985 0.000000094 0.000001340 34 1 0.000007620 -0.000009745 0.000004492 35 1 0.000002285 0.000001608 -0.000012116 36 1 0.000002385 0.000001487 -0.000001660 37 1 0.000000320 0.000000731 -0.000001410 38 1 0.000009653 -0.000007563 0.000009671 39 1 -0.000002069 0.000004955 -0.000003488 40 1 0.000001301 0.000000112 0.000000493 41 1 0.000001522 0.000003340 0.000000515 42 1 0.000007504 -0.000015921 -0.000004539 43 1 -0.000003203 -0.000003745 -0.000000410 44 1 0.000000052 0.000000683 0.000008890 45 1 0.000001101 -0.000000224 -0.000014081 46 1 -0.000002053 0.000003832 -0.000003904 47 1 -0.000006530 -0.000002181 -0.000004748 48 1 -0.000001188 -0.000001903 0.000006668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052631 RMS 0.000014922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038410 RMS 0.000008557 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.48D-07 DEPred=-1.74D-07 R= 8.50D-01 Trust test= 8.50D-01 RLast= 5.61D-03 DXMaxT set to 1.26D-01 ITU= 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00222 0.00349 0.00523 0.00692 0.00752 Eigenvalues --- 0.00936 0.01065 0.01255 0.01508 0.01598 Eigenvalues --- 0.01647 0.01737 0.01791 0.01832 0.02017 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02176 Eigenvalues --- 0.02189 0.02195 0.02204 0.02215 0.02216 Eigenvalues --- 0.02219 0.02246 0.02253 0.02278 0.02282 Eigenvalues --- 0.02291 0.02417 0.02466 0.02501 0.02542 Eigenvalues --- 0.02681 0.03219 0.03822 0.04900 0.05051 Eigenvalues --- 0.05422 0.05612 0.05682 0.05844 0.06241 Eigenvalues --- 0.07013 0.07558 0.08017 0.09266 0.12725 Eigenvalues --- 0.14740 0.15935 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16027 0.16061 0.16083 0.16209 0.17037 Eigenvalues --- 0.17539 0.19087 0.20271 0.22006 0.22326 Eigenvalues --- 0.22671 0.22938 0.23338 0.23627 0.23998 Eigenvalues --- 0.24147 0.24524 0.24892 0.24974 0.25003 Eigenvalues --- 0.25097 0.25296 0.25581 0.25866 0.26601 Eigenvalues --- 0.27530 0.28408 0.28965 0.29412 0.30318 Eigenvalues --- 0.30984 0.32084 0.32989 0.34024 0.34501 Eigenvalues --- 0.34528 0.34549 0.34633 0.34896 0.35236 Eigenvalues --- 0.35374 0.35465 0.35490 0.35523 0.35617 Eigenvalues --- 0.35674 0.35747 0.35893 0.35948 0.36044 Eigenvalues --- 0.36413 0.39404 0.40193 0.41961 0.42575 Eigenvalues --- 0.43094 0.43294 0.44948 0.45890 0.46552 Eigenvalues --- 0.46748 0.47122 0.47603 0.47685 0.47819 Eigenvalues --- 0.48170 0.48348 0.49537 0.49701 0.52522 Eigenvalues --- 0.52991 0.53915 0.54913 0.56395 0.60511 Eigenvalues --- 0.62155 0.65310 1.28516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.53702351D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22220 0.13203 -0.16901 -0.12836 -0.03384 RFO-DIIS coefs: -0.02331 -0.00835 0.00682 -0.00154 0.00336 Iteration 1 RMS(Cart)= 0.00100450 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00002 -0.00001 0.00006 0.00005 3.29752 R2 3.24195 -0.00002 0.00006 -0.00009 -0.00003 3.24192 R3 2.55530 0.00000 0.00001 -0.00002 -0.00000 2.55530 R4 2.53437 0.00000 -0.00005 0.00003 -0.00002 2.53435 R5 2.65844 -0.00001 -0.00001 -0.00001 -0.00001 2.65843 R6 1.83773 -0.00001 0.00002 -0.00002 -0.00000 1.83772 R7 2.55777 -0.00003 0.00002 -0.00007 -0.00005 2.55772 R8 2.73941 -0.00000 -0.00002 0.00002 -0.00000 2.73941 R9 2.53312 0.00000 0.00001 -0.00000 0.00001 2.53313 R10 2.45180 0.00001 -0.00001 0.00003 0.00002 2.45182 R11 2.60643 0.00002 -0.00003 0.00004 0.00001 2.60644 R12 2.49800 0.00000 0.00000 0.00000 0.00001 2.49801 R13 2.50126 0.00002 -0.00003 0.00005 0.00002 2.50128 R14 2.56121 0.00002 -0.00003 0.00005 0.00002 2.56123 R15 2.19206 0.00004 -0.00001 0.00003 0.00002 2.19208 R16 2.94488 -0.00000 0.00006 -0.00005 0.00001 2.94489 R17 2.92723 -0.00001 0.00001 -0.00003 -0.00002 2.92721 R18 2.90272 -0.00001 0.00004 -0.00005 -0.00001 2.90271 R19 2.89539 -0.00002 0.00004 -0.00007 -0.00003 2.89536 R20 2.84887 -0.00001 0.00001 -0.00003 -0.00002 2.84885 R21 2.06617 -0.00001 -0.00000 -0.00002 -0.00002 2.06615 R22 2.06292 -0.00000 0.00001 -0.00002 -0.00001 2.06291 R23 2.05790 0.00000 -0.00001 0.00001 0.00000 2.05790 R24 2.63417 -0.00002 0.00004 -0.00005 -0.00001 2.63416 R25 2.63582 0.00002 -0.00002 0.00004 0.00002 2.63583 R26 2.06081 0.00001 -0.00001 0.00003 0.00001 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00001 -0.00001 2.06464 R28 2.06447 0.00000 -0.00001 0.00000 -0.00000 2.06447 R29 2.61511 0.00000 -0.00003 0.00002 -0.00002 2.61509 R30 2.62813 -0.00001 0.00001 -0.00002 -0.00001 2.62812 R31 2.04652 0.00000 0.00000 0.00000 0.00001 2.04653 R32 2.58430 -0.00000 -0.00000 -0.00000 -0.00000 2.58429 R33 2.78877 -0.00001 0.00002 -0.00004 -0.00002 2.78875 R34 2.61912 -0.00000 0.00004 -0.00002 0.00002 2.61914 R35 2.04552 -0.00000 0.00001 -0.00000 0.00000 2.04552 R36 2.61716 0.00002 -0.00002 0.00003 0.00002 2.61717 R37 2.04679 -0.00000 0.00001 -0.00000 0.00000 2.04680 R38 2.04153 -0.00000 0.00000 -0.00002 -0.00001 2.04151 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64665 0.00001 -0.00001 0.00003 0.00001 2.64667 R41 2.64620 -0.00002 0.00004 -0.00004 -0.00000 2.64620 R42 2.04169 -0.00000 0.00000 -0.00001 -0.00001 2.04169 R43 2.61817 0.00003 -0.00003 0.00006 0.00003 2.61820 R44 2.04895 -0.00001 0.00002 -0.00004 -0.00002 2.04893 R45 2.61901 0.00001 -0.00002 0.00002 -0.00001 2.61901 R46 2.04741 0.00000 -0.00001 0.00001 0.00000 2.04741 R47 2.64550 -0.00001 0.00003 -0.00003 0.00000 2.64550 R48 2.04841 -0.00001 0.00001 -0.00002 -0.00001 2.04840 R49 2.64433 0.00001 0.00000 0.00003 0.00003 2.64436 R50 2.04861 -0.00001 0.00002 -0.00003 -0.00001 2.04860 R51 2.71209 -0.00001 -0.00000 -0.00002 -0.00003 2.71206 A1 1.56206 -0.00001 0.00001 -0.00003 -0.00002 1.56204 A2 1.87489 -0.00000 -0.00004 -0.00002 -0.00006 1.87483 A3 2.09756 -0.00001 0.00008 -0.00003 0.00005 2.09761 A4 1.91105 0.00000 -0.00001 -0.00000 -0.00001 1.91104 A5 2.26761 0.00000 -0.00001 0.00002 0.00002 2.26763 A6 1.95232 -0.00002 0.00003 -0.00009 -0.00006 1.95226 A7 1.79222 -0.00000 0.00003 -0.00005 -0.00001 1.79220 A8 1.79135 -0.00004 0.00009 -0.00017 -0.00008 1.79127 A9 1.87551 0.00001 0.00002 0.00005 0.00007 1.87557 A10 1.90159 0.00000 -0.00001 0.00006 0.00006 1.90165 A11 1.92934 -0.00001 0.00005 -0.00007 -0.00002 1.92932 A12 1.92507 -0.00001 0.00002 -0.00007 -0.00005 1.92502 A13 1.91087 0.00000 -0.00004 -0.00001 -0.00005 1.91081 A14 1.92100 0.00000 -0.00004 0.00003 -0.00000 1.92100 A15 1.94505 0.00001 -0.00002 0.00007 0.00005 1.94510 A16 1.96076 0.00000 0.00001 -0.00000 0.00001 1.96077 A17 1.85609 -0.00001 -0.00001 -0.00006 -0.00007 1.85602 A18 1.92604 -0.00001 0.00003 -0.00006 -0.00003 1.92601 A19 1.89800 -0.00000 0.00004 -0.00003 0.00000 1.89800 A20 1.87419 0.00001 -0.00004 0.00008 0.00004 1.87423 A21 1.93208 -0.00003 0.00002 -0.00009 -0.00007 1.93201 A22 1.89683 0.00001 0.00009 -0.00005 0.00004 1.89686 A23 1.87789 0.00002 -0.00008 0.00012 0.00004 1.87793 A24 1.90049 0.00001 0.00001 0.00001 0.00002 1.90051 A25 1.94870 0.00000 -0.00005 0.00003 -0.00002 1.94868 A26 1.90706 -0.00001 0.00002 -0.00003 -0.00001 1.90705 A27 2.14448 0.00003 -0.00005 0.00008 0.00003 2.14451 A28 2.10719 -0.00002 0.00003 -0.00005 -0.00002 2.10717 A29 2.03150 -0.00001 0.00001 -0.00003 -0.00001 2.03148 A30 1.92580 0.00001 -0.00006 0.00009 0.00003 1.92583 A31 1.92859 -0.00000 -0.00000 -0.00001 -0.00001 1.92859 A32 1.91847 -0.00001 0.00001 -0.00004 -0.00003 1.91844 A33 1.90018 -0.00000 0.00002 -0.00002 0.00000 1.90018 A34 1.89798 -0.00000 0.00002 -0.00001 0.00002 1.89800 A35 1.89216 0.00000 0.00001 -0.00001 -0.00000 1.89215 A36 1.98575 0.00001 -0.00002 0.00005 0.00003 1.98578 A37 2.11342 -0.00002 0.00005 -0.00009 -0.00003 2.11338 A38 2.18398 0.00001 -0.00003 0.00003 -0.00000 2.18398 A39 2.08224 -0.00000 0.00001 -0.00003 -0.00002 2.08222 A40 2.04242 -0.00001 0.00001 -0.00002 -0.00000 2.04242 A41 2.15851 0.00001 -0.00002 0.00004 0.00002 2.15853 A42 2.13256 0.00000 -0.00000 0.00001 0.00001 2.13257 A43 2.06024 0.00000 -0.00004 0.00005 0.00001 2.06025 A44 2.09036 -0.00001 0.00004 -0.00006 -0.00002 2.09035 A45 2.00370 0.00001 0.00001 0.00002 0.00004 2.00374 A46 2.07388 -0.00001 0.00004 -0.00003 0.00001 2.07389 A47 2.20553 0.00000 -0.00005 0.00001 -0.00004 2.20548 A48 2.04653 -0.00000 0.00002 -0.00002 0.00000 2.04653 A49 2.11167 -0.00000 0.00003 -0.00001 0.00002 2.11169 A50 2.12498 0.00000 -0.00005 0.00003 -0.00002 2.12496 A51 2.06626 -0.00000 0.00000 -0.00001 -0.00000 2.06625 A52 2.12002 -0.00000 0.00002 -0.00002 -0.00000 2.12002 A53 2.09691 0.00000 -0.00002 0.00003 0.00000 2.09692 A54 1.92749 0.00002 -0.00005 0.00009 0.00005 1.92754 A55 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1.05696 D62 -1.03074 -0.00000 0.00028 -0.00022 0.00006 -1.03068 D63 1.92920 -0.00000 0.00029 0.00007 0.00035 1.92955 D64 -1.22304 -0.00000 0.00031 -0.00013 0.00018 -1.22287 D65 -2.17174 0.00001 0.00028 0.00012 0.00040 -2.17134 D66 0.95920 0.00000 0.00030 -0.00008 0.00022 0.95942 D67 -0.10559 0.00000 0.00032 0.00009 0.00041 -0.10518 D68 3.02535 -0.00000 0.00034 -0.00011 0.00023 3.02558 D69 -0.00478 0.00000 -0.00006 0.00009 0.00003 -0.00475 D70 3.13060 0.00000 -0.00007 0.00018 0.00011 3.13071 D71 -3.13991 0.00000 0.00001 -0.00012 -0.00011 -3.14001 D72 -0.00453 0.00000 0.00001 -0.00004 -0.00003 -0.00456 D73 -3.13252 -0.00000 0.00004 -0.00012 -0.00008 -3.13261 D74 0.01653 -0.00000 0.00006 -0.00016 -0.00010 0.01644 D75 0.00275 0.00000 -0.00004 0.00009 0.00005 0.00280 D76 -3.13138 0.00000 -0.00001 0.00005 0.00004 -3.13134 D77 3.13838 -0.00000 0.00000 0.00007 0.00007 3.13846 D78 -0.00169 0.00000 -0.00000 0.00006 0.00006 -0.00163 D79 0.00287 -0.00000 0.00001 -0.00001 -0.00000 0.00287 D80 -3.13721 -0.00000 0.00000 -0.00001 -0.00001 -3.13722 D81 0.00050 -0.00000 0.00005 -0.00009 -0.00004 0.00045 D82 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14079 D83 3.13450 -0.00000 0.00002 -0.00005 -0.00003 3.13447 D84 -0.00680 0.00000 -0.00002 0.00005 0.00003 -0.00677 D85 0.00290 0.00000 -0.00002 0.00009 0.00007 0.00297 D86 -3.12375 0.00000 0.00006 0.00003 0.00009 -3.12367 D87 3.13071 0.00000 -0.00011 0.00006 -0.00005 3.13066 D88 0.00406 -0.00000 -0.00003 -0.00000 -0.00003 0.00403 D89 -2.93136 0.00001 0.00092 0.00056 0.00148 -2.92988 D90 0.21199 0.00001 0.00101 0.00034 0.00135 0.21335 D91 0.22451 0.00001 0.00101 0.00059 0.00160 0.22611 D92 -2.91532 0.00001 0.00110 0.00038 0.00148 -2.91385 D93 -3.14119 -0.00000 0.00002 -0.00006 -0.00004 -3.14123 D94 0.00071 -0.00000 0.00000 0.00001 0.00001 0.00072 D95 -0.00113 -0.00000 0.00003 -0.00006 -0.00003 -0.00116 D96 3.14077 -0.00000 0.00001 0.00002 0.00002 3.14080 D97 3.13959 0.00000 -0.00005 0.00011 0.00006 3.13964 D98 -0.00232 0.00000 -0.00003 0.00004 0.00001 -0.00231 D99 -0.00229 0.00000 -0.00001 0.00001 0.00001 -0.00229 D100 3.13899 -0.00000 0.00002 -0.00006 -0.00004 3.13894 D101 -3.13071 -0.00000 0.00014 -0.00016 -0.00003 -3.13074 D102 0.02373 -0.00000 0.00017 -0.00012 0.00005 0.02377 D103 0.00913 0.00000 0.00005 0.00005 0.00010 0.00923 D104 -3.11962 0.00000 0.00008 0.00009 0.00017 -3.11944 D105 3.13283 0.00000 -0.00013 0.00017 0.00005 3.13288 D106 -0.00617 0.00000 -0.00012 0.00017 0.00004 -0.00613 D107 -0.00704 -0.00000 -0.00004 -0.00003 -0.00008 -0.00712 D108 3.13714 -0.00000 -0.00004 -0.00004 -0.00008 3.13706 D109 -0.00508 -0.00000 -0.00001 -0.00006 -0.00007 -0.00515 D110 -3.14018 0.00000 -0.00001 0.00003 0.00002 -3.14016 D111 3.12386 -0.00000 -0.00005 -0.00010 -0.00014 3.12372 D112 -0.01123 -0.00000 -0.00004 -0.00001 -0.00005 -0.01129 D113 0.00096 0.00000 -0.00000 0.00003 0.00003 0.00099 D114 -3.13855 -0.00000 0.00004 -0.00006 -0.00002 -3.13857 D115 3.13993 0.00000 -0.00000 0.00003 0.00003 3.13996 D116 0.00042 -0.00000 0.00004 -0.00005 -0.00001 0.00041 D117 -0.00114 0.00000 -0.00003 0.00005 0.00002 -0.00112 D118 -3.13999 0.00000 -0.00006 0.00012 0.00006 -3.13993 D119 3.13397 -0.00000 -0.00004 -0.00004 -0.00007 3.13389 D120 -0.00488 0.00000 -0.00006 0.00003 -0.00003 -0.00491 D121 0.00319 -0.00000 0.00004 -0.00004 0.00000 0.00320 D122 -3.14115 -0.00000 0.00007 -0.00011 -0.00004 -3.14119 D123 -3.14048 0.00000 -0.00000 0.00005 0.00005 -3.14043 D124 -0.00163 -0.00000 0.00002 -0.00002 0.00000 -0.00162 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005908 0.000006 NO RMS Displacement 0.001005 0.000004 NO Predicted change in Energy=-7.078346D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763334 -1.700919 2.595912 2 9 0 -3.549543 -1.001518 1.765791 3 9 0 -6.991633 -0.956551 -1.399768 4 8 0 -0.814650 0.237774 -1.265040 5 7 0 -2.120215 2.019014 0.701796 6 7 0 1.556070 -1.052434 0.249653 7 7 0 -1.850447 2.725991 -0.420403 8 7 0 -3.660103 3.571752 0.625436 9 7 0 8.633928 0.988466 -1.671185 10 6 0 -1.514186 -0.221882 -0.134381 11 6 0 -0.878475 -1.580400 0.288483 12 6 0 -1.367866 0.817511 1.004785 13 6 0 -2.998682 -0.432729 -0.467937 14 6 0 -0.818597 -2.560967 -0.887279 15 6 0 0.489712 -1.407983 0.897603 16 6 0 -3.942925 -0.806775 0.486814 17 6 0 -3.470789 -0.246257 -1.767119 18 6 0 2.659304 -0.984078 1.074628 19 6 0 -5.285949 -0.989111 0.207403 20 6 0 -4.809923 -0.418538 -2.100585 21 6 0 -3.204718 2.529282 1.302087 22 6 0 2.417782 -1.300178 2.383039 23 6 0 -5.695184 -0.787039 -1.101285 24 6 0 3.954489 -0.574171 0.498182 25 6 0 -2.800954 3.644644 -0.420274 26 6 0 5.152143 -0.722992 1.208838 27 6 0 3.991657 -0.021410 -0.787873 28 6 0 6.357676 -0.320828 0.656988 29 6 0 5.191814 0.382255 -1.351300 30 6 0 6.380445 0.234931 -0.627705 31 6 0 7.626725 0.651285 -1.204872 32 1 0 -1.529876 -1.997609 1.061172 33 1 0 -0.313833 1.081860 1.108807 34 1 0 -1.736110 0.428834 1.953064 35 1 0 -0.159824 -2.177773 -1.667314 36 1 0 -1.814707 -2.713497 -1.309400 37 1 0 -0.436205 -3.526343 -0.547701 38 1 0 -1.013590 1.184370 -1.365527 39 1 0 -2.758045 0.035278 -2.532345 40 1 0 -5.982860 -1.276377 0.984242 41 1 0 -5.163800 -0.271327 -3.113623 42 1 0 -3.613709 2.119970 2.214385 43 1 0 3.102616 -1.307352 3.217968 44 1 0 -2.868955 4.390761 -1.198720 45 1 0 5.152207 -1.167107 2.197958 46 1 0 3.065853 0.089921 -1.339543 47 1 0 7.280217 -0.440826 1.213318 48 1 0 5.211979 0.811887 -2.346401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447378 0.000000 3 F 8.755515 4.676619 0.000000 4 O 4.599513 4.266312 6.292828 0.000000 5 N 5.073503 3.506948 6.082867 2.957323 0.000000 6 N 2.560057 5.326213 8.705918 3.095036 4.811787 7 N 5.960498 4.643350 6.399380 2.824449 1.353485 8 N 7.158954 4.714597 5.975455 4.773459 2.188168 9 N 9.348110 12.814437 15.748489 9.487050 11.060951 10 C 3.850863 2.891567 5.669512 1.406778 2.467403 11 C 2.834483 3.106790 6.372603 2.392335 3.829952 12 C 3.662811 2.940699 6.368354 2.407125 1.449635 13 C 5.014802 2.369918 4.133564 2.419699 2.855000 14 C 3.921073 4.114453 6.398684 2.824123 5.019521 15 C 1.744974 4.151451 7.839147 3.014448 4.312118 16 C 5.234182 1.352204 3.588348 3.734459 3.369507 17 C 6.251390 3.613595 3.610513 2.746169 3.612623 18 C 2.534338 6.247223 9.963131 4.362949 5.656975 19 C 6.542589 2.333202 2.343804 4.864756 4.394896 20 C 7.400188 4.108198 2.353818 4.134137 4.585797 21 C 5.942560 3.577775 5.813069 4.189699 1.340474 22 C 1.715549 6.006594 10.147157 5.111007 5.868308 23 C 7.497792 3.587464 1.341121 4.989656 4.889319 24 C 3.981646 7.622333 11.116025 5.149067 6.608184 25 C 7.097646 5.189035 6.300174 4.033088 2.089287 26 C 4.705524 8.723939 12.422989 6.530372 7.788638 27 C 4.969188 8.021939 11.039998 4.836885 6.613427 28 C 6.079535 9.992286 13.521777 7.446375 8.794971 29 C 6.287411 9.383092 12.256881 6.008821 7.769167 30 C 6.759523 10.288940 13.447236 7.223267 8.787021 31 C 8.190541 11.681848 14.707805 8.451711 10.025413 32 H 2.775295 2.359606 6.080363 3.304504 4.075649 33 H 3.334011 3.904090 7.418968 2.568745 2.075315 34 H 3.346090 2.317222 6.386023 3.352878 2.059583 35 H 4.388018 4.965881 6.945256 2.534855 5.202772 36 H 4.787804 3.923942 5.467686 3.116422 5.151204 37 H 3.827971 4.628159 7.092495 3.850503 5.928584 38 H 5.212998 4.584137 6.349938 0.972480 2.488990 39 H 6.458600 4.491702 4.493297 2.328917 3.847298 40 H 6.949017 2.570486 2.608336 5.836293 5.085215 41 H 8.353049 5.191115 2.597654 4.753056 5.391335 42 H 5.822650 3.154210 5.825586 4.846008 2.128061 43 H 2.452364 6.815686 11.105873 6.150589 6.683846 44 H 8.043713 6.190977 6.755045 4.633774 3.130137 45 H 4.439091 8.714048 12.667312 7.040556 8.079479 46 H 4.898623 7.389032 10.111961 3.884033 5.897776 47 H 6.780057 10.858329 14.518261 8.492917 9.730395 48 H 7.108522 9.846970 12.367361 6.149731 8.031794 6 7 8 9 10 6 N 0.000000 7 N 5.131260 0.000000 8 N 6.980886 2.254760 0.000000 9 N 7.612553 10.700727 12.770710 0.000000 10 C 3.203712 2.980744 4.424244 10.334937 0.000000 11 C 2.491439 4.471270 5.864781 10.046152 1.558369 12 C 3.551946 2.430297 3.603345 10.354994 1.549015 13 C 4.652390 3.361282 4.203428 11.780713 1.536048 14 C 3.034358 5.406904 6.926232 10.127350 2.553824 15 C 1.297449 4.929830 6.487896 8.869605 2.547044 16 C 5.509586 4.204990 4.389841 12.886313 2.574249 17 C 5.476002 3.643270 4.509695 12.167905 2.548475 18 C 1.379268 6.028066 7.803349 6.864878 4.411424 19 C 6.842442 5.098901 4.859999 14.184600 3.864150 20 C 6.815520 4.633528 4.967464 13.524096 3.842723 21 C 6.049910 2.199936 1.323622 12.303170 3.534153 22 C 2.314143 6.502854 7.985334 7.766278 4.791711 23 C 7.380796 5.252331 5.110985 14.449936 4.328400 24 C 2.458234 6.740337 8.671036 5.389353 5.516398 25 C 6.441662 1.321888 1.355345 11.805786 4.085037 26 C 3.736350 7.974094 9.820431 4.831816 6.818745 27 C 2.841049 6.466330 8.570746 4.832263 5.548112 28 C 4.874074 8.821404 10.747515 3.509410 7.912160 29 C 4.223745 7.480181 9.614406 3.509695 6.842245 30 C 5.069680 8.602089 10.654451 2.595159 7.923209 31 C 6.470793 9.733272 11.801341 1.159998 9.244708 32 H 3.327909 4.960870 5.978755 10.940078 2.140747 33 H 2.964775 2.720815 4.198897 9.370138 2.164742 34 H 3.991768 3.305049 3.916922 10.999366 2.197750 35 H 2.808103 5.334781 7.110955 9.346397 2.830140 36 H 4.068404 5.511771 6.830331 11.090959 2.771124 37 H 3.274928 6.411549 7.883699 10.193773 3.500334 38 H 3.770312 1.992532 4.082591 9.654346 1.934906 39 H 5.247306 3.538922 4.826172 11.464171 2.713587 40 H 7.577944 5.921893 5.387791 15.027684 4.725709 41 H 7.555025 5.216863 5.568745 13.930003 4.711476 42 H 6.375808 3.227764 2.152808 12.898936 3.925426 43 H 3.356736 7.351084 8.732768 7.731106 5.807869 44 H 7.162891 2.101094 2.150404 12.004797 4.923890 45 H 4.091606 8.429068 10.128495 5.633750 7.125591 46 H 2.471834 5.653644 7.824498 5.649852 4.746198 47 H 5.836830 9.801368 11.667776 3.492243 8.899762 48 H 4.856012 7.566447 9.755127 3.492396 7.155627 11 12 13 14 15 11 C 0.000000 12 C 2.550014 0.000000 13 C 2.526776 2.528156 0.000000 14 C 1.532159 3.910974 3.075388 0.000000 15 C 1.507545 2.900845 3.871009 2.495366 0.000000 16 C 3.166810 3.088289 1.393935 3.837544 4.492045 17 C 3.567285 3.638316 1.394822 3.628514 4.912831 18 C 3.672806 4.412334 5.890356 4.293187 2.217693 19 C 4.447699 4.387605 2.448926 4.860689 5.831817 20 C 4.744876 4.797802 2.438511 4.689647 6.168814 21 C 4.829936 2.528354 3.456725 6.033036 5.414284 22 C 3.915483 4.551409 6.182121 4.770610 2.436308 23 C 5.075584 5.073046 2.792452 5.193622 6.529476 24 C 4.941054 5.524571 7.021394 5.352496 3.586009 25 C 5.612428 3.475229 4.082443 6.531266 6.172060 26 C 6.160402 6.702634 8.326570 6.589507 4.722747 27 C 5.225628 5.713309 7.009735 5.440384 4.126383 28 C 7.354197 7.816699 9.424406 7.674757 5.972672 29 C 6.587057 6.983551 8.278210 6.708421 5.511105 30 C 7.538352 7.939820 9.404218 7.727266 6.302893 31 C 8.919023 9.263524 10.705953 9.041178 7.719971 32 H 1.093359 2.820342 2.635226 2.149360 2.110248 33 H 2.842426 1.091644 3.462444 4.184416 2.624806 34 H 2.746523 1.088993 2.863150 4.224723 3.072812 35 H 2.167592 4.191802 3.541581 1.090539 2.755589 36 H 2.171098 4.245366 2.704026 1.092559 3.447546 37 H 2.163677 4.706088 4.017847 1.092469 2.726476 38 H 3.224586 2.424557 2.713165 3.780779 3.755258 39 H 3.755033 3.880178 2.130427 3.634307 4.939177 40 H 5.160548 5.067836 3.424308 5.641132 6.474489 41 H 5.626011 5.705784 3.422490 5.392572 7.024536 42 H 4.988321 2.864148 3.753583 6.272491 5.569419 43 H 4.950306 5.422032 7.181692 5.813821 3.495925 44 H 6.467499 4.458343 4.880259 7.254480 7.021441 45 H 6.339245 6.919083 8.607165 6.863821 4.846422 46 H 4.582375 5.067852 6.149101 4.724479 3.726263 47 H 8.289645 8.741638 10.415491 8.631240 6.866297 48 H 7.054025 7.384093 8.514261 7.062083 6.144199 16 17 18 19 20 16 C 0.000000 17 C 2.370085 0.000000 18 C 6.630715 6.796907 0.000000 19 C 1.383846 2.783051 7.992443 0.000000 20 C 2.756274 1.390741 8.135795 2.424658 0.000000 21 C 3.512677 4.146618 6.839751 4.231896 4.779593 22 C 6.655653 7.280785 1.367549 8.011094 8.551018 23 C 2.364922 2.384054 8.635444 1.385991 1.384948 24 C 7.900847 7.770062 1.475744 9.254319 9.142906 25 C 4.684233 4.171545 7.312607 5.295362 4.834134 26 C 9.124067 9.134470 2.510065 10.489397 10.501797 27 C 8.074603 7.529780 2.484111 9.380885 8.907791 28 C 10.313462 10.123270 3.780514 11.671450 11.503436 29 C 9.393397 8.695322 3.763722 10.681466 10.061682 30 C 10.435481 9.928575 4.269755 11.760120 11.305783 31 C 11.783232 11.147938 5.704894 13.092845 12.514673 32 H 2.751505 3.851442 4.310064 3.981718 4.821710 33 H 4.138131 4.472272 3.620609 5.461080 5.724179 34 H 2.923466 4.159882 4.699748 4.202292 5.157368 35 H 4.564182 3.834476 4.109821 5.586112 4.990597 36 H 3.375097 3.006557 5.356421 4.162177 3.855403 37 H 4.556682 4.631915 4.321716 5.525192 5.585634 38 H 3.997102 2.871550 4.913926 5.044916 4.185902 39 H 3.350868 1.082976 6.587641 3.865992 2.145360 40 H 2.151580 3.865441 8.647578 1.082444 3.409960 41 H 3.839321 2.163328 8.902270 3.399904 1.083118 42 H 3.414487 4.633771 7.091181 4.060880 5.147225 43 H 7.572941 8.317852 2.212451 8.918117 9.575243 44 H 5.568556 4.710331 8.038573 6.063172 5.264036 45 H 9.261710 9.535505 2.740426 10.627751 10.875746 46 H 7.298124 6.559232 2.673383 8.562123 7.928781 47 H 11.252584 11.158181 4.654804 12.618281 12.536106 48 H 9.719024 8.766167 4.630883 10.953173 10.100143 21 22 23 24 25 21 C 0.000000 22 C 6.888086 0.000000 23 C 4.793391 8.844436 0.000000 24 C 7.844229 2.537960 9.783649 0.000000 25 C 2.091312 7.716543 5.336680 8.017354 0.000000 26 C 8.967893 3.031273 11.090774 1.400556 9.218569 27 C 7.915919 3.763909 9.722104 1.400308 7.727526 28 C 9.998933 4.411478 12.189353 2.421717 10.038226 29 C 9.063771 4.946829 10.952465 2.422046 8.682992 30 C 10.043081 5.208054 12.128046 2.794195 9.796288 31 C 11.275277 6.619245 13.399730 4.229356 10.877146 32 H 4.832792 4.221107 4.846802 5.693978 5.970372 33 H 3.238766 3.841808 6.110338 4.618860 3.884807 34 H 2.644326 4.519865 5.146033 5.958659 4.136189 35 H 6.343901 4.880531 5.735394 4.918178 6.513925 36 H 6.019861 5.791851 4.337356 6.413087 6.495320 37 H 6.910641 4.657283 5.955426 5.393272 7.551909 38 H 3.704861 5.656769 5.086610 5.589963 3.184513 39 H 4.595916 7.261793 3.369113 7.390104 4.182130 40 H 4.722514 8.516337 2.161396 9.973979 6.026080 41 H 5.583897 9.420839 2.144256 9.812239 5.307730 42 H 1.080323 6.935758 4.876157 8.214704 3.150656 43 H 7.627111 1.079887 9.814680 2.942869 8.521221 44 H 3.135583 8.553676 5.899718 8.607521 1.080413 45 H 9.181724 2.743909 11.344397 2.162253 9.657166 46 H 7.228330 4.026162 8.808041 2.146607 6.921022 47 H 10.897857 5.074446 13.184775 3.404361 10.999532 48 H 9.332829 5.885231 11.093830 3.405008 8.714446 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385491 2.788427 0.000000 29 C 2.788809 1.385919 2.426269 0.000000 30 C 2.408160 2.407835 1.399937 1.399334 0.000000 31 C 3.719973 3.720232 2.453980 2.454101 1.435161 32 H 6.804103 6.149118 8.073935 7.527608 8.391049 33 H 5.757116 4.832374 6.832328 6.070727 6.967504 34 H 7.023432 6.365750 8.231111 7.675749 8.519180 35 H 6.213343 4.760054 7.164386 5.940845 7.048194 36 H 7.670764 6.421307 8.739531 7.660077 8.736043 37 H 6.494138 5.652274 7.608116 6.899095 7.785904 38 H 6.948500 5.180742 7.790492 6.257047 7.491166 39 H 8.783081 6.971720 9.664111 8.044596 9.336997 40 H 11.151007 10.208150 12.381801 11.535994 12.559209 41 H 11.194032 9.449548 12.122886 10.524813 11.819715 42 H 9.270044 8.452257 10.383232 9.657691 10.560016 43 H 2.928931 4.300093 4.257612 5.300729 5.283180 44 H 9.812483 8.167255 10.524897 9.003744 10.156199 45 H 1.084248 3.402159 2.131650 3.872896 3.385062 46 H 3.392297 1.083442 3.871816 2.145999 3.393267 47 H 2.146704 3.872377 1.083967 3.408248 2.157685 48 H 3.872875 2.147690 3.408227 1.084073 2.156874 31 32 33 34 35 31 C 0.000000 32 H 9.797700 0.000000 33 H 8.281966 3.311217 0.000000 34 H 9.883559 2.593382 1.778226 0.000000 35 H 8.297455 3.058453 4.284364 4.731407 0.000000 36 H 10.023638 2.492636 4.743952 4.530352 1.775878 37 H 9.104685 2.474189 4.898421 4.856645 1.774419 38 H 8.658235 4.034898 2.573421 3.479355 3.481953 39 H 10.487378 4.307481 4.508603 4.617157 3.520885 40 H 13.918653 4.511670 6.141227 4.677739 6.461503 41 H 12.965032 5.797789 6.571317 6.157158 5.546721 42 H 11.840427 4.756755 3.631688 2.540395 6.742960 43 H 6.623091 5.156375 4.672153 5.294109 5.938613 44 H 11.141949 6.907352 4.775161 5.187866 7.120717 45 H 4.583562 6.828780 6.010132 7.075020 6.646761 46 H 4.597263 5.589448 4.289596 5.832235 3.956622 47 H 2.675896 8.947875 7.745908 9.088327 8.165123 48 H 2.675795 8.059616 6.522724 8.179735 6.185101 36 37 38 39 40 36 H 0.000000 37 H 1.772335 0.000000 38 H 3.979737 4.815914 0.000000 39 H 3.152974 4.692004 2.392698 0.000000 40 H 4.969870 6.178557 6.022486 4.948359 0.000000 41 H 4.520601 6.287228 4.732772 2.493902 4.298079 42 H 6.246268 7.043188 4.522359 5.254479 4.319873 43 H 6.830400 5.623827 6.645318 8.319622 9.356087 44 H 7.182908 8.307986 3.708254 4.556433 6.824821 45 H 7.951777 6.658452 7.499661 9.294815 11.201551 46 H 5.628492 5.095958 4.223784 5.945044 9.441713 47 H 9.708079 8.494986 8.836229 10.724896 13.291345 48 H 7.929566 7.345579 6.313364 8.009930 11.865009 41 42 43 44 45 41 H 0.000000 42 H 6.042248 0.000000 43 H 10.464034 7.606756 0.000000 44 H 5.537890 4.166586 9.361372 0.000000 45 H 11.637667 9.361967 2.293667 10.332781 0.000000 46 H 8.426449 7.833776 4.767035 7.330689 4.294986 47 H 13.175914 11.235543 4.714005 11.496428 2.454675 48 H 10.460342 10.020210 6.316864 8.912183 4.956932 46 47 48 46 H 0.000000 47 H 4.955771 0.000000 48 H 2.478074 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833943 0.0627043 0.0596587 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8785050357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8363899902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000012 0.000075 -0.000007 Rot= 1.000000 0.000013 0.000005 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2419 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3363 454. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99622172 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009780 -0.000000914 0.000011297 2 9 -0.000003347 -0.000002908 0.000006551 3 9 -0.000007942 0.000001897 -0.000003897 4 8 -0.000021800 0.000004871 0.000001905 5 7 -0.000011649 0.000011397 -0.000002768 6 7 -0.000009373 0.000002112 -0.000015270 7 7 0.000002423 0.000001202 0.000016399 8 7 -0.000016396 0.000013362 0.000010206 9 7 0.000011669 -0.000001355 -0.000004219 10 6 0.000000578 0.000003059 -0.000004212 11 6 0.000000346 0.000000194 0.000001495 12 6 0.000001229 -0.000010733 -0.000002356 13 6 0.000004025 -0.000004924 0.000035613 14 6 0.000000807 0.000009963 0.000012128 15 6 -0.000000826 -0.000006256 -0.000024769 16 6 0.000013581 0.000004978 -0.000029725 17 6 -0.000008027 0.000000912 -0.000009765 18 6 0.000023956 -0.000003582 0.000012815 19 6 -0.000019304 -0.000001809 -0.000011083 20 6 0.000011019 0.000007576 -0.000005824 21 6 0.000008446 -0.000007697 0.000012894 22 6 -0.000011681 -0.000001261 -0.000011613 23 6 0.000005826 -0.000004877 0.000025299 24 6 -0.000009426 0.000001297 -0.000006352 25 6 0.000017290 -0.000010603 -0.000013148 26 6 -0.000013865 -0.000009872 0.000000414 27 6 -0.000000052 -0.000005813 0.000027936 28 6 0.000019880 0.000009630 -0.000019760 29 6 0.000002676 0.000010099 -0.000018517 30 6 -0.000001775 -0.000013221 0.000018007 31 6 -0.000011394 0.000010898 -0.000000817 32 1 -0.000002472 -0.000001551 -0.000004789 33 1 -0.000001055 0.000002578 -0.000001000 34 1 0.000007055 -0.000002989 0.000001669 35 1 -0.000000049 0.000001254 -0.000007607 36 1 -0.000000606 -0.000000374 -0.000004624 37 1 0.000002057 -0.000000787 -0.000004510 38 1 0.000009902 -0.000004205 0.000007717 39 1 -0.000001324 0.000005531 -0.000000296 40 1 0.000003329 0.000000114 0.000000641 41 1 0.000001395 0.000003646 0.000002269 42 1 0.000004245 -0.000010106 0.000002861 43 1 -0.000000695 -0.000003089 -0.000001800 44 1 -0.000001462 0.000002837 0.000007345 45 1 -0.000000235 -0.000002785 -0.000004135 46 1 -0.000003420 0.000003825 -0.000003891 47 1 -0.000003588 -0.000001688 -0.000003534 48 1 0.000000250 0.000000166 0.000004819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035613 RMS 0.000009672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029683 RMS 0.000005333 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.03D-08 DEPred=-7.08D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 3.99D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00343 0.00530 0.00691 0.00751 Eigenvalues --- 0.00927 0.01017 0.01268 0.01510 0.01639 Eigenvalues --- 0.01701 0.01759 0.01785 0.01841 0.02020 Eigenvalues --- 0.02093 0.02106 0.02154 0.02159 0.02175 Eigenvalues --- 0.02189 0.02195 0.02204 0.02215 0.02218 Eigenvalues --- 0.02219 0.02245 0.02251 0.02277 0.02286 Eigenvalues --- 0.02295 0.02421 0.02500 0.02504 0.02540 Eigenvalues --- 0.02697 0.03785 0.03840 0.04897 0.05070 Eigenvalues --- 0.05442 0.05611 0.05683 0.05869 0.06443 Eigenvalues --- 0.07171 0.07591 0.08325 0.09287 0.12700 Eigenvalues --- 0.14742 0.15878 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16028 0.16058 0.16073 0.16205 0.16953 Eigenvalues --- 0.17575 0.18958 0.20293 0.21981 0.22342 Eigenvalues --- 0.22756 0.23124 0.23562 0.23704 0.23978 Eigenvalues --- 0.24195 0.24510 0.24903 0.24932 0.24985 Eigenvalues --- 0.25016 0.25219 0.25625 0.25900 0.27000 Eigenvalues --- 0.27566 0.28540 0.28955 0.29445 0.30280 Eigenvalues --- 0.31333 0.32643 0.32754 0.33490 0.34488 Eigenvalues --- 0.34531 0.34580 0.34645 0.34847 0.35200 Eigenvalues --- 0.35369 0.35490 0.35494 0.35543 0.35602 Eigenvalues --- 0.35668 0.35758 0.35866 0.36000 0.36049 Eigenvalues --- 0.36297 0.39340 0.40337 0.41966 0.42560 Eigenvalues --- 0.43077 0.43414 0.44946 0.45789 0.46598 Eigenvalues --- 0.46753 0.47092 0.47608 0.47629 0.47782 Eigenvalues --- 0.48172 0.48333 0.49533 0.50261 0.52125 Eigenvalues --- 0.52799 0.53396 0.54908 0.56724 0.61120 Eigenvalues --- 0.62776 0.65595 1.28279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.00513846D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53084 -0.28620 -0.18363 -0.11672 0.05572 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00100406 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29752 0.00001 0.00002 0.00004 0.00006 3.29759 R2 3.24192 -0.00001 -0.00002 -0.00001 -0.00003 3.24189 R3 2.55530 0.00001 -0.00001 0.00002 0.00001 2.55531 R4 2.53435 0.00001 -0.00001 -0.00000 -0.00001 2.53434 R5 2.65843 -0.00001 0.00000 -0.00003 -0.00003 2.65839 R6 1.83772 -0.00001 0.00000 -0.00002 -0.00001 1.83771 R7 2.55772 -0.00001 -0.00005 0.00000 -0.00004 2.55767 R8 2.73941 0.00000 0.00002 -0.00002 -0.00000 2.73941 R9 2.53313 -0.00001 0.00001 -0.00001 -0.00000 2.53312 R10 2.45182 0.00000 0.00002 -0.00001 0.00001 2.45183 R11 2.60644 0.00002 -0.00000 0.00004 0.00004 2.60648 R12 2.49801 -0.00001 0.00001 -0.00002 -0.00001 2.49800 R13 2.50128 0.00002 0.00001 0.00001 0.00003 2.50131 R14 2.56123 0.00002 0.00000 0.00003 0.00004 2.56127 R15 2.19208 0.00001 0.00001 0.00000 0.00002 2.19209 R16 2.94489 -0.00000 -0.00002 0.00003 0.00001 2.94490 R17 2.92721 -0.00000 0.00000 -0.00002 -0.00001 2.92720 R18 2.90271 -0.00000 -0.00001 0.00001 0.00001 2.90272 R19 2.89536 -0.00001 -0.00002 -0.00001 -0.00003 2.89533 R20 2.84885 -0.00000 -0.00002 -0.00000 -0.00002 2.84883 R21 2.06615 -0.00000 -0.00001 -0.00000 -0.00001 2.06614 R22 2.06291 -0.00000 -0.00001 0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00001 -0.00001 -0.00001 2.05789 R24 2.63416 -0.00001 -0.00001 -0.00001 -0.00002 2.63413 R25 2.63583 0.00001 0.00001 0.00002 0.00003 2.63586 R26 2.06082 0.00000 0.00001 0.00000 0.00001 2.06083 R27 2.06464 0.00000 -0.00001 0.00000 -0.00000 2.06463 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61509 0.00001 -0.00001 0.00002 0.00000 2.61509 R30 2.62812 -0.00001 -0.00000 -0.00002 -0.00002 2.62810 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58429 -0.00001 0.00000 -0.00002 -0.00002 2.58427 R33 2.78875 -0.00001 -0.00001 -0.00001 -0.00003 2.78872 R34 2.61914 -0.00001 0.00002 -0.00002 -0.00001 2.61914 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61717 0.00001 0.00001 0.00002 0.00002 2.61720 R37 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04680 R38 2.04151 0.00000 -0.00001 0.00001 -0.00000 2.04151 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64667 -0.00000 0.00001 -0.00001 0.00000 2.64667 R41 2.64620 -0.00002 -0.00000 -0.00001 -0.00001 2.64619 R42 2.04169 0.00000 -0.00001 0.00000 -0.00000 2.04168 R43 2.61820 0.00002 0.00002 0.00002 0.00004 2.61824 R44 2.04893 -0.00000 -0.00001 0.00000 -0.00001 2.04892 R45 2.61901 0.00001 -0.00000 0.00001 0.00000 2.61901 R46 2.04741 0.00000 0.00000 0.00001 0.00001 2.04742 R47 2.64550 -0.00001 0.00000 -0.00002 -0.00002 2.64548 R48 2.04840 -0.00000 -0.00001 -0.00001 -0.00001 2.04839 R49 2.64436 0.00000 0.00002 0.00000 0.00002 2.64438 R50 2.04860 -0.00001 -0.00001 -0.00001 -0.00001 2.04859 R51 2.71206 0.00000 -0.00002 0.00001 -0.00001 2.71205 A1 1.56204 0.00000 -0.00002 0.00000 -0.00002 1.56202 A2 1.87483 0.00000 -0.00006 0.00003 -0.00002 1.87481 A3 2.09761 -0.00001 0.00006 -0.00005 0.00001 2.09762 A4 1.91104 0.00001 -0.00001 0.00003 0.00002 1.91106 A5 2.26763 0.00000 0.00001 0.00002 0.00003 2.26766 A6 1.95226 -0.00001 -0.00005 0.00001 -0.00004 1.95222 A7 1.79220 0.00000 -0.00002 0.00002 0.00000 1.79221 A8 1.79127 -0.00001 -0.00008 0.00005 -0.00003 1.79124 A9 1.87557 0.00000 0.00003 -0.00002 0.00002 1.87559 A10 1.90165 -0.00000 0.00008 -0.00007 0.00001 1.90166 A11 1.92932 -0.00001 0.00003 -0.00008 -0.00005 1.92927 A12 1.92502 -0.00001 -0.00006 0.00002 -0.00005 1.92497 A13 1.91081 0.00000 -0.00007 0.00006 -0.00001 1.91080 A14 1.92100 0.00001 -0.00002 0.00009 0.00007 1.92108 A15 1.94510 0.00001 0.00003 0.00002 0.00005 1.94515 A16 1.96077 -0.00000 -0.00000 -0.00001 -0.00002 1.96075 A17 1.85602 -0.00000 -0.00006 0.00002 -0.00004 1.85599 A18 1.92601 -0.00001 -0.00001 -0.00003 -0.00004 1.92596 A19 1.89800 -0.00000 0.00001 -0.00000 0.00000 1.89800 A20 1.87423 0.00000 0.00003 0.00002 0.00004 1.87428 A21 1.93201 -0.00000 0.00000 -0.00002 -0.00002 1.93200 A22 1.89686 -0.00000 0.00004 -0.00007 -0.00003 1.89684 A23 1.87793 0.00000 -0.00000 0.00006 0.00006 1.87799 A24 1.90051 0.00000 0.00002 -0.00001 0.00000 1.90051 A25 1.94868 -0.00000 -0.00004 0.00003 -0.00000 1.94868 A26 1.90705 -0.00000 -0.00002 0.00000 -0.00002 1.90703 A27 2.14451 0.00003 -0.00002 0.00013 0.00011 2.14462 A28 2.10717 -0.00002 0.00003 -0.00010 -0.00007 2.10710 A29 2.03148 -0.00001 -0.00000 -0.00003 -0.00004 2.03145 A30 1.92583 0.00000 0.00002 0.00001 0.00003 1.92586 A31 1.92859 0.00000 -0.00001 0.00002 0.00001 1.92860 A32 1.91844 -0.00000 -0.00002 0.00000 -0.00002 1.91842 A33 1.90018 -0.00000 0.00000 -0.00001 -0.00001 1.90017 A34 1.89800 -0.00000 0.00001 -0.00001 0.00000 1.89800 A35 1.89215 -0.00000 0.00000 -0.00001 -0.00001 1.89214 A36 1.98578 -0.00000 0.00003 -0.00002 0.00001 1.98579 A37 2.11338 -0.00001 -0.00003 -0.00001 -0.00004 2.11335 A38 2.18398 0.00001 -0.00000 0.00003 0.00002 2.18400 A39 2.08222 0.00000 -0.00002 0.00003 0.00000 2.08222 A40 2.04242 -0.00001 0.00002 -0.00005 -0.00004 2.04239 A41 2.15853 0.00001 0.00001 0.00002 0.00003 2.15856 A42 2.13257 0.00000 0.00000 0.00001 0.00002 2.13258 A43 2.06025 -0.00000 0.00001 -0.00002 -0.00001 2.06024 A44 2.09035 -0.00000 -0.00002 0.00001 -0.00001 2.09034 A45 2.00374 0.00000 0.00003 -0.00001 0.00002 2.00376 A46 2.07389 -0.00000 0.00000 0.00001 0.00001 2.07390 A47 2.20548 0.00000 -0.00003 0.00000 -0.00003 2.20545 A48 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 A49 2.11169 -0.00000 0.00001 -0.00001 0.00000 2.11169 A50 2.12496 0.00000 -0.00001 0.00001 -0.00000 2.12496 A51 2.06625 0.00000 -0.00000 0.00001 0.00001 2.06626 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00001 2.12001 A53 2.09692 0.00000 0.00001 -0.00000 0.00000 2.09692 A54 1.92754 -0.00000 0.00006 -0.00005 0.00000 1.92754 A55 2.14151 -0.00001 -0.00006 -0.00002 -0.00007 2.14144 A56 2.21411 0.00001 0.00000 0.00007 0.00007 2.21419 A57 1.92094 0.00001 0.00001 0.00002 0.00002 1.92096 A58 2.11075 -0.00000 0.00001 -0.00000 0.00001 2.11076 A59 2.25140 -0.00000 -0.00002 -0.00002 -0.00004 2.25137 A60 2.06821 0.00000 0.00000 0.00002 0.00002 2.06823 A61 2.08398 -0.00000 0.00000 -0.00001 -0.00000 2.08398 A62 2.13100 -0.00000 -0.00001 -0.00001 -0.00002 2.13098 A63 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08482 -0.00000 -0.00002 0.00001 -0.00002 2.08480 A65 2.07745 -0.00000 0.00002 -0.00001 0.00002 2.07747 A66 2.00259 -0.00000 0.00006 -0.00005 0.00001 2.00260 A67 2.12364 0.00000 -0.00004 0.00003 -0.00001 2.12364 A68 2.15693 -0.00000 -0.00002 0.00002 -0.00000 2.15693 A69 2.10727 0.00000 -0.00001 -0.00000 -0.00001 2.10726 A70 2.10188 -0.00000 -0.00001 -0.00001 -0.00002 2.10186 A71 2.07397 0.00000 0.00002 0.00001 0.00003 2.07400 A72 2.10752 0.00001 -0.00000 0.00001 0.00001 2.10753 A73 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A74 2.09791 -0.00000 0.00000 -0.00001 -0.00001 2.09790 A75 2.08852 -0.00000 -0.00002 0.00000 -0.00002 2.08850 A76 2.09899 -0.00000 0.00001 -0.00001 0.00001 2.09900 A77 2.09566 0.00000 0.00001 0.00000 0.00001 2.09567 A78 2.08827 -0.00000 -0.00002 -0.00001 -0.00004 2.08824 A79 2.09984 0.00000 0.00001 0.00001 0.00002 2.09986 A80 2.09507 0.00000 0.00002 -0.00000 0.00001 2.09508 A81 2.09730 0.00000 0.00004 0.00000 0.00004 2.09734 A82 2.09249 0.00000 -0.00003 0.00000 -0.00003 2.09246 A83 2.09339 -0.00000 -0.00000 -0.00000 -0.00001 2.09339 A84 3.14167 -0.00001 0.00035 -0.00036 -0.00002 3.14165 A85 3.14085 0.00001 -0.00008 0.00060 0.00053 3.14138 D1 0.00692 -0.00000 0.00002 -0.00011 -0.00009 0.00683 D2 3.13884 -0.00000 -0.00005 0.00001 -0.00003 3.13880 D3 -0.00529 0.00000 0.00000 0.00006 0.00006 -0.00523 D4 3.12275 -0.00000 -0.00007 0.00002 -0.00005 3.12270 D5 -2.84418 0.00001 -0.00036 0.00040 0.00004 -2.84414 D6 -0.75840 0.00000 -0.00037 0.00037 0.00000 -0.75840 D7 1.35470 0.00001 -0.00032 0.00039 0.00007 1.35477 D8 3.03754 -0.00000 0.00040 -0.00009 0.00031 3.03784 D9 0.00984 -0.00000 -0.00009 -0.00006 -0.00014 0.00970 D10 -1.02737 -0.00000 0.00022 -0.00016 0.00006 -1.02731 D11 1.05908 -0.00000 0.00027 -0.00023 0.00004 1.05912 D12 3.12217 -0.00000 0.00027 -0.00023 0.00004 3.12221 D13 1.97406 0.00000 0.00081 -0.00020 0.00061 1.97467 D14 -2.22268 -0.00000 0.00086 -0.00027 0.00059 -2.22209 D15 -0.15959 -0.00000 0.00086 -0.00027 0.00059 -0.15900 D16 -0.01600 0.00000 0.00012 0.00001 0.00013 -0.01587 D17 3.13222 -0.00000 -0.00006 -0.00001 -0.00008 3.13214 D18 -3.02913 0.00000 -0.00043 0.00005 -0.00038 -3.02950 D19 0.11909 -0.00000 -0.00061 0.00003 -0.00058 0.11851 D20 -0.00645 0.00000 -0.00003 0.00013 0.00009 -0.00636 D21 -3.13791 0.00000 0.00004 -0.00000 0.00004 -3.13787 D22 0.00225 -0.00000 0.00003 -0.00008 -0.00005 0.00221 D23 -3.12657 -0.00000 0.00010 -0.00007 0.00004 -3.12653 D24 -0.00078 0.00000 0.00003 0.00009 0.00011 -0.00067 D25 3.13555 0.00000 0.00005 -0.00000 0.00005 3.13560 D26 0.01435 -0.00000 -0.00009 0.00004 -0.00005 0.01430 D27 -3.13421 0.00000 0.00009 0.00007 0.00016 -3.13405 D28 -0.00840 -0.00000 0.00004 -0.00008 -0.00004 -0.00844 D29 3.13857 0.00000 0.00002 0.00001 0.00003 3.13859 D30 -0.92153 0.00000 0.00016 -0.00009 0.00007 -0.92146 D31 1.25025 -0.00000 0.00017 -0.00013 0.00004 1.25029 D32 -2.98732 0.00000 0.00017 -0.00011 0.00006 -2.98726 D33 -2.99233 0.00001 0.00007 -0.00000 0.00007 -2.99225 D34 -0.82055 0.00000 0.00008 -0.00004 0.00004 -0.82051 D35 1.22507 0.00000 0.00008 -0.00002 0.00006 1.22513 D36 1.17456 -0.00000 0.00018 -0.00017 0.00002 1.17458 D37 -2.93685 -0.00001 0.00019 -0.00020 -0.00001 -2.93686 D38 -0.89123 -0.00000 0.00019 -0.00018 0.00001 -0.89122 D39 1.23021 -0.00000 0.00011 -0.00009 0.00002 1.23023 D40 -0.85405 0.00000 0.00005 0.00001 0.00006 -0.85398 D41 -2.96125 0.00000 0.00009 -0.00001 0.00008 -2.96117 D42 -2.99818 -0.00001 0.00017 -0.00015 0.00002 -2.99816 D43 1.20075 -0.00000 0.00011 -0.00004 0.00006 1.20081 D44 -0.90646 -0.00000 0.00014 -0.00006 0.00008 -0.90638 D45 -0.88796 -0.00000 0.00003 -0.00000 0.00003 -0.88794 D46 -2.97222 0.00000 -0.00003 0.00010 0.00007 -2.97215 D47 1.20376 0.00000 0.00000 0.00009 0.00009 1.20385 D48 -3.07170 -0.00000 0.00030 -0.00007 0.00023 -3.07147 D49 0.06330 0.00000 0.00041 -0.00005 0.00036 0.06366 D50 1.14859 -0.00000 0.00028 -0.00004 0.00024 1.14883 D51 -1.99960 0.00000 0.00039 -0.00002 0.00038 -1.99922 D52 -0.97013 -0.00000 0.00041 -0.00016 0.00026 -0.96988 D53 2.16486 0.00000 0.00053 -0.00013 0.00039 2.16526 D54 1.11891 -0.00000 0.00009 -0.00019 -0.00010 1.11881 D55 -0.98348 -0.00000 0.00008 -0.00020 -0.00012 -0.98360 D56 -3.07113 -0.00000 0.00010 -0.00020 -0.00010 -3.07123 D57 -1.07228 0.00000 0.00007 -0.00016 -0.00009 -1.07236 D58 3.10852 -0.00000 0.00007 -0.00017 -0.00010 3.10842 D59 1.02087 -0.00000 0.00009 -0.00017 -0.00009 1.02079 D60 -3.12383 -0.00000 0.00004 -0.00016 -0.00012 -3.12395 D61 1.05696 -0.00000 0.00003 -0.00017 -0.00013 1.05683 D62 -1.03068 -0.00000 0.00006 -0.00017 -0.00012 -1.03080 D63 1.92955 -0.00000 0.00022 -0.00000 0.00022 1.92977 D64 -1.22287 -0.00000 0.00015 0.00013 0.00028 -1.22259 D65 -2.17134 0.00000 0.00026 -0.00001 0.00024 -2.17110 D66 0.95942 0.00000 0.00018 0.00012 0.00030 0.95973 D67 -0.10518 -0.00000 0.00028 -0.00003 0.00025 -0.10493 D68 3.02558 0.00000 0.00020 0.00011 0.00031 3.02589 D69 -0.00475 0.00000 0.00001 0.00011 0.00012 -0.00463 D70 3.13071 0.00000 0.00007 0.00005 0.00012 3.13083 D71 -3.14001 0.00000 -0.00010 0.00009 -0.00001 -3.14003 D72 -0.00456 0.00000 -0.00004 0.00003 -0.00001 -0.00457 D73 -3.13261 -0.00000 -0.00005 -0.00008 -0.00012 -3.13273 D74 0.01644 -0.00000 -0.00005 -0.00009 -0.00014 0.01630 D75 0.00280 -0.00000 0.00006 -0.00005 0.00001 0.00281 D76 -3.13134 -0.00000 0.00005 -0.00006 -0.00001 -3.13135 D77 3.13846 -0.00000 0.00006 -0.00004 0.00002 3.13848 D78 -0.00163 -0.00000 0.00005 -0.00003 0.00002 -0.00161 D79 0.00287 0.00000 0.00000 0.00002 0.00002 0.00289 D80 -3.13722 0.00000 -0.00001 0.00003 0.00002 -3.13720 D81 0.00045 -0.00000 -0.00004 0.00003 -0.00001 0.00044 D82 -3.14079 0.00000 0.00000 0.00001 0.00002 -3.14078 D83 3.13447 0.00000 -0.00003 0.00004 0.00000 3.13448 D84 -0.00677 0.00000 0.00001 0.00003 0.00004 -0.00674 D85 0.00297 -0.00000 -0.00002 -0.00000 -0.00002 0.00294 D86 -3.12367 0.00000 0.00006 0.00004 0.00010 -3.12356 D87 3.13066 -0.00000 -0.00009 -0.00002 -0.00011 3.13055 D88 0.00403 0.00000 -0.00001 0.00003 0.00001 0.00405 D89 -2.92988 0.00001 0.00115 0.00031 0.00147 -2.92841 D90 0.21335 0.00001 0.00105 0.00035 0.00140 0.21475 D91 0.22611 0.00001 0.00123 0.00033 0.00156 0.22767 D92 -2.91385 0.00001 0.00113 0.00037 0.00150 -2.91235 D93 -3.14123 0.00000 -0.00004 0.00002 -0.00001 -3.14124 D94 0.00072 -0.00000 0.00002 -0.00005 -0.00002 0.00070 D95 -0.00116 -0.00000 -0.00003 0.00001 -0.00002 -0.00117 D96 3.14080 -0.00000 0.00003 -0.00006 -0.00003 3.14077 D97 3.13964 -0.00000 0.00006 -0.00004 0.00001 3.13966 D98 -0.00231 0.00000 -0.00000 0.00003 0.00002 -0.00229 D99 -0.00229 -0.00000 0.00001 -0.00003 -0.00002 -0.00231 D100 3.13894 0.00000 -0.00005 0.00004 -0.00001 3.13893 D101 -3.13074 -0.00000 -0.00002 -0.00000 -0.00002 -3.13076 D102 0.02377 -0.00000 0.00004 0.00000 0.00004 0.02382 D103 0.00923 -0.00000 0.00008 -0.00004 0.00004 0.00927 D104 -3.11944 0.00000 0.00014 -0.00004 0.00011 -3.11934 D105 3.13288 0.00000 0.00003 0.00001 0.00004 3.13292 D106 -0.00613 0.00000 0.00003 0.00000 0.00003 -0.00609 D107 -0.00712 0.00000 -0.00007 0.00005 -0.00002 -0.00714 D108 3.13706 0.00000 -0.00007 0.00004 -0.00003 3.13703 D109 -0.00515 -0.00000 -0.00005 0.00001 -0.00004 -0.00519 D110 -3.14016 0.00000 0.00002 0.00000 0.00002 -3.14014 D111 3.12372 -0.00000 -0.00011 0.00001 -0.00010 3.12362 D112 -0.01129 -0.00000 -0.00004 0.00000 -0.00004 -0.01133 D113 0.00099 -0.00000 0.00002 -0.00002 -0.00000 0.00099 D114 -3.13857 -0.00000 -0.00001 -0.00002 -0.00002 -3.13859 D115 3.13996 -0.00000 0.00002 -0.00002 0.00001 3.13997 D116 0.00041 -0.00000 -0.00001 -0.00001 -0.00002 0.00039 D117 -0.00112 0.00000 0.00000 0.00001 0.00002 -0.00111 D118 -3.13993 0.00000 0.00004 -0.00000 0.00003 -3.13989 D119 3.13389 0.00000 -0.00006 0.00002 -0.00004 3.13385 D120 -0.00491 0.00000 -0.00003 0.00000 -0.00003 -0.00494 D121 0.00320 -0.00000 0.00001 -0.00001 0.00000 0.00320 D122 -3.14119 -0.00000 -0.00002 0.00001 -0.00001 -3.14120 D123 -3.14043 0.00000 0.00004 -0.00001 0.00003 -3.14040 D124 -0.00162 -0.00000 0.00001 0.00000 0.00001 -0.00162 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006338 0.000006 NO RMS Displacement 0.001004 0.000004 NO Predicted change in Energy=-3.858312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763329 -1.700968 2.596025 2 9 0 -3.549928 -1.000547 1.766021 3 9 0 -6.991616 -0.957033 -1.399977 4 8 0 -0.814763 0.237370 -1.265225 5 7 0 -2.120004 2.019048 0.701410 6 7 0 1.555945 -1.052371 0.249707 7 7 0 -1.850364 2.725763 -0.420958 8 7 0 -3.659344 3.572363 0.625413 9 7 0 8.633741 0.988632 -1.671161 10 6 0 -1.514222 -0.222016 -0.134431 11 6 0 -0.878575 -1.580498 0.288670 12 6 0 -1.367704 0.817550 1.004541 13 6 0 -2.998742 -0.432855 -0.467903 14 6 0 -0.818734 -2.561325 -0.886857 15 6 0 0.489637 -1.408025 0.897693 16 6 0 -3.943123 -0.806400 0.486889 17 6 0 -3.470712 -0.247015 -1.767241 18 6 0 2.659212 -0.984054 1.074672 19 6 0 -5.286126 -0.988830 0.207423 20 6 0 -4.809801 -0.419414 -2.100784 21 6 0 -3.204042 2.529851 1.302082 22 6 0 2.417750 -1.300227 2.383066 23 6 0 -5.695208 -0.787407 -1.101409 24 6 0 3.954352 -0.574006 0.498262 25 6 0 -2.800566 3.644726 -0.420665 26 6 0 5.152230 -0.724453 1.208200 27 6 0 3.991247 -0.019520 -0.787049 28 6 0 6.357749 -0.322142 0.656376 29 6 0 5.191362 0.384289 -1.350468 30 6 0 6.380224 0.235348 -0.627563 31 6 0 7.626478 0.651812 -1.204697 32 1 0 -1.530002 -1.997492 1.061443 33 1 0 -0.313649 1.081872 1.108382 34 1 0 -1.735821 0.429036 1.952933 35 1 0 -0.160024 -2.178307 -1.667042 36 1 0 -1.814858 -2.714010 -1.308880 37 1 0 -0.436283 -3.526600 -0.547054 38 1 0 -1.013636 1.183959 -1.365840 39 1 0 -2.757876 0.034134 -2.532527 40 1 0 -5.983133 -1.275676 0.984330 41 1 0 -5.163538 -0.272707 -3.113944 42 1 0 -3.612826 2.120716 2.214550 43 1 0 3.102628 -1.307345 3.217960 44 1 0 -2.868586 4.390723 -1.199224 45 1 0 5.152468 -1.170004 2.196667 46 1 0 3.065255 0.093038 -1.338164 47 1 0 7.280470 -0.443411 1.212117 48 1 0 5.211328 0.815241 -2.344994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447885 0.000000 3 F 8.755606 4.676607 0.000000 4 O 4.599650 4.266383 6.292715 0.000000 5 N 5.073628 3.506570 6.083213 2.957311 0.000000 6 N 2.560103 5.326522 8.705822 3.094948 4.811471 7 N 5.960665 4.642928 6.399526 2.824422 1.353463 8 N 7.159006 4.714283 5.976761 4.773713 2.188179 9 N 9.348059 12.814556 15.748362 9.487012 11.060465 10 C 3.850964 2.891700 5.669542 1.406760 2.467382 11 C 2.834475 3.107256 6.372559 2.392343 3.829914 12 C 3.662930 2.940652 6.368613 2.407113 1.449635 13 C 5.014872 2.369915 4.133590 2.419646 2.855048 14 C 3.920918 4.114999 6.398556 2.824158 5.019533 15 C 1.745009 4.151882 7.839121 3.014465 4.312028 16 C 5.234443 1.352211 3.588350 3.734434 3.369412 17 C 6.251334 3.613590 3.610509 2.746035 3.612989 18 C 2.534335 6.247532 9.963086 4.362969 5.656753 19 C 6.542817 2.333184 2.343810 4.864703 4.394960 20 C 7.400147 4.108185 2.353823 4.133987 4.586218 21 C 5.942571 3.577511 5.814224 4.189891 1.340471 22 C 1.715534 6.006974 10.147185 5.111103 5.868285 23 C 7.497887 3.587451 1.341115 4.989563 4.889624 24 C 3.981618 7.622557 11.115945 5.149047 6.607799 25 C 7.097761 5.188613 6.300805 4.033209 2.089269 26 C 4.705539 8.724388 12.422949 6.530539 7.789032 27 C 4.969096 8.021839 11.039832 4.836567 6.612009 28 C 6.079551 9.992678 13.521731 7.446511 8.795197 29 C 6.287335 9.382986 12.256693 6.008526 7.767800 30 C 6.759464 10.289053 13.447100 7.223189 8.786446 31 C 8.190475 11.681931 14.707657 8.451626 10.024794 32 H 2.775290 2.360177 6.080326 3.304475 4.075576 33 H 3.334241 3.904160 7.419181 2.568718 2.075294 34 H 3.346078 2.317245 6.386436 3.352854 2.059623 35 H 4.387958 4.966336 6.945033 2.534883 5.202776 36 H 4.787649 3.924467 5.467549 3.116526 5.151332 37 H 3.827655 4.628828 7.092428 3.850517 5.928557 38 H 5.213136 4.584038 6.349902 0.972474 2.488965 39 H 6.458445 4.491707 4.493288 2.328743 3.847741 40 H 6.949330 2.570452 2.608350 5.836254 5.085176 41 H 8.352929 5.191103 2.597663 4.752870 5.391860 42 H 5.822502 3.153953 5.826969 4.846131 2.128014 43 H 2.452359 6.816066 11.105936 6.150695 6.683847 44 H 8.043844 6.190533 6.755603 4.633885 3.130115 45 H 4.439139 8.714693 12.667279 7.040827 8.080513 46 H 4.898487 7.388677 10.111732 3.883387 5.895447 47 H 6.780103 10.858856 14.518240 8.493144 9.731056 48 H 7.108423 9.846682 12.367128 6.149277 8.029830 6 7 8 9 10 6 N 0.000000 7 N 5.130987 0.000000 8 N 6.980584 2.254780 0.000000 9 N 7.612531 10.700331 12.769880 0.000000 10 C 3.203587 2.980687 4.424503 10.334813 0.000000 11 C 2.491449 4.471223 5.864985 10.046169 1.558376 12 C 3.551634 2.430285 3.603380 10.354591 1.549007 13 C 4.652304 3.361226 4.203987 11.780624 1.536052 14 C 3.034438 5.406905 6.926626 10.127517 2.553862 15 C 1.297454 4.929772 6.487869 8.869577 2.547027 16 C 5.509674 4.204759 4.390135 12.886304 2.574316 17 C 5.475760 3.643544 4.510878 12.167737 2.548440 18 C 1.379287 6.027929 7.803007 6.864844 4.411369 19 C 6.842496 5.098776 4.860619 14.184573 3.864211 20 C 6.815288 4.633812 4.968902 13.523904 3.842701 21 C 6.049569 2.199930 1.323636 12.302383 3.534379 22 C 2.314166 6.502918 7.985145 7.766220 4.791736 23 C 7.380713 5.252447 5.112167 14.449834 4.328436 24 C 2.458246 6.740042 8.670462 5.389333 5.516294 25 C 6.441374 1.321884 1.355365 11.805166 4.085133 26 C 3.736242 7.974614 9.820697 4.831801 6.818847 27 C 2.841187 6.464907 8.569026 4.832264 5.547711 28 C 4.874006 8.821762 10.747570 3.509373 7.912226 29 C 4.223838 7.478796 9.612643 3.509708 6.841871 30 C 5.069664 8.601594 10.653569 2.595163 7.923045 31 C 6.470773 9.732731 11.800368 1.160006 9.244536 32 H 3.327948 4.960774 5.978922 10.940097 2.140718 33 H 2.964405 2.720800 4.198747 9.369650 2.164737 34 H 3.991399 3.305062 3.916983 10.998865 2.197740 35 H 2.808239 5.334780 7.111315 9.346647 2.830163 36 H 4.068482 5.511878 6.830967 11.091168 2.771235 37 H 3.274997 6.411518 7.884039 10.193933 3.500355 38 H 3.770133 1.992505 4.082810 9.654183 1.934870 39 H 5.246938 3.539374 4.827452 11.463941 2.713513 40 H 7.578076 5.921666 5.388164 15.027699 4.725780 41 H 7.554698 5.217290 5.570453 13.929734 4.711430 42 H 6.375365 3.227732 2.152858 12.898014 3.925588 43 H 3.356749 7.351178 8.732532 7.730991 5.807905 44 H 7.162621 2.101086 2.150421 12.004185 4.923967 45 H 4.091390 8.430220 10.129507 5.633743 7.125829 46 H 2.472107 5.651178 7.821865 5.649868 4.745508 47 H 5.836717 9.802180 11.668342 3.492189 8.899934 48 H 4.856158 7.564358 9.752633 3.492424 7.155104 11 12 13 14 15 11 C 0.000000 12 C 2.549972 0.000000 13 C 2.526776 2.528218 0.000000 14 C 1.532144 3.910953 3.075442 0.000000 15 C 1.507534 2.900744 3.870994 2.495306 0.000000 16 C 3.167014 3.088359 1.393922 3.837805 4.492224 17 C 3.567089 3.638505 1.394838 3.628236 4.912655 18 C 3.672802 4.412114 5.890314 4.293190 2.217685 19 C 4.447828 4.387759 2.448938 4.860842 5.831949 20 C 4.744697 4.798037 2.438528 4.689352 6.168651 21 C 4.830090 2.528367 3.457256 6.033342 5.414209 22 C 3.915457 4.551371 6.182131 4.770492 2.436303 23 C 5.075556 5.073283 2.792484 5.193536 6.529462 24 C 4.941066 5.524222 7.021319 5.352601 3.585998 25 C 5.612502 3.475231 4.082668 6.531467 6.172017 26 C 6.160272 6.702894 8.326625 6.589064 4.722653 27 C 5.225800 5.712166 7.009468 5.441199 4.126448 28 C 7.354118 7.816824 9.424446 7.674464 5.972613 29 C 6.587206 6.982487 8.277949 6.709159 5.511155 30 C 7.538364 7.939340 9.404094 7.727458 6.302864 31 C 8.919040 9.263019 10.705824 9.041397 7.719940 32 H 1.093352 2.820291 2.635182 2.149344 2.110267 33 H 2.842409 1.091642 3.462484 4.184373 2.624737 34 H 2.746429 1.088991 2.863262 4.224655 3.072619 35 H 2.167602 4.191779 3.541590 1.090546 2.755587 36 H 2.171092 4.245442 2.704162 1.092557 3.447500 37 H 2.163647 4.706021 4.017925 1.092470 2.726350 38 H 3.224573 2.424526 2.713121 3.780815 3.755235 39 H 3.754725 3.880357 2.130439 3.633856 4.938883 40 H 5.160754 5.067957 3.424313 5.641388 6.474703 41 H 5.625745 5.706043 3.422502 5.392125 7.024284 42 H 4.988400 2.864076 3.754115 6.272733 5.569231 43 H 4.950285 5.422017 7.181715 5.813696 3.495925 44 H 6.467569 4.458339 4.880438 7.254683 7.021410 45 H 6.338961 6.919839 8.607296 6.862881 4.846233 46 H 4.582696 5.065996 6.148657 4.725959 3.726400 47 H 8.289496 8.742084 10.415603 8.630664 6.866204 48 H 7.054266 7.382619 8.513898 7.063215 6.144290 16 17 18 19 20 16 C 0.000000 17 C 2.370060 0.000000 18 C 6.630828 6.796739 0.000000 19 C 1.383849 2.783041 7.992530 0.000000 20 C 2.756255 1.390731 8.135631 2.424653 0.000000 21 C 3.513026 4.147631 6.839370 4.232549 4.780808 22 C 6.655829 7.280679 1.367539 8.011248 8.550920 23 C 2.364921 2.384059 8.635411 1.385987 1.384961 24 C 7.900902 7.769878 1.475729 9.254355 9.142719 25 C 4.684188 4.172291 7.312374 5.295502 4.834983 26 C 9.124278 9.134348 2.510052 10.489552 10.501642 27 C 8.074424 7.529499 2.484080 9.380734 8.907539 28 C 10.313641 10.123151 3.780513 11.671583 11.503284 29 C 9.393212 8.695042 3.763702 10.681302 10.061419 30 C 10.435456 9.928367 4.269717 11.760082 11.305562 31 C 11.783188 11.147733 5.704850 13.092789 12.514452 32 H 2.751721 3.851231 4.310074 3.981861 4.821524 33 H 4.138226 4.472381 3.620371 5.461232 5.724333 34 H 2.923657 4.160118 4.699413 4.202595 5.157697 35 H 4.564361 3.834134 4.109906 5.586179 4.990216 36 H 3.375393 3.006329 5.356432 4.162346 3.855122 37 H 4.557023 4.631662 4.321646 5.525440 5.585368 38 H 3.997003 2.871590 4.913877 5.044833 4.185907 39 H 3.350848 1.082978 6.587369 3.865984 2.145344 40 H 2.151583 3.865430 8.647736 1.082444 3.409960 41 H 3.839302 2.163314 8.902018 3.399903 1.083118 42 H 3.414955 4.634761 7.090654 4.061744 5.148506 43 H 7.573130 8.317771 2.212423 8.918294 9.575176 44 H 5.568455 4.711030 8.038369 6.063229 5.264840 45 H 9.262037 9.535392 2.740397 10.627989 10.875581 46 H 7.297751 6.558857 2.673346 8.561824 7.928474 47 H 11.252856 11.158094 4.654806 12.618488 12.535970 48 H 9.718707 8.765843 4.630862 10.952901 10.099853 21 22 23 24 25 21 C 0.000000 22 C 6.887857 0.000000 23 C 4.794463 8.844469 0.000000 24 C 7.843638 2.537918 9.783583 0.000000 25 C 2.091314 7.716495 5.337244 8.016922 0.000000 26 C 8.968087 3.031370 11.090769 1.400556 9.218996 27 C 7.914287 3.763740 9.721927 1.400301 7.725908 28 C 9.998932 4.411542 12.189341 2.421725 10.038465 29 C 9.062133 4.946695 10.952273 2.422050 8.681353 30 C 10.042232 5.207982 12.127927 2.794171 9.795589 31 C 11.274357 6.619165 13.399602 4.229327 10.876373 32 H 4.832924 4.221092 4.846769 5.693999 5.970394 33 H 3.238601 3.841843 6.110528 4.618442 3.884709 34 H 2.644372 4.519681 5.146404 5.958207 4.136220 35 H 6.344170 4.880505 5.735225 4.918375 6.514110 36 H 6.020385 5.791737 4.337275 6.413202 6.495697 37 H 6.910889 4.657021 5.955399 5.393345 7.552068 38 H 3.705012 5.656844 5.086583 5.589832 3.184627 39 H 4.596944 7.261589 3.369117 7.389825 4.183081 40 H 4.722961 8.516567 2.161392 9.974077 6.026036 41 H 5.585270 9.420661 2.144268 9.811969 5.308830 42 H 1.080321 6.935351 4.877405 8.213973 3.150671 43 H 7.626844 1.079887 9.814744 2.942783 8.521168 44 H 3.135587 8.553657 5.900202 8.607117 1.080413 45 H 9.182617 2.744154 11.344415 2.162238 9.658302 46 H 7.225859 4.025917 8.807777 2.146603 6.918392 47 H 10.898320 5.074574 13.184800 3.404366 11.000279 48 H 9.330568 5.885052 11.093579 3.405011 8.712030 26 27 28 29 30 26 C 0.000000 27 C 2.413676 0.000000 28 C 1.385511 2.788438 0.000000 29 C 2.788839 1.385921 2.426299 0.000000 30 C 2.408156 2.407822 1.399929 1.399345 0.000000 31 C 3.719957 3.720218 2.453946 2.454100 1.435157 32 H 6.803998 6.149267 8.073877 7.527743 8.391066 33 H 5.757482 4.830927 6.832504 6.069407 6.966925 34 H 7.023561 6.364591 8.231112 7.674655 8.518607 35 H 6.212950 4.761071 7.164146 5.941754 7.048481 36 H 7.670354 6.422105 8.739265 7.660829 8.736262 37 H 6.493413 5.653338 7.607605 6.900066 7.786109 38 H 6.948785 5.179982 7.790700 6.256333 7.490933 39 H 8.782839 6.971386 9.663883 8.044268 9.336714 40 H 11.151245 10.208035 12.382009 11.535862 12.559219 41 H 11.193751 9.449266 12.122615 10.524516 11.819418 42 H 9.270055 8.450570 10.383054 9.655995 10.559037 43 H 2.929123 4.299795 4.257716 5.300468 5.283047 44 H 9.812960 8.165625 10.525188 9.002063 10.155511 45 H 1.084242 3.402148 2.131682 3.872919 3.385067 46 H 3.392304 1.083447 3.871832 2.145998 3.393262 47 H 2.146721 3.872382 1.083960 3.408270 2.157680 48 H 3.872898 2.147700 3.408246 1.084067 2.156887 31 32 33 34 35 31 C 0.000000 32 H 9.797720 0.000000 33 H 8.281359 3.311224 0.000000 34 H 9.882960 2.593290 1.778212 0.000000 35 H 8.297768 3.058458 4.284314 4.731342 0.000000 36 H 10.023893 2.492583 4.743997 4.530387 1.775876 37 H 9.104929 2.474198 4.898319 4.856520 1.774426 38 H 8.657985 4.034844 2.573359 3.479327 3.481983 39 H 10.487109 4.307179 4.508683 4.617347 3.520339 40 H 13.918641 4.511911 6.141374 4.678022 6.461665 41 H 12.964739 5.797527 6.571480 6.157509 5.546169 42 H 11.839378 4.756832 3.631442 2.540349 6.743159 43 H 6.622946 5.156368 4.672218 5.293950 5.938579 44 H 11.141178 6.907366 4.775064 5.187891 7.120907 45 H 4.583559 6.828533 6.011135 7.075653 6.645863 46 H 4.597260 5.589706 4.287234 5.830485 3.958484 47 H 2.675860 8.947754 7.746476 9.088646 8.164581 48 H 2.675805 8.059827 6.520910 8.178277 6.186466 36 37 38 39 40 36 H 0.000000 37 H 1.772329 0.000000 38 H 3.979870 4.815923 0.000000 39 H 3.152601 4.691558 2.392829 0.000000 40 H 4.970124 6.178943 6.022376 4.948350 0.000000 41 H 4.520163 6.286786 4.732803 2.493874 4.298085 42 H 6.246745 7.043370 4.522443 5.255426 4.320565 43 H 6.830274 5.623550 6.645408 8.319445 9.356343 44 H 7.183286 8.308154 3.708360 4.557392 6.824690 45 H 7.950876 6.657002 7.500228 9.294555 11.201899 46 H 5.629909 5.097882 4.222348 5.944646 9.441435 47 H 9.707525 8.494058 8.836651 10.724682 13.291642 48 H 7.930727 7.347086 6.312279 8.009588 11.864750 41 42 43 44 45 41 H 0.000000 42 H 6.043677 0.000000 43 H 10.463889 7.606297 0.000000 44 H 5.539001 4.166614 9.361350 0.000000 45 H 11.637341 9.362667 2.294285 10.333976 0.000000 46 H 8.426161 7.831349 4.766627 7.328019 4.294969 47 H 13.175632 11.235814 4.714250 11.497250 2.454724 48 H 10.460055 10.017954 6.316521 8.909650 4.956949 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478086 4.303324 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833663 0.0627072 0.0596596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8673593278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8252452561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000028 0.000064 -0.000020 Rot= 1.000000 0.000018 0.000005 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2397 749. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3051 365. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99622175 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002626 -0.000006760 -0.000006065 2 9 0.000002002 -0.000002472 0.000003122 3 9 -0.000011586 0.000001358 -0.000003626 4 8 -0.000007834 0.000004543 -0.000002946 5 7 -0.000006101 0.000019013 0.000024389 6 7 -0.000005812 -0.000006844 0.000000403 7 7 -0.000003173 -0.000001621 0.000001902 8 7 0.000000470 -0.000002622 0.000002102 9 7 -0.000009152 0.000010396 0.000011281 10 6 -0.000002733 -0.000006777 0.000004570 11 6 -0.000000270 0.000011325 -0.000004877 12 6 -0.000002187 -0.000011267 -0.000011003 13 6 -0.000000930 -0.000003944 0.000015467 14 6 -0.000001182 0.000005424 0.000002861 15 6 0.000002709 0.000001801 -0.000005451 16 6 0.000017706 0.000002994 -0.000010650 17 6 -0.000002389 0.000003690 -0.000005926 18 6 0.000012705 -0.000001125 0.000005888 19 6 -0.000022263 -0.000000523 -0.000016640 20 6 0.000001135 0.000002879 -0.000001955 21 6 0.000000695 -0.000016502 -0.000001334 22 6 -0.000003232 0.000001592 -0.000005170 23 6 0.000016397 -0.000000809 0.000020350 24 6 -0.000000569 -0.000003681 -0.000005450 25 6 0.000010972 0.000002910 0.000001200 26 6 -0.000006026 -0.000002914 -0.000009464 27 6 -0.000000448 -0.000002196 0.000014442 28 6 -0.000002823 0.000004746 -0.000013953 29 6 0.000004318 0.000003648 -0.000001494 30 6 -0.000004597 0.000005997 0.000016690 31 6 0.000016611 -0.000015401 -0.000025808 32 1 -0.000002045 -0.000006724 0.000001775 33 1 0.000001719 -0.000000219 -0.000001911 34 1 0.000001249 0.000000682 0.000002466 35 1 -0.000001815 0.000001299 -0.000002445 36 1 -0.000002671 -0.000000307 -0.000005512 37 1 0.000001937 -0.000001015 -0.000006312 38 1 0.000008020 0.000002494 0.000003159 39 1 -0.000002535 0.000004073 0.000001944 40 1 0.000004198 -0.000000460 0.000001256 41 1 0.000000637 0.000004242 0.000002576 42 1 0.000000699 -0.000001648 0.000006710 43 1 0.000001377 -0.000001992 -0.000002781 44 1 -0.000002523 0.000003216 0.000007400 45 1 -0.000000454 -0.000005304 0.000002058 46 1 -0.000002871 0.000002484 -0.000003298 47 1 -0.000000072 -0.000001110 -0.000001421 48 1 0.000000114 0.000003432 0.000001486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025808 RMS 0.000007394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023767 RMS 0.000003467 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.12D-08 DEPred=-3.86D-08 R= 8.10D-01 Trust test= 8.10D-01 RLast= 3.50D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00337 0.00530 0.00696 0.00752 Eigenvalues --- 0.00847 0.00952 0.01269 0.01493 0.01649 Eigenvalues --- 0.01687 0.01752 0.01819 0.01999 0.02089 Eigenvalues --- 0.02098 0.02151 0.02159 0.02172 0.02189 Eigenvalues --- 0.02194 0.02204 0.02213 0.02216 0.02218 Eigenvalues --- 0.02244 0.02250 0.02277 0.02286 0.02295 Eigenvalues --- 0.02385 0.02425 0.02497 0.02501 0.02681 Eigenvalues --- 0.02876 0.03816 0.04443 0.04913 0.05089 Eigenvalues --- 0.05462 0.05611 0.05687 0.05898 0.06454 Eigenvalues --- 0.07197 0.07643 0.08294 0.09282 0.12718 Eigenvalues --- 0.14738 0.15777 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16028 0.16075 0.16120 0.16280 0.17029 Eigenvalues --- 0.17580 0.19085 0.20440 0.21955 0.22340 Eigenvalues --- 0.22766 0.23095 0.23498 0.23730 0.24098 Eigenvalues --- 0.24297 0.24514 0.24770 0.24977 0.24993 Eigenvalues --- 0.25029 0.25202 0.25772 0.25870 0.26960 Eigenvalues --- 0.27647 0.28732 0.28955 0.29446 0.30419 Eigenvalues --- 0.31409 0.32458 0.32841 0.33650 0.34501 Eigenvalues --- 0.34534 0.34627 0.34659 0.34876 0.35135 Eigenvalues --- 0.35382 0.35490 0.35494 0.35590 0.35630 Eigenvalues --- 0.35678 0.35767 0.35860 0.35978 0.36049 Eigenvalues --- 0.36496 0.39416 0.40540 0.41967 0.42590 Eigenvalues --- 0.43039 0.43553 0.44871 0.45831 0.46554 Eigenvalues --- 0.46703 0.46866 0.47547 0.47650 0.47782 Eigenvalues --- 0.48278 0.48458 0.49438 0.49786 0.52535 Eigenvalues --- 0.52888 0.53357 0.54972 0.56751 0.61385 Eigenvalues --- 0.62894 0.66047 1.29074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.60358318D-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: 1.31014 0.02872 -0.49849 0.15964 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056406 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00004 -0.00000 0.00004 3.29762 R2 3.24189 -0.00000 -0.00002 0.00000 -0.00002 3.24187 R3 2.55531 0.00000 0.00001 0.00001 0.00001 2.55532 R4 2.53434 0.00001 -0.00001 0.00001 0.00001 2.53435 R5 2.65839 0.00000 -0.00002 0.00000 -0.00001 2.65838 R6 1.83771 -0.00000 -0.00001 0.00000 -0.00001 1.83770 R7 2.55767 0.00000 -0.00002 0.00000 -0.00002 2.55765 R8 2.73941 0.00000 -0.00001 0.00001 0.00001 2.73942 R9 2.53312 -0.00001 -0.00000 -0.00001 -0.00001 2.53311 R10 2.45183 -0.00000 0.00001 -0.00001 -0.00000 2.45183 R11 2.60648 0.00001 0.00002 0.00001 0.00003 2.60651 R12 2.49800 -0.00001 -0.00000 -0.00001 -0.00001 2.49799 R13 2.50131 0.00000 0.00002 -0.00000 0.00001 2.50132 R14 2.56127 0.00000 0.00002 0.00000 0.00002 2.56129 R15 2.19209 -0.00001 0.00001 -0.00001 0.00000 2.19210 R16 2.94490 -0.00000 0.00001 -0.00002 -0.00001 2.94490 R17 2.92720 -0.00000 -0.00002 0.00001 -0.00001 2.92719 R18 2.90272 -0.00000 -0.00001 0.00001 -0.00000 2.90272 R19 2.89533 -0.00000 -0.00002 0.00000 -0.00002 2.89532 R20 2.84883 0.00000 -0.00001 0.00000 -0.00001 2.84882 R21 2.06614 0.00001 -0.00001 0.00001 0.00000 2.06614 R22 2.06290 0.00000 -0.00000 0.00001 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63413 -0.00001 -0.00002 -0.00002 -0.00003 2.63410 R25 2.63586 0.00000 0.00002 0.00001 0.00003 2.63589 R26 2.06083 -0.00000 0.00001 -0.00000 0.00001 2.06084 R27 2.06463 0.00000 -0.00000 0.00001 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61509 0.00001 0.00000 0.00002 0.00002 2.61512 R30 2.62810 -0.00000 -0.00001 -0.00000 -0.00002 2.62808 R31 2.04653 -0.00000 0.00000 -0.00001 -0.00000 2.04653 R32 2.58427 -0.00001 -0.00001 -0.00001 -0.00002 2.58426 R33 2.78872 -0.00001 -0.00002 -0.00001 -0.00002 2.78870 R34 2.61914 -0.00001 -0.00000 -0.00002 -0.00003 2.61911 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61720 0.00000 0.00001 0.00000 0.00002 2.61722 R37 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64667 -0.00001 0.00000 -0.00001 -0.00001 2.64666 R41 2.64619 -0.00001 -0.00001 -0.00001 -0.00002 2.64617 R42 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61824 0.00000 0.00002 -0.00000 0.00002 2.61826 R44 2.04892 0.00001 -0.00001 0.00001 0.00000 2.04893 R45 2.61901 0.00001 0.00000 0.00001 0.00001 2.61902 R46 2.04742 0.00000 0.00000 0.00001 0.00001 2.04743 R47 2.64548 -0.00001 -0.00001 -0.00001 -0.00002 2.64546 R48 2.04839 0.00000 -0.00001 0.00000 -0.00001 2.04838 R49 2.64438 -0.00000 0.00001 -0.00000 0.00001 2.64439 R50 2.04859 -0.00000 -0.00001 -0.00000 -0.00001 2.04858 R51 2.71205 0.00001 -0.00001 0.00002 0.00001 2.71206 A1 1.56202 0.00000 -0.00001 0.00001 -0.00000 1.56202 A2 1.87481 0.00001 -0.00001 0.00003 0.00003 1.87483 A3 2.09762 -0.00001 -0.00000 -0.00003 -0.00003 2.09759 A4 1.91106 0.00000 0.00001 0.00001 0.00002 1.91108 A5 2.26766 0.00000 0.00001 0.00001 0.00002 2.26768 A6 1.95222 0.00000 -0.00002 0.00001 -0.00001 1.95221 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79124 0.00000 -0.00002 0.00002 -0.00001 1.79123 A9 1.87559 0.00000 0.00003 -0.00003 -0.00000 1.87559 A10 1.90166 -0.00000 0.00000 0.00001 0.00001 1.90167 A11 1.92927 0.00000 -0.00004 0.00004 -0.00000 1.92927 A12 1.92497 0.00000 -0.00001 -0.00002 -0.00004 1.92494 A13 1.91080 -0.00000 -0.00000 -0.00001 -0.00002 1.91079 A14 1.92108 0.00000 0.00003 0.00002 0.00004 1.92112 A15 1.94515 -0.00000 0.00003 -0.00001 0.00002 1.94518 A16 1.96075 0.00000 0.00000 -0.00001 -0.00001 1.96074 A17 1.85599 0.00000 -0.00002 0.00002 -0.00000 1.85599 A18 1.92596 0.00000 -0.00003 0.00001 -0.00002 1.92595 A19 1.89800 -0.00000 -0.00000 -0.00001 -0.00001 1.89799 A20 1.87428 -0.00000 0.00003 -0.00001 0.00001 1.87429 A21 1.93200 0.00000 -0.00004 0.00007 0.00003 1.93202 A22 1.89684 -0.00000 -0.00001 -0.00002 -0.00003 1.89680 A23 1.87799 -0.00000 0.00005 -0.00004 0.00001 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 0.00000 1.90051 A25 1.94868 -0.00000 0.00001 -0.00001 0.00000 1.94868 A26 1.90703 0.00000 -0.00000 -0.00000 -0.00001 1.90703 A27 2.14462 -0.00000 0.00006 -0.00001 0.00005 2.14468 A28 2.10710 0.00000 -0.00004 0.00001 -0.00003 2.10707 A29 2.03145 -0.00000 -0.00002 -0.00001 -0.00003 2.03142 A30 1.92586 -0.00000 0.00002 -0.00000 0.00001 1.92587 A31 1.92860 0.00000 0.00000 0.00002 0.00002 1.92862 A32 1.91842 0.00000 -0.00002 0.00002 0.00000 1.91842 A33 1.90017 -0.00000 -0.00000 -0.00001 -0.00001 1.90015 A34 1.89800 -0.00000 0.00000 -0.00001 -0.00001 1.89798 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00001 1.89214 A36 1.98579 -0.00000 0.00001 -0.00001 -0.00000 1.98579 A37 2.11335 -0.00000 -0.00002 -0.00001 -0.00003 2.11332 A38 2.18400 0.00001 0.00001 0.00002 0.00003 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00001 2.08222 A40 2.04239 -0.00000 -0.00002 -0.00000 -0.00002 2.04236 A41 2.15856 0.00000 0.00002 0.00001 0.00003 2.15859 A42 2.13258 -0.00000 0.00001 -0.00000 0.00001 2.13259 A43 2.06024 0.00000 -0.00000 0.00000 0.00000 2.06024 A44 2.09034 -0.00000 -0.00001 -0.00000 -0.00001 2.09033 A45 2.00376 -0.00000 0.00001 -0.00001 0.00000 2.00376 A46 2.07390 0.00000 -0.00000 0.00001 0.00001 2.07390 A47 2.20545 0.00000 -0.00001 0.00000 -0.00001 2.20544 A48 2.04653 -0.00000 -0.00000 -0.00001 -0.00001 2.04652 A49 2.11169 -0.00000 0.00000 -0.00002 -0.00002 2.11168 A50 2.12496 0.00000 0.00000 0.00002 0.00002 2.12498 A51 2.06626 0.00000 0.00000 0.00000 0.00001 2.06627 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00001 2.12000 A53 2.09692 0.00000 0.00000 -0.00000 0.00000 2.09692 A54 1.92754 -0.00001 0.00001 -0.00002 -0.00001 1.92753 A55 2.14144 0.00000 -0.00005 0.00002 -0.00003 2.14141 A56 2.21419 0.00000 0.00004 0.00000 0.00004 2.21423 A57 1.92096 0.00000 0.00001 0.00000 0.00001 1.92097 A58 2.11076 0.00000 -0.00000 0.00001 0.00001 2.11077 A59 2.25137 -0.00000 -0.00001 -0.00001 -0.00002 2.25134 A60 2.06823 0.00000 0.00001 0.00001 0.00002 2.06824 A61 2.08398 -0.00000 -0.00000 -0.00001 -0.00001 2.08397 A62 2.13098 0.00000 -0.00001 0.00000 -0.00001 2.13097 A63 2.12091 -0.00000 0.00001 -0.00001 -0.00000 2.12091 A64 2.08480 0.00000 -0.00001 0.00001 0.00000 2.08480 A65 2.07747 -0.00000 0.00001 -0.00000 0.00000 2.07747 A66 2.00260 -0.00000 0.00001 -0.00001 0.00000 2.00260 A67 2.12364 0.00001 -0.00001 0.00002 0.00001 2.12365 A68 2.15693 -0.00000 -0.00000 -0.00001 -0.00001 2.15692 A69 2.10726 0.00000 -0.00001 -0.00000 -0.00001 2.10725 A70 2.10186 -0.00000 -0.00001 -0.00000 -0.00001 2.10185 A71 2.07400 0.00000 0.00001 0.00000 0.00002 2.07401 A72 2.10753 0.00000 0.00001 0.00000 0.00001 2.10755 A73 2.07775 0.00000 -0.00000 0.00001 0.00000 2.07775 A74 2.09790 -0.00000 -0.00001 -0.00001 -0.00002 2.09788 A75 2.08850 0.00000 -0.00001 0.00001 -0.00000 2.08850 A76 2.09900 -0.00000 0.00000 -0.00001 -0.00001 2.09899 A77 2.09567 -0.00000 0.00001 -0.00000 0.00001 2.09568 A78 2.08824 0.00000 -0.00002 0.00000 -0.00002 2.08822 A79 2.09986 0.00000 0.00001 0.00000 0.00001 2.09988 A80 2.09508 -0.00000 0.00001 -0.00000 0.00000 2.09509 A81 2.09734 -0.00000 0.00002 -0.00001 0.00001 2.09735 A82 2.09246 0.00000 -0.00002 0.00001 -0.00001 2.09245 A83 2.09339 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A84 3.14165 -0.00001 0.00008 -0.00014 -0.00006 3.14159 A85 3.14138 -0.00002 0.00005 -0.00079 -0.00074 3.14064 D1 0.00683 0.00000 0.00004 -0.00004 0.00001 0.00684 D2 3.13880 0.00000 0.00000 0.00002 0.00002 3.13883 D3 -0.00523 -0.00000 -0.00004 0.00001 -0.00003 -0.00526 D4 3.12270 -0.00000 -0.00005 -0.00001 -0.00006 3.12263 D5 -2.84414 0.00000 0.00005 0.00023 0.00029 -2.84385 D6 -0.75840 0.00000 0.00006 0.00019 0.00025 -0.75815 D7 1.35477 0.00001 0.00006 0.00025 0.00031 1.35508 D8 3.03784 0.00000 0.00022 -0.00015 0.00007 3.03791 D9 0.00970 0.00000 0.00008 -0.00014 -0.00006 0.00965 D10 -1.02731 -0.00000 0.00008 -0.00028 -0.00020 -1.02751 D11 1.05912 -0.00000 0.00004 -0.00025 -0.00021 1.05891 D12 3.12221 -0.00000 0.00006 -0.00029 -0.00023 3.12198 D13 1.97467 -0.00000 0.00024 -0.00029 -0.00005 1.97462 D14 -2.22209 -0.00000 0.00021 -0.00027 -0.00006 -2.22214 D15 -0.15900 -0.00001 0.00023 -0.00030 -0.00008 -0.15907 D16 -0.01587 -0.00000 -0.00010 0.00019 0.00009 -0.01578 D17 3.13214 -0.00000 -0.00010 0.00008 -0.00003 3.13212 D18 -3.02950 0.00000 -0.00025 0.00021 -0.00005 -3.02955 D19 0.11851 0.00000 -0.00025 0.00009 -0.00016 0.11835 D20 -0.00636 -0.00000 -0.00003 0.00005 0.00002 -0.00634 D21 -3.13787 -0.00000 0.00001 -0.00000 0.00001 -3.13787 D22 0.00221 -0.00000 -0.00000 -0.00005 -0.00005 0.00216 D23 -3.12653 -0.00000 0.00004 -0.00003 0.00001 -3.12653 D24 -0.00067 -0.00000 -0.00004 0.00005 0.00001 -0.00066 D25 3.13560 -0.00000 -0.00003 0.00006 0.00003 3.13563 D26 0.01430 -0.00000 0.00007 -0.00015 -0.00008 0.01422 D27 -3.13405 -0.00000 0.00007 -0.00003 0.00004 -3.13401 D28 -0.00844 0.00000 -0.00002 0.00006 0.00004 -0.00840 D29 3.13859 -0.00000 -0.00003 0.00005 0.00002 3.13861 D30 -0.92146 -0.00000 -0.00003 0.00004 0.00001 -0.92145 D31 1.25029 -0.00000 -0.00005 0.00004 -0.00000 1.25028 D32 -2.98726 -0.00000 -0.00003 0.00003 0.00001 -2.98725 D33 -2.99225 -0.00000 -0.00004 0.00006 0.00001 -2.99224 D34 -0.82051 0.00000 -0.00006 0.00006 0.00000 -0.82051 D35 1.22513 0.00000 -0.00004 0.00006 0.00002 1.22514 D36 1.17458 -0.00000 -0.00007 0.00006 -0.00000 1.17457 D37 -2.93686 0.00000 -0.00008 0.00007 -0.00002 -2.93688 D38 -0.89122 0.00000 -0.00006 0.00006 -0.00000 -0.89123 D39 1.23023 -0.00000 0.00000 -0.00004 -0.00004 1.23019 D40 -0.85398 0.00000 0.00004 -0.00006 -0.00002 -0.85400 D41 -2.96117 -0.00000 0.00004 -0.00005 -0.00001 -2.96118 D42 -2.99816 -0.00000 0.00003 -0.00009 -0.00006 -2.99822 D43 1.20081 0.00000 0.00007 -0.00011 -0.00003 1.20078 D44 -0.90638 0.00000 0.00007 -0.00010 -0.00003 -0.90640 D45 -0.88794 -0.00000 0.00004 -0.00011 -0.00008 -0.88801 D46 -2.97215 -0.00000 0.00008 -0.00013 -0.00005 -2.97220 D47 1.20385 -0.00000 0.00007 -0.00012 -0.00004 1.20381 D48 -3.07147 -0.00000 0.00014 -0.00016 -0.00002 -3.07149 D49 0.06366 -0.00000 0.00022 -0.00016 0.00006 0.06372 D50 1.14883 -0.00000 0.00013 -0.00014 -0.00000 1.14883 D51 -1.99922 -0.00000 0.00022 -0.00014 0.00008 -1.99915 D52 -0.96988 -0.00000 0.00014 -0.00011 0.00003 -0.96985 D53 2.16526 -0.00000 0.00022 -0.00011 0.00010 2.16536 D54 1.11881 -0.00000 -0.00004 -0.00014 -0.00019 1.11862 D55 -0.98360 0.00000 -0.00005 -0.00014 -0.00019 -0.98379 D56 -3.07123 -0.00000 -0.00004 -0.00015 -0.00019 -3.07142 D57 -1.07236 -0.00000 -0.00005 -0.00014 -0.00018 -1.07255 D58 3.10842 -0.00000 -0.00005 -0.00013 -0.00019 3.10823 D59 1.02079 -0.00000 -0.00004 -0.00015 -0.00019 1.02060 D60 -3.12395 0.00000 -0.00006 -0.00012 -0.00018 -3.12413 D61 1.05683 0.00000 -0.00007 -0.00012 -0.00019 1.05665 D62 -1.03080 -0.00000 -0.00006 -0.00013 -0.00019 -1.03099 D63 1.92977 0.00000 0.00014 -0.00004 0.00010 1.92987 D64 -1.22259 0.00000 0.00009 0.00002 0.00011 -1.22247 D65 -2.17110 0.00000 0.00015 -0.00005 0.00011 -2.17099 D66 0.95973 -0.00000 0.00011 0.00002 0.00012 0.95985 D67 -0.10493 -0.00000 0.00015 -0.00005 0.00009 -0.10484 D68 3.02589 -0.00000 0.00010 0.00001 0.00011 3.02600 D69 -0.00463 0.00000 0.00006 0.00004 0.00010 -0.00453 D70 3.13083 0.00000 0.00007 0.00000 0.00008 3.13091 D71 -3.14003 0.00000 -0.00002 0.00005 0.00003 -3.14000 D72 -0.00457 0.00000 -0.00000 0.00001 0.00000 -0.00456 D73 -3.13273 -0.00000 -0.00007 -0.00002 -0.00009 -3.13281 D74 0.01630 -0.00000 -0.00008 -0.00002 -0.00010 0.01619 D75 0.00281 -0.00000 0.00001 -0.00002 -0.00001 0.00280 D76 -3.13135 -0.00000 -0.00000 -0.00003 -0.00003 -3.13138 D77 3.13848 0.00000 0.00002 -0.00003 -0.00001 3.13847 D78 -0.00161 0.00000 0.00002 -0.00002 -0.00000 -0.00161 D79 0.00289 0.00000 0.00000 0.00001 0.00001 0.00290 D80 -3.13720 0.00000 0.00000 0.00002 0.00002 -3.13717 D81 0.00044 0.00000 -0.00001 0.00002 0.00000 0.00045 D82 -3.14078 -0.00000 0.00001 -0.00000 0.00001 -3.14077 D83 3.13448 0.00000 -0.00000 0.00002 0.00002 3.13450 D84 -0.00674 0.00000 0.00002 0.00001 0.00003 -0.00671 D85 0.00294 0.00000 0.00003 0.00002 0.00005 0.00300 D86 -3.12356 0.00000 0.00005 0.00004 0.00009 -3.12347 D87 3.13055 0.00000 -0.00001 0.00001 -0.00001 3.13054 D88 0.00405 0.00000 -0.00000 0.00003 0.00003 0.00407 D89 -2.92841 0.00000 0.00069 0.00017 0.00087 -2.92755 D90 0.21475 0.00000 0.00064 0.00023 0.00087 0.21562 D91 0.22767 0.00000 0.00074 0.00019 0.00093 0.22860 D92 -2.91235 0.00000 0.00069 0.00025 0.00094 -2.91141 D93 -3.14124 0.00000 -0.00001 0.00001 -0.00000 -3.14125 D94 0.00070 -0.00000 -0.00001 -0.00001 -0.00003 0.00067 D95 -0.00117 0.00000 -0.00001 0.00000 -0.00001 -0.00118 D96 3.14077 -0.00000 -0.00001 -0.00002 -0.00003 3.14074 D97 3.13966 -0.00000 0.00002 -0.00002 -0.00001 3.13965 D98 -0.00229 0.00000 0.00002 0.00000 0.00002 -0.00227 D99 -0.00231 -0.00000 -0.00001 -0.00000 -0.00001 -0.00232 D100 3.13893 0.00000 -0.00001 0.00002 0.00001 3.13894 D101 -3.13076 0.00000 -0.00003 0.00003 0.00000 -3.13076 D102 0.02382 0.00000 0.00001 0.00002 0.00003 0.02385 D103 0.00927 -0.00000 0.00003 -0.00003 -0.00000 0.00926 D104 -3.11934 -0.00000 0.00006 -0.00004 0.00002 -3.11931 D105 3.13292 -0.00000 0.00003 -0.00003 0.00001 3.13293 D106 -0.00609 -0.00000 0.00003 -0.00003 0.00000 -0.00609 D107 -0.00714 0.00000 -0.00002 0.00003 0.00001 -0.00713 D108 3.13703 0.00000 -0.00002 0.00003 0.00001 3.13704 D109 -0.00519 -0.00000 -0.00003 0.00000 -0.00002 -0.00522 D110 -3.14014 0.00000 0.00001 0.00000 0.00001 -3.14012 D111 3.12362 -0.00000 -0.00006 0.00001 -0.00005 3.12357 D112 -0.01133 0.00000 -0.00002 0.00001 -0.00001 -0.01134 D113 0.00099 0.00000 0.00001 -0.00000 0.00000 0.00099 D114 -3.13859 -0.00000 -0.00002 -0.00000 -0.00002 -3.13861 D115 3.13997 0.00000 0.00001 -0.00000 0.00001 3.13997 D116 0.00039 -0.00000 -0.00001 -0.00000 -0.00001 0.00037 D117 -0.00111 0.00000 0.00002 0.00003 0.00004 -0.00107 D118 -3.13989 0.00000 0.00003 0.00004 0.00008 -3.13982 D119 3.13385 0.00000 -0.00002 0.00003 0.00000 3.13385 D120 -0.00494 0.00000 -0.00001 0.00004 0.00004 -0.00490 D121 0.00320 -0.00000 -0.00001 -0.00002 -0.00003 0.00317 D122 -3.14120 -0.00000 -0.00002 -0.00004 -0.00007 -3.14127 D123 -3.14040 -0.00000 0.00002 -0.00003 -0.00001 -3.14041 D124 -0.00162 -0.00000 -0.00000 -0.00004 -0.00004 -0.00166 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003402 0.000006 NO RMS Displacement 0.000564 0.000004 NO Predicted change in Energy=-2.238451D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763316 -1.700904 2.596094 2 9 0 -3.550059 -1.000258 1.766135 3 9 0 -6.991649 -0.957436 -1.399985 4 8 0 -0.814842 0.237145 -1.265316 5 7 0 -2.119840 2.019137 0.701208 6 7 0 1.555868 -1.052349 0.249725 7 7 0 -1.849968 2.725836 -0.421101 8 7 0 -3.658970 3.572647 0.625077 9 7 0 8.633617 0.989260 -1.670854 10 6 0 -1.514275 -0.222078 -0.134448 11 6 0 -0.878654 -1.580524 0.288793 12 6 0 -1.367653 0.817583 1.004417 13 6 0 -2.998806 -0.432940 -0.467855 14 6 0 -0.818860 -2.561507 -0.886594 15 6 0 0.489581 -1.408010 0.897741 16 6 0 -3.943206 -0.806357 0.486942 17 6 0 -3.470761 -0.247326 -1.767247 18 6 0 2.659159 -0.984015 1.074686 19 6 0 -5.286207 -0.988886 0.207479 20 6 0 -4.809824 -0.419838 -2.100799 21 6 0 -3.203840 2.530090 1.301808 22 6 0 2.417710 -1.300118 2.383089 23 6 0 -5.695256 -0.787714 -1.101388 24 6 0 3.954279 -0.573952 0.498272 25 6 0 -2.800047 3.644919 -0.420905 26 6 0 5.152276 -0.725328 1.207800 27 6 0 3.991036 -0.018496 -0.786615 28 6 0 6.357797 -0.322980 0.655978 29 6 0 5.191140 0.385351 -1.350041 30 6 0 6.380134 0.235452 -0.627543 31 6 0 7.626399 0.651869 -1.204702 32 1 0 -1.530074 -1.997410 1.061633 33 1 0 -0.313575 1.081842 1.108205 34 1 0 -1.735762 0.429182 1.952857 35 1 0 -0.160307 -2.178532 -1.666937 36 1 0 -1.815018 -2.714392 -1.308470 37 1 0 -0.436236 -3.526687 -0.546707 38 1 0 -1.013462 1.183786 -1.365906 39 1 0 -2.757927 0.033749 -2.532559 40 1 0 -5.983209 -1.275611 0.984433 41 1 0 -5.163530 -0.273314 -3.113994 42 1 0 -3.612759 2.120943 2.214211 43 1 0 3.102603 -1.307131 3.217972 44 1 0 -2.867901 4.390930 -1.199465 45 1 0 5.152602 -1.171659 2.195917 46 1 0 3.064941 0.094793 -1.337418 47 1 0 7.280614 -0.444983 1.211395 48 1 0 5.211004 0.817041 -2.344244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448026 0.000000 3 F 8.755620 4.676611 0.000000 4 O 4.599685 4.266412 6.292703 0.000000 5 N 5.073646 3.506614 6.083545 2.957318 0.000000 6 N 2.560119 5.326604 8.705780 3.094901 4.811310 7 N 5.960600 4.643069 6.400124 2.824494 1.353452 8 N 7.159040 4.714375 5.977397 4.773701 2.188175 9 N 9.348019 12.814563 15.748394 9.487017 11.060025 10 C 3.851001 2.891747 5.669565 1.406753 2.467402 11 C 2.834466 3.107354 6.372512 2.392331 3.829907 12 C 3.662955 2.940690 6.368766 2.407114 1.449639 13 C 5.014885 2.369903 4.133613 2.419640 2.855166 14 C 3.920846 4.115084 6.398433 2.824164 5.019558 15 C 1.745028 4.151995 7.839093 3.014444 4.311965 16 C 5.234509 1.352219 3.588359 3.734430 3.369568 17 C 6.251323 3.613583 3.610511 2.746007 3.613186 18 C 2.534332 6.247620 9.963072 4.362972 5.656610 19 C 6.542872 2.333184 2.343813 4.864708 4.395208 20 C 7.400123 4.108171 2.353829 4.133950 4.586486 21 C 5.942627 3.577545 5.814639 4.189873 1.340466 22 C 1.715524 6.007064 10.147173 5.111108 5.868180 23 C 7.497896 3.587441 1.341119 4.989555 4.889924 24 C 3.981599 7.622618 11.115925 5.149042 6.607588 25 C 7.097722 5.188769 6.301570 4.033236 2.089255 26 C 4.705537 8.724561 12.422936 6.530632 7.789249 27 C 4.969044 8.021752 11.039801 4.836421 6.611231 28 C 6.079552 9.992836 13.521732 7.446600 8.795334 29 C 6.287294 9.382911 12.256668 6.008407 7.767066 30 C 6.759435 10.289091 13.447090 7.223187 8.786164 31 C 8.190452 11.681978 14.707662 8.451639 10.024525 32 H 2.775269 2.360291 6.080289 3.304465 4.075584 33 H 3.334244 3.904208 7.419322 2.568731 2.075274 34 H 3.346104 2.317291 6.386596 3.352851 2.059635 35 H 4.388011 4.966360 6.944752 2.534801 5.202722 36 H 4.787545 3.924514 5.467429 3.116695 5.151507 37 H 3.827481 4.629036 7.092430 3.850477 5.928573 38 H 5.213044 4.584109 6.350174 0.972470 2.488945 39 H 6.458425 4.491704 4.493281 2.328703 3.847879 40 H 6.949382 2.570427 2.608379 5.836251 5.085390 41 H 8.352881 5.191087 2.597666 4.752817 5.392137 42 H 5.822575 3.153824 5.827155 4.846044 2.127992 43 H 2.452356 6.816151 11.105932 6.150693 6.683717 44 H 8.043783 6.190721 6.756517 4.633931 3.130104 45 H 4.439152 8.714952 12.667250 7.040969 8.081073 46 H 4.898421 7.388465 10.111682 3.883063 5.894155 47 H 6.780111 10.859076 14.518244 8.493279 9.731429 48 H 7.108370 9.846523 12.367099 6.149080 8.028766 6 7 8 9 10 6 N 0.000000 7 N 5.130733 0.000000 8 N 6.980403 2.254787 0.000000 9 N 7.612576 10.699679 12.769216 0.000000 10 C 3.203548 2.980781 4.424537 10.334775 0.000000 11 C 2.491465 4.471257 5.865016 10.046258 1.558372 12 C 3.551504 2.430260 3.603389 10.354320 1.549002 13 C 4.652273 3.361530 4.204170 11.780624 1.536052 14 C 3.034487 5.407020 6.926704 10.127799 2.553871 15 C 1.297454 4.929658 6.487817 8.869605 2.547016 16 C 5.509683 4.205066 4.390393 12.886302 2.574338 17 C 5.475696 3.644005 4.511190 12.167760 2.548432 18 C 1.379304 6.027653 7.802824 6.864834 4.411361 19 C 6.842500 5.099217 4.861057 14.184593 3.864244 20 C 6.815209 4.634372 4.969387 13.523924 3.842693 21 C 6.049428 2.199932 1.323644 12.301880 3.534387 22 C 2.314174 6.502682 7.985016 7.766157 4.791729 23 C 7.380674 5.253005 5.112718 14.449862 4.328455 24 C 2.458254 6.739669 8.670174 5.389336 5.516270 25 C 6.441124 1.321878 1.355378 11.804387 4.085208 26 C 3.736174 7.974665 9.820907 4.831790 6.818929 27 C 2.841284 6.463922 8.568067 4.832287 5.547541 28 C 4.873966 8.821723 10.747674 3.509341 7.912299 29 C 4.223912 7.477834 9.611680 3.509740 6.841726 30 C 5.069671 8.601117 10.653146 2.595170 7.923014 31 C 6.470785 9.732261 11.799940 1.160008 9.244519 32 H 3.327969 4.960836 5.978990 10.940169 2.140717 33 H 2.964217 2.720661 4.198713 9.369311 2.164733 34 H 3.991293 3.305048 3.917027 10.998590 2.197735 35 H 2.808405 5.334782 7.111261 9.347085 2.830100 36 H 4.068567 5.512235 6.831224 11.091543 2.771354 37 H 3.274925 6.411588 7.884138 10.194102 3.500366 38 H 3.769884 1.992566 4.082815 9.653857 1.934878 39 H 5.246861 3.539771 4.827665 11.463979 2.713495 40 H 7.578082 5.922059 5.388583 15.027700 4.725802 41 H 7.554589 5.217879 5.570975 13.929752 4.711409 42 H 6.375241 3.227723 2.152888 12.897602 3.925505 43 H 3.356753 7.350894 8.732365 7.730857 5.807893 44 H 7.162344 2.101088 2.150425 12.003269 4.924063 45 H 4.091257 8.430613 10.130142 5.633734 7.125977 46 H 2.472299 5.649634 7.820348 5.649902 4.745183 47 H 5.836644 9.802381 11.668745 3.492138 8.900058 48 H 4.856265 7.563022 9.751239 3.492476 7.154882 11 12 13 14 15 11 C 0.000000 12 C 2.549933 0.000000 13 C 2.526758 2.528252 0.000000 14 C 1.532135 3.910927 3.075436 0.000000 15 C 1.507531 2.900684 3.870977 2.495281 0.000000 16 C 3.167029 3.088437 1.393904 3.837798 4.492254 17 C 3.567034 3.638574 1.394853 3.628162 4.912602 18 C 3.672816 4.412018 5.890304 4.293218 2.217690 19 C 4.447827 4.387883 2.448950 4.860795 5.831969 20 C 4.744622 4.798138 2.438537 4.689225 6.168584 21 C 4.830097 2.528380 3.457354 6.033374 5.414173 22 C 3.915447 4.551304 6.182113 4.770463 2.436305 23 C 5.075510 5.073416 2.792503 5.193431 6.529434 24 C 4.941085 5.524084 7.021301 5.352671 3.585995 25 C 5.612546 3.475216 4.082970 6.531592 6.171918 26 C 6.160199 6.703090 8.326671 6.588817 4.722596 27 C 5.225928 5.711600 7.009370 5.441691 4.126499 28 C 7.354079 7.816960 9.424495 7.674304 5.972579 29 C 6.587325 6.981981 8.277866 6.709609 5.511199 30 C 7.538398 7.939166 9.404082 7.727587 6.302862 31 C 8.919083 9.262863 10.705827 9.041536 7.719943 32 H 1.093354 2.820256 2.635161 2.149331 2.110275 33 H 2.842348 1.091642 3.462512 4.184319 2.624637 34 H 2.746391 1.088989 2.863282 4.224620 3.072572 35 H 2.167606 4.191722 3.541464 1.090549 2.755655 36 H 2.171101 4.245519 2.704258 1.092559 3.447489 37 H 2.163641 4.705976 4.017990 1.092472 2.726235 38 H 3.224533 2.424457 2.713280 3.780851 3.755083 39 H 3.754673 3.880395 2.130451 3.633805 4.938820 40 H 5.160752 5.068059 3.424310 5.641345 6.474725 41 H 5.625648 5.706142 3.422508 5.391966 7.024188 42 H 4.988329 2.864062 3.754030 6.272656 5.569184 43 H 4.950277 5.421938 7.181693 5.813673 3.495930 44 H 6.467633 4.458323 4.880790 7.254849 7.021301 45 H 6.338797 6.920294 8.607371 6.862354 4.846120 46 H 4.582925 5.065028 6.148469 4.726847 3.726504 47 H 8.289409 8.742392 10.415685 8.630336 6.866143 48 H 7.054441 7.381887 8.513769 7.063893 6.144359 16 17 18 19 20 16 C 0.000000 17 C 2.370040 0.000000 18 C 6.630855 6.796706 0.000000 19 C 1.383860 2.783037 7.992554 0.000000 20 C 2.756234 1.390722 8.135583 2.424644 0.000000 21 C 3.513197 4.147817 6.839246 4.232848 4.781108 22 C 6.655857 7.280642 1.367530 8.011273 8.550871 23 C 2.364914 2.384065 8.635397 1.385974 1.384971 24 C 7.900912 7.769844 1.475717 9.254367 9.142671 25 C 4.684534 4.172776 7.312096 5.296037 4.835648 26 C 9.124363 9.134340 2.510034 10.489616 10.501600 27 C 8.074334 7.529437 2.484062 9.380678 8.907486 28 C 10.313724 10.123156 3.780503 11.671650 11.503259 29 C 9.393133 8.694991 3.763693 10.681254 10.061374 30 C 10.435458 9.928350 4.269700 11.760092 11.305532 31 C 11.783202 11.147734 5.704839 13.092812 12.514439 32 H 2.751742 3.851185 4.310083 3.981864 4.821459 33 H 4.138295 4.472441 3.620226 5.461345 5.724421 34 H 2.923743 4.160175 4.699324 4.202728 5.157792 35 H 4.564251 3.833892 4.110080 5.586014 4.989915 36 H 3.375394 3.006389 5.356482 4.162286 3.855078 37 H 4.557133 4.631659 4.321524 5.525527 5.585336 38 H 3.997139 2.871842 4.913654 5.045037 4.186173 39 H 3.350828 1.082976 6.587327 3.865978 2.145330 40 H 2.151582 3.865425 8.647757 1.082442 3.409961 41 H 3.839279 2.163300 8.901943 3.399893 1.083117 42 H 3.414930 4.634746 7.090574 4.061828 5.148577 43 H 7.573158 8.317734 2.212402 8.918323 9.575130 44 H 5.568845 4.711606 8.038046 6.063836 5.265639 45 H 9.262168 9.535378 2.740369 10.628077 10.875520 46 H 7.297568 6.558750 2.673337 8.561702 7.928400 47 H 11.252980 11.158111 4.654792 12.618584 12.535946 48 H 9.718570 8.765777 4.630852 10.952813 10.099809 21 22 23 24 25 21 C 0.000000 22 C 6.887778 0.000000 23 C 4.794823 8.844454 0.000000 24 C 7.843431 2.537892 9.783565 0.000000 25 C 2.091323 7.716266 5.337932 8.016525 0.000000 26 C 8.968348 3.031425 11.090771 1.400550 9.219066 27 C 7.913473 3.763633 9.721885 1.400292 7.724841 28 C 9.999101 4.411575 12.189356 2.421726 10.038427 29 C 9.061341 4.946612 10.952239 2.422054 8.680274 30 C 10.041928 5.207944 12.127920 2.794166 9.795044 31 C 11.274058 6.619133 13.399611 4.229328 10.875820 32 H 4.832953 4.221073 4.846728 5.694009 5.970480 33 H 3.238601 3.841742 6.110649 4.618252 3.884595 34 H 2.644415 4.519614 5.146537 5.958075 4.136231 35 H 6.344105 4.880624 5.734971 4.918600 6.514093 36 H 6.020546 5.791698 4.337190 6.413314 6.496067 37 H 6.910947 4.656858 5.955412 5.393260 7.552175 38 H 3.704995 5.656650 5.086844 5.589567 3.184664 39 H 4.597057 7.261544 3.369118 7.389787 4.183468 40 H 4.723238 8.516588 2.161391 9.974083 6.026533 41 H 5.585586 9.420586 2.144277 9.811895 5.309550 42 H 1.080322 6.935325 4.877528 8.213828 3.150689 43 H 7.626741 1.079887 9.814733 2.942732 8.520886 44 H 3.135593 8.553385 5.901009 8.606654 1.080412 45 H 9.183273 2.744297 11.344411 2.162228 9.658768 46 H 7.224529 4.025774 8.807701 2.146602 6.916754 47 H 10.898762 5.074638 13.184826 3.404362 11.000519 48 H 9.329407 5.884941 11.093532 3.405013 8.710515 26 27 28 29 30 26 C 0.000000 27 C 2.413666 0.000000 28 C 1.385523 2.788430 0.000000 29 C 2.788847 1.385926 2.426300 0.000000 30 C 2.408157 2.407817 1.399918 1.399349 0.000000 31 C 3.719962 3.720221 2.453937 2.454107 1.435162 32 H 6.803922 6.149372 8.073833 7.527844 8.391089 33 H 5.757718 4.830193 6.832660 6.068770 6.966702 34 H 7.023750 6.364066 8.231242 7.674179 8.518436 35 H 6.212846 4.761761 7.164125 5.942382 7.048760 36 H 7.670149 6.422652 8.739154 7.661357 8.736461 37 H 6.492871 5.653822 7.607173 6.900489 7.786085 38 H 6.948742 5.179388 7.790624 6.255784 7.490646 39 H 8.782813 6.971338 9.663874 8.044230 9.336698 40 H 11.151310 10.207963 12.382076 11.535798 12.559220 41 H 11.193662 9.449217 12.122546 10.524474 11.819367 42 H 9.270381 8.449844 10.383296 9.655300 10.558814 43 H 2.929240 4.299606 4.257776 5.300304 5.282969 44 H 9.812964 8.164466 10.525071 9.000860 10.154863 45 H 1.084245 3.402134 2.131705 3.872929 3.385074 46 H 3.392301 1.083453 3.871829 2.145997 3.393259 47 H 2.146725 3.872371 1.083957 3.408271 2.157672 48 H 3.872902 2.147708 3.408241 1.084062 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797752 0.000000 33 H 8.281160 3.311167 0.000000 34 H 9.882804 2.593248 1.778206 0.000000 35 H 8.298049 3.058458 4.284267 4.731294 0.000000 36 H 10.024113 2.492518 4.744053 4.530408 1.775870 37 H 9.104909 2.474253 4.898195 4.856489 1.774422 38 H 8.657720 4.034829 2.573220 3.479272 3.481907 39 H 10.487111 4.307139 4.508716 4.617374 3.520102 40 H 13.918653 4.511914 6.141469 4.678137 6.461519 41 H 12.964707 5.797445 6.571565 6.157602 5.545816 42 H 11.839164 4.756769 3.631473 2.540370 6.743014 43 H 6.622874 5.156352 4.672107 5.293871 5.938708 44 H 11.140509 6.907476 4.774932 5.187900 7.120915 45 H 4.583572 6.828368 6.011695 7.076109 6.645482 46 H 4.597265 5.589895 4.285991 5.829621 3.959648 47 H 2.675850 8.947663 7.746841 9.088947 8.164391 48 H 2.675812 8.059979 6.520008 8.177595 6.187341 36 37 38 39 40 36 H 0.000000 37 H 1.772327 0.000000 38 H 3.980149 4.815893 0.000000 39 H 3.152737 4.691541 2.393078 0.000000 40 H 4.970041 6.179048 6.022550 4.948343 0.000000 41 H 4.520101 6.286708 4.733076 2.493848 4.298090 42 H 6.246729 7.043344 4.522372 5.255373 4.320644 43 H 6.830231 5.623399 6.645194 8.319397 9.356370 44 H 7.183735 8.308293 3.708425 4.557879 6.825264 45 H 7.950376 6.656069 7.500337 9.294512 11.201998 46 H 5.630841 5.098881 4.221385 5.944568 9.441293 47 H 9.707237 8.493385 8.836689 10.724676 13.291743 48 H 7.931509 7.347818 6.311547 8.009549 11.864640 41 42 43 44 45 41 H 0.000000 42 H 6.043768 0.000000 43 H 10.463819 7.606268 0.000000 44 H 5.539901 4.166633 9.361013 0.000000 45 H 11.637214 9.363392 2.294656 10.334383 0.000000 46 H 8.426118 7.830137 4.766381 7.326284 4.294961 47 H 13.175552 11.236333 4.714385 11.497419 2.454746 48 H 10.460035 10.016909 6.316305 8.907969 4.956955 46 47 48 46 H 0.000000 47 H 4.955775 0.000000 48 H 2.478089 4.303319 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833508 0.0627091 0.0596596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8586042980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8164907634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000004 0.000031 -0.000008 Rot= 1.000000 0.000012 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. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2445 949. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99622176 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003846 -0.000005135 -0.000011742 2 9 0.000002801 -0.000002803 -0.000000292 3 9 -0.000008320 0.000001150 -0.000001827 4 8 -0.000004448 0.000007283 -0.000005546 5 7 0.000006806 0.000011889 0.000031413 6 7 0.000000972 -0.000008982 0.000005167 7 7 -0.000003708 -0.000003176 -0.000005335 8 7 0.000013693 -0.000003175 0.000004392 9 7 -0.000010825 -0.000015335 0.000000441 10 6 -0.000003329 -0.000008425 0.000010901 11 6 0.000000161 0.000008661 -0.000004644 12 6 -0.000004617 -0.000006057 -0.000009108 13 6 -0.000001299 0.000001172 -0.000005241 14 6 -0.000001813 0.000000789 -0.000005044 15 6 0.000005447 0.000002188 0.000006245 16 6 0.000011771 0.000001472 0.000006103 17 6 0.000001637 0.000004711 0.000000143 18 6 -0.000002017 0.000001267 -0.000002829 19 6 -0.000013102 -0.000000158 -0.000011157 20 6 -0.000003913 0.000001118 0.000000923 21 6 -0.000009330 -0.000020749 -0.000012351 22 6 0.000003713 -0.000002353 0.000000708 23 6 0.000014544 0.000002742 0.000008764 24 6 0.000003578 -0.000002461 -0.000002770 25 6 -0.000002933 0.000006040 0.000006328 26 6 0.000001779 0.000001914 -0.000008763 27 6 -0.000001584 0.000004625 0.000000702 28 6 -0.000011390 -0.000003256 -0.000005846 29 6 0.000002631 -0.000003844 0.000006115 30 6 -0.000000388 -0.000011045 -0.000003500 31 6 0.000013835 0.000033468 -0.000000995 32 1 -0.000000066 -0.000006374 0.000002584 33 1 0.000001511 -0.000001758 -0.000001769 34 1 -0.000000949 -0.000000177 0.000002959 35 1 -0.000001781 0.000001773 -0.000000139 36 1 -0.000002384 0.000001083 -0.000004155 37 1 0.000000632 -0.000000105 -0.000006169 38 1 0.000004583 0.000004020 0.000001218 39 1 -0.000000224 0.000003269 0.000001928 40 1 0.000002932 -0.000001239 0.000001349 41 1 -0.000000544 0.000004561 0.000001844 42 1 -0.000001007 0.000002745 0.000007267 43 1 0.000002402 -0.000002517 -0.000003480 44 1 -0.000001672 0.000003289 0.000007286 45 1 -0.000000230 -0.000005564 0.000002058 46 1 -0.000001366 0.000001478 -0.000001497 47 1 0.000002104 -0.000002100 -0.000001124 48 1 -0.000000449 0.000004079 -0.000001519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033468 RMS 0.000006827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024754 RMS 0.000003412 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.41D-08 DEPred=-2.24D-08 R= 6.29D-01 Trust test= 6.29D-01 RLast= 2.19D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00117 0.00327 0.00527 0.00645 0.00713 Eigenvalues --- 0.00754 0.00943 0.01276 0.01487 0.01629 Eigenvalues --- 0.01736 0.01782 0.01836 0.02015 0.02094 Eigenvalues --- 0.02100 0.02152 0.02159 0.02177 0.02189 Eigenvalues --- 0.02194 0.02206 0.02213 0.02218 0.02220 Eigenvalues --- 0.02246 0.02255 0.02278 0.02286 0.02295 Eigenvalues --- 0.02419 0.02474 0.02501 0.02590 0.02708 Eigenvalues --- 0.03783 0.03953 0.04913 0.05088 0.05457 Eigenvalues --- 0.05611 0.05687 0.05848 0.06055 0.06576 Eigenvalues --- 0.07282 0.07780 0.08303 0.09288 0.12751 Eigenvalues --- 0.14712 0.15759 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16035 0.16078 0.16140 0.16330 0.17122 Eigenvalues --- 0.17595 0.19198 0.20641 0.21972 0.22333 Eigenvalues --- 0.22783 0.23346 0.23566 0.23781 0.24120 Eigenvalues --- 0.24301 0.24608 0.24797 0.24982 0.25001 Eigenvalues --- 0.25053 0.25202 0.25842 0.25904 0.26951 Eigenvalues --- 0.27594 0.28889 0.29023 0.29576 0.30513 Eigenvalues --- 0.31382 0.32463 0.33060 0.33980 0.34511 Eigenvalues --- 0.34536 0.34633 0.34664 0.34969 0.35103 Eigenvalues --- 0.35474 0.35490 0.35497 0.35595 0.35657 Eigenvalues --- 0.35723 0.35750 0.35975 0.35980 0.36052 Eigenvalues --- 0.36851 0.39416 0.40560 0.41961 0.42620 Eigenvalues --- 0.43057 0.43638 0.45117 0.46077 0.46382 Eigenvalues --- 0.46685 0.46810 0.47570 0.47665 0.47790 Eigenvalues --- 0.48329 0.48952 0.49104 0.49623 0.52623 Eigenvalues --- 0.53187 0.53822 0.55064 0.56747 0.61303 Eigenvalues --- 0.62533 0.65892 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.76777015D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39368 -0.36580 -0.02788 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031082 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29762 -0.00001 0.00002 -0.00001 0.00001 3.29763 R2 3.24187 0.00000 -0.00001 0.00000 -0.00000 3.24187 R3 2.55532 0.00000 0.00001 0.00000 0.00001 2.55533 R4 2.53435 0.00001 0.00000 0.00001 0.00001 2.53436 R5 2.65838 0.00001 -0.00001 0.00001 0.00001 2.65838 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55765 0.00001 -0.00001 0.00000 -0.00000 2.55765 R8 2.73942 -0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 -0.00001 -0.00000 -0.00000 -0.00001 2.53311 R10 2.45183 -0.00001 -0.00000 -0.00001 -0.00001 2.45183 R11 2.60651 -0.00000 0.00001 -0.00000 0.00001 2.60652 R12 2.49799 0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50132 -0.00000 0.00001 -0.00000 0.00000 2.50133 R14 2.56129 -0.00001 0.00001 -0.00001 0.00000 2.56130 R15 2.19210 -0.00001 0.00000 -0.00001 -0.00000 2.19209 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00001 2.94489 R17 2.92719 -0.00001 -0.00000 -0.00001 -0.00002 2.92717 R18 2.90272 -0.00001 0.00000 -0.00002 -0.00002 2.90270 R19 2.89532 0.00000 -0.00001 0.00000 -0.00000 2.89531 R20 2.84882 0.00000 -0.00000 0.00001 0.00000 2.84882 R21 2.06614 0.00001 0.00000 0.00001 0.00001 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63410 -0.00000 -0.00001 -0.00001 -0.00003 2.63407 R25 2.63589 -0.00000 0.00001 0.00000 0.00001 2.63590 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61512 0.00001 0.00001 0.00001 0.00002 2.61513 R30 2.62808 0.00000 -0.00001 -0.00000 -0.00001 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00001 -0.00000 -0.00001 2.58425 R33 2.78870 -0.00000 -0.00001 -0.00000 -0.00001 2.78869 R34 2.61911 -0.00001 -0.00001 -0.00001 -0.00002 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00001 0.00000 0.00001 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64666 -0.00000 -0.00000 -0.00000 -0.00001 2.64665 R41 2.64617 -0.00000 -0.00001 0.00000 -0.00001 2.64616 R42 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00001 -0.00001 0.00000 2.61826 R44 2.04893 0.00001 0.00000 0.00001 0.00001 2.04893 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04743 0.00000 0.00000 0.00000 0.00001 2.04744 R47 2.64546 -0.00000 -0.00001 -0.00000 -0.00001 2.64545 R48 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04838 R49 2.64439 -0.00000 0.00000 -0.00000 0.00000 2.64439 R50 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R51 2.71206 0.00001 0.00000 0.00001 0.00001 2.71208 A1 1.56202 0.00000 -0.00000 0.00000 -0.00000 1.56202 A2 1.87483 0.00001 0.00001 0.00003 0.00004 1.87487 A3 2.09759 -0.00001 -0.00001 -0.00002 -0.00004 2.09756 A4 1.91108 -0.00000 0.00001 -0.00001 0.00000 1.91108 A5 2.26768 0.00001 0.00001 0.00001 0.00002 2.26770 A6 1.95221 0.00000 -0.00001 0.00000 -0.00000 1.95221 A7 1.79221 0.00000 -0.00000 -0.00000 -0.00000 1.79220 A8 1.79123 0.00001 -0.00000 -0.00001 -0.00001 1.79122 A9 1.87559 0.00000 -0.00000 0.00002 0.00002 1.87561 A10 1.90167 -0.00000 0.00001 0.00001 0.00002 1.90169 A11 1.92927 0.00000 -0.00000 0.00001 0.00001 1.92928 A12 1.92494 0.00001 -0.00002 0.00001 -0.00001 1.92493 A13 1.91079 -0.00000 -0.00001 -0.00001 -0.00002 1.91077 A14 1.92112 -0.00000 0.00002 -0.00004 -0.00002 1.92110 A15 1.94518 -0.00001 0.00001 -0.00001 -0.00000 1.94517 A16 1.96074 0.00000 -0.00000 0.00001 0.00001 1.96076 A17 1.85599 0.00000 -0.00000 0.00001 0.00001 1.85599 A18 1.92595 0.00000 -0.00001 0.00001 0.00001 1.92595 A19 1.89799 -0.00000 -0.00000 -0.00001 -0.00002 1.89798 A20 1.87429 -0.00000 0.00001 -0.00002 -0.00001 1.87428 A21 1.93202 -0.00001 0.00001 -0.00001 -0.00000 1.93202 A22 1.89680 0.00000 -0.00001 0.00001 -0.00001 1.89680 A23 1.87800 0.00000 0.00001 -0.00001 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A25 1.94868 0.00000 0.00000 0.00001 0.00001 1.94868 A26 1.90703 0.00000 -0.00000 0.00001 0.00001 1.90703 A27 2.14468 -0.00001 0.00002 -0.00003 -0.00001 2.14467 A28 2.10707 0.00001 -0.00001 0.00002 0.00001 2.10708 A29 2.03142 0.00001 -0.00001 0.00001 -0.00000 2.03142 A30 1.92587 -0.00000 0.00001 -0.00000 0.00000 1.92587 A31 1.92862 0.00000 0.00001 0.00000 0.00001 1.92863 A32 1.91842 0.00000 -0.00000 0.00001 0.00001 1.91843 A33 1.90015 0.00000 -0.00001 -0.00000 -0.00001 1.90014 A34 1.89798 -0.00000 -0.00001 -0.00001 -0.00001 1.89797 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89213 A36 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0.00000 -0.00001 3.14073 D97 3.13965 -0.00000 -0.00000 0.00001 0.00001 3.13966 D98 -0.00227 -0.00000 0.00001 0.00000 0.00001 -0.00227 D99 -0.00232 0.00000 -0.00001 0.00001 0.00001 -0.00231 D100 3.13894 0.00000 0.00000 0.00000 0.00001 3.13895 D101 -3.13076 0.00000 0.00000 0.00001 0.00001 -3.13074 D102 0.02385 0.00000 0.00001 0.00001 0.00002 0.02387 D103 0.00926 -0.00000 -0.00000 0.00000 0.00000 0.00926 D104 -3.11931 -0.00000 0.00001 -0.00000 0.00001 -3.11930 D105 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D106 -0.00609 -0.00000 0.00000 -0.00001 -0.00001 -0.00610 D107 -0.00713 0.00000 0.00000 -0.00000 0.00000 -0.00713 D108 3.13704 0.00000 0.00000 -0.00000 0.00000 3.13704 D109 -0.00522 0.00000 -0.00001 0.00001 0.00000 -0.00522 D110 -3.14012 -0.00000 0.00001 -0.00001 -0.00000 -3.14013 D111 3.12357 0.00000 -0.00002 0.00001 -0.00001 3.12355 D112 -0.01134 -0.00000 -0.00001 -0.00001 -0.00001 -0.01136 D113 0.00099 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D114 -3.13861 0.00000 -0.00001 0.00001 0.00001 -3.13860 D115 3.13997 -0.00000 0.00000 -0.00001 -0.00001 3.13997 D116 0.00037 0.00000 -0.00001 0.00001 0.00001 0.00038 D117 -0.00107 -0.00000 0.00002 -0.00002 -0.00000 -0.00107 D118 -3.13982 -0.00000 0.00003 -0.00003 -0.00000 -3.13982 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00001 -0.00001 0.00000 -0.00490 D121 0.00317 0.00000 -0.00001 0.00002 0.00001 0.00318 D122 -3.14127 0.00000 -0.00003 0.00003 0.00001 -3.14126 D123 -3.14041 -0.00000 -0.00000 -0.00000 -0.00001 -3.14042 D124 -0.00166 0.00000 -0.00002 0.00001 -0.00001 -0.00167 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001734 0.000006 NO RMS Displacement 0.000311 0.000004 NO Predicted change in Energy=-1.383052D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763351 -1.700840 2.596147 2 9 0 -3.549943 -1.000430 1.766138 3 9 0 -6.991633 -0.957671 -1.399894 4 8 0 -0.814846 0.237139 -1.265315 5 7 0 -2.119866 2.019198 0.701102 6 7 0 1.555877 -1.052352 0.249747 7 7 0 -1.849757 2.725924 -0.421131 8 7 0 -3.659034 3.572656 0.624648 9 7 0 8.633685 0.988977 -1.670942 10 6 0 -1.514281 -0.222047 -0.134431 11 6 0 -0.878667 -1.580469 0.288889 12 6 0 -1.367709 0.817646 1.004401 13 6 0 -2.998800 -0.432955 -0.467823 14 6 0 -0.818933 -2.561536 -0.886429 15 6 0 0.489589 -1.407946 0.897793 16 6 0 -3.943145 -0.806484 0.486964 17 6 0 -3.470802 -0.247286 -1.767198 18 6 0 2.659176 -0.983984 1.074703 19 6 0 -5.286151 -0.989093 0.207531 20 6 0 -4.809860 -0.419869 -2.100720 21 6 0 -3.204080 2.530038 1.301405 22 6 0 2.417731 -1.300010 2.383120 23 6 0 -5.695242 -0.787872 -1.101304 24 6 0 3.954286 -0.573932 0.498275 25 6 0 -2.799826 3.645015 -0.421097 26 6 0 5.152341 -0.725793 1.207594 27 6 0 3.990977 -0.017981 -0.786396 28 6 0 6.357863 -0.323435 0.655774 29 6 0 5.191080 0.385877 -1.349820 30 6 0 6.380137 0.235495 -0.627525 31 6 0 7.626407 0.651928 -1.204677 32 1 0 -1.530068 -1.997304 1.061778 33 1 0 -0.313636 1.081905 1.108234 34 1 0 -1.735879 0.429290 1.952836 35 1 0 -0.160487 -2.178580 -1.666872 36 1 0 -1.815124 -2.714524 -1.308198 37 1 0 -0.436207 -3.526668 -0.546519 38 1 0 -1.013276 1.183826 -1.365840 39 1 0 -2.758013 0.033900 -2.532508 40 1 0 -5.983094 -1.275908 0.984503 41 1 0 -5.163601 -0.273302 -3.113895 42 1 0 -3.613223 2.120825 2.213678 43 1 0 3.102630 -1.306939 3.217999 44 1 0 -2.867503 4.391079 -1.199620 45 1 0 5.152708 -1.172523 2.195535 46 1 0 3.064833 0.095688 -1.337045 47 1 0 7.280724 -0.445814 1.211035 48 1 0 5.210893 0.817958 -2.343853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447920 0.000000 3 F 8.755594 4.676625 0.000000 4 O 4.599712 4.266385 6.292725 0.000000 5 N 5.073738 3.506790 6.083588 2.957297 0.000000 6 N 2.560122 5.326493 8.705757 3.094919 4.811364 7 N 5.960582 4.643328 6.400449 2.824489 1.353450 8 N 7.159194 4.714660 5.977362 4.773577 2.188176 9 N 9.348011 12.814524 15.748443 9.487071 11.060145 10 C 3.851037 2.891705 5.669561 1.406756 2.467393 11 C 2.834458 3.107157 6.372458 2.392347 3.829895 12 C 3.663038 2.940712 6.368745 2.407126 1.449640 13 C 5.014900 2.369888 4.133618 2.419644 2.855165 14 C 3.920811 4.114800 6.398301 2.824209 5.019542 15 C 1.745033 4.151856 7.839056 3.014447 4.311990 16 C 5.234466 1.352223 3.588366 3.734420 3.369671 17 C 6.251372 3.613579 3.610514 2.746026 3.613099 18 C 2.534329 6.247520 9.963054 4.362986 5.656670 19 C 6.542824 2.333196 2.343816 4.864719 4.395314 20 C 7.400143 4.108166 2.353832 4.133969 4.586427 21 C 5.942827 3.577681 5.814352 4.189735 1.340463 22 C 1.715522 6.006958 10.147143 5.111111 5.868229 23 C 7.497872 3.587439 1.341125 4.989571 4.889951 24 C 3.981589 7.622521 11.115910 5.149049 6.607630 25 C 7.097757 5.189107 6.301905 4.033171 2.089248 26 C 4.705531 8.724513 12.422917 6.530684 7.789512 27 C 4.969022 8.021602 11.039797 4.836360 6.610987 28 C 6.079543 9.992789 13.521726 7.446648 8.795559 29 C 6.287274 9.382777 12.256677 6.008361 7.766849 30 C 6.759418 10.289005 13.447098 7.223196 8.786177 31 C 8.190440 11.681901 14.707685 8.451655 10.024532 32 H 2.775239 2.360037 6.080243 3.304489 4.075566 33 H 3.334285 3.904182 7.419314 2.568769 2.075269 34 H 3.346260 2.317280 6.386503 3.352867 2.059634 35 H 4.388056 4.966085 6.944527 2.534785 5.202673 36 H 4.787483 3.924188 5.467283 3.116843 5.151531 37 H 3.827393 4.628781 7.092363 3.850491 5.928566 38 H 5.212968 4.584205 6.350427 0.972468 2.488903 39 H 6.458516 4.491698 4.493280 2.328731 3.847710 40 H 6.949280 2.570422 2.608404 5.836248 5.085525 41 H 8.352916 5.191082 2.597664 4.752839 5.392039 42 H 5.822870 3.153812 5.826551 4.845883 2.127988 43 H 2.452363 6.816053 11.105903 6.150683 6.683743 44 H 8.043782 6.191107 6.757047 4.633889 3.130100 45 H 4.439150 8.714937 12.667213 7.041045 8.081506 46 H 4.898401 7.388266 10.111678 3.882919 5.893644 47 H 6.780101 10.859055 14.518234 8.493349 9.731773 48 H 7.108344 9.846359 12.367116 6.148993 8.028371 6 7 8 9 10 6 N 0.000000 7 N 5.130671 0.000000 8 N 6.980440 2.254793 0.000000 9 N 7.612584 10.699606 12.769341 0.000000 10 C 3.203571 2.980819 4.424470 10.334828 0.000000 11 C 2.491474 4.471261 5.864970 10.046284 1.558369 12 C 3.551584 2.430234 3.603396 10.354453 1.548994 13 C 4.652272 3.361696 4.204084 11.780666 1.536043 14 C 3.034511 5.407064 6.926604 10.127862 2.553864 15 C 1.297451 4.929603 6.487840 8.869607 2.547025 16 C 5.509625 4.205333 4.390506 12.886307 2.574312 17 C 5.475737 3.644127 4.510910 12.167836 2.548439 18 C 1.379310 6.027554 7.802902 6.864831 4.411382 19 C 6.842450 5.099546 4.861178 14.184613 3.864233 20 C 6.815227 4.634570 4.969133 13.523995 3.842690 21 C 6.049520 2.199930 1.323645 12.302130 3.534263 22 C 2.314176 6.502570 7.985121 7.766143 4.791741 23 C 7.380651 5.253300 5.112657 14.449908 4.328446 24 C 2.458255 6.739530 8.670225 5.389338 5.516282 25 C 6.441074 1.321877 1.355380 11.804314 4.085214 26 C 3.736130 7.974739 9.821243 4.831787 6.818991 27 C 2.841343 6.463483 8.567753 4.832300 5.547483 28 C 4.873936 8.821753 10.747963 3.509331 7.912354 29 C 4.223957 7.477410 9.611378 3.509755 6.841681 30 C 5.069679 8.600930 10.653147 2.595175 7.923025 31 C 6.470800 9.732065 11.799926 1.160006 9.244535 32 H 3.327970 4.960858 5.978966 10.940179 2.140725 33 H 2.964309 2.720556 4.198736 9.369472 2.164730 34 H 3.991420 3.305029 3.917059 10.998767 2.197733 35 H 2.808509 5.334761 7.111091 9.347240 2.830045 36 H 4.068618 5.512401 6.831144 11.091668 2.771403 37 H 3.274855 6.411611 7.884075 10.194033 3.500368 38 H 3.769769 1.992548 4.082718 9.653751 1.934904 39 H 5.246955 3.539752 4.827242 11.464086 2.713514 40 H 7.577989 5.922410 5.388814 15.027685 4.725772 41 H 7.554627 5.218037 5.570621 13.929845 4.711409 42 H 6.375396 3.227720 2.152889 12.897989 3.925331 43 H 3.356752 7.350741 8.732469 7.730817 5.807895 44 H 7.162255 2.101093 2.150416 12.003074 4.924101 45 H 4.091177 8.430856 10.130705 5.633731 7.126071 46 H 2.472419 5.648915 7.819714 5.649917 4.745053 47 H 5.836595 9.802529 11.669201 3.492122 8.900139 48 H 4.856332 7.562405 9.750689 3.492501 7.154797 11 12 13 14 15 11 C 0.000000 12 C 2.549917 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532134 3.910916 3.075371 0.000000 15 C 1.507532 2.900721 3.870965 2.495285 0.000000 16 C 3.166910 3.088432 1.393891 3.837593 4.492179 17 C 3.567077 3.638522 1.394860 3.628212 4.912638 18 C 3.672823 4.412099 5.890307 4.293245 2.217690 19 C 4.447726 4.387880 2.448952 4.860593 5.831901 20 C 4.744629 4.798085 2.438536 4.689215 6.168592 21 C 4.830011 2.528390 3.457114 6.033214 5.414223 22 C 3.915444 4.551361 6.182109 4.770471 2.436304 23 C 5.075456 5.073384 2.792502 5.193308 6.529397 24 C 4.941092 5.524154 7.021298 5.352719 3.585989 25 C 5.612541 3.475200 4.083089 6.531596 6.171882 26 C 6.160158 6.703323 8.326696 6.588703 4.722559 27 C 5.225996 5.711457 7.009328 5.441959 4.126526 28 C 7.354053 7.817165 9.424521 7.674236 5.972552 29 C 6.587390 6.981868 8.277834 6.709861 5.511223 30 C 7.538420 7.939219 9.404084 7.727679 6.302860 31 C 8.919115 9.262916 10.705837 9.041648 7.719950 32 H 1.093359 2.820213 2.635155 2.149321 2.110273 33 H 2.842327 1.091643 3.462494 4.184336 2.624655 34 H 2.746392 1.088990 2.863220 4.224602 3.072663 35 H 2.167606 4.191712 3.541319 1.090549 2.755718 36 H 2.171110 4.245529 2.704233 1.092561 3.447498 37 H 2.163647 4.705966 4.017976 1.092473 2.726191 38 H 3.224527 2.424408 2.713434 3.780918 3.754986 39 H 3.754785 3.880326 2.130459 3.633992 4.938907 40 H 5.160602 5.068051 3.424300 5.641080 6.474610 41 H 5.625681 5.706078 3.422507 5.392009 7.024216 42 H 4.988205 2.864081 3.753633 6.272418 5.569277 43 H 4.950276 5.421975 7.181684 5.813691 3.495932 44 H 6.467651 4.458308 4.880991 7.254901 7.021246 45 H 6.338706 6.920651 8.607410 6.862096 4.846054 46 H 4.583051 5.064684 6.148387 4.727319 3.726567 47 H 8.289358 8.742678 10.415726 8.630185 6.866101 48 H 7.054539 7.381653 8.513714 7.064267 6.144398 16 17 18 19 20 16 C 0.000000 17 C 2.370034 0.000000 18 C 6.630806 6.796746 0.000000 19 C 1.383869 2.783042 7.992511 0.000000 20 C 2.756225 1.390718 8.135602 2.424642 0.000000 21 C 3.513106 4.147408 6.839409 4.232713 4.780683 22 C 6.655803 7.280673 1.367525 8.011220 8.550879 23 C 2.364908 2.384068 8.635379 1.385964 1.384976 24 C 7.900863 7.769878 1.475710 9.254327 9.142689 25 C 4.684826 4.172793 7.312027 5.296408 4.835767 26 C 9.124346 9.134383 2.510019 10.489593 10.501617 27 C 8.074248 7.529456 2.484058 9.380621 8.907507 28 C 10.313709 10.123204 3.780491 11.671636 11.503286 29 C 9.393060 8.695016 3.763690 10.681210 10.061405 30 C 10.435419 9.928391 4.269691 11.760069 11.305566 31 C 11.783173 11.147783 5.704837 13.092801 12.514486 32 H 2.751618 3.851249 4.310076 3.981757 4.821486 33 H 4.138276 4.472422 3.620308 5.461337 5.724398 34 H 2.923687 4.160093 4.699465 4.202658 5.157688 35 H 4.564007 3.833817 4.110206 5.585758 4.989785 36 H 3.375159 3.006529 5.356523 4.162040 3.855123 37 H 4.556984 4.631757 4.321458 5.525381 5.585390 38 H 3.997294 2.872039 4.913507 5.045249 4.186399 39 H 3.350821 1.082974 6.587412 3.865981 2.145325 40 H 2.151579 3.865428 8.647670 1.082441 3.409968 41 H 3.839269 2.163293 8.901981 3.399889 1.083116 42 H 3.414605 4.634178 7.090846 4.061391 5.147921 43 H 7.573108 8.317756 2.212390 8.918273 9.575132 44 H 5.569222 4.711745 8.037912 6.064336 5.265923 45 H 9.262167 9.535421 2.740349 10.628056 10.875525 46 H 7.297444 6.558750 2.673346 8.561624 7.928416 47 H 11.252982 11.158163 4.654774 12.618579 12.535973 48 H 9.718475 8.765792 4.630850 10.952758 10.099842 21 22 23 24 25 21 C 0.000000 22 C 6.887970 0.000000 23 C 4.794521 8.844424 0.000000 24 C 7.843586 2.537880 9.783549 0.000000 25 C 2.091317 7.716204 5.338221 8.016407 0.000000 26 C 8.968779 3.031449 11.090759 1.400546 9.219195 27 C 7.913290 3.763581 9.721869 1.400289 7.724376 28 C 9.999494 4.411583 12.189355 2.421722 10.038501 29 C 9.061188 4.946567 10.952235 2.422054 8.679809 30 C 10.042057 5.207920 12.127924 2.794164 9.794854 31 C 11.274182 6.619113 13.399629 4.229332 10.875610 32 H 4.832863 4.221052 4.846682 5.694003 5.970508 33 H 3.238684 3.841773 6.110631 4.618333 3.884524 34 H 2.644450 4.519745 5.146437 5.958202 4.136233 35 H 6.343911 4.880730 5.734758 4.918751 6.514010 36 H 6.020354 5.791695 4.337063 6.413390 6.496177 37 H 6.910835 4.656797 5.955354 5.393206 7.552182 38 H 3.704876 5.656496 5.087080 5.589392 3.184612 39 H 4.596583 7.261615 3.369120 7.389863 4.183295 40 H 4.723195 8.516488 2.161395 9.974002 6.026971 41 H 5.585098 9.420611 2.144282 9.811933 5.309596 42 H 1.080322 6.935649 4.876928 8.214105 3.150684 43 H 7.626947 1.079888 9.814702 2.942705 8.520790 44 H 3.135584 8.553258 5.901466 8.606450 1.080412 45 H 9.183916 2.744365 11.344388 2.162225 9.659100 46 H 7.224040 4.025711 8.807677 2.146606 6.915989 47 H 10.899311 5.074657 13.184826 3.404355 11.000738 48 H 9.329034 5.884881 11.093530 3.405013 8.709813 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385525 2.788424 0.000000 29 C 2.788848 1.385927 2.426296 0.000000 30 C 2.408157 2.407816 1.399913 1.399350 0.000000 31 C 3.719969 3.720227 2.453939 2.454112 1.435169 32 H 6.803866 6.149424 8.073793 7.527894 8.391096 33 H 5.757998 4.830017 6.832905 6.068639 6.966769 34 H 7.024043 6.363986 8.231501 7.674124 8.518541 35 H 6.212832 4.762151 7.164156 5.942746 7.048955 36 H 7.670060 6.422961 8.739119 7.661665 8.736603 37 H 6.492587 5.654059 7.606944 6.900699 7.786076 38 H 6.948671 5.179058 7.790535 6.255478 7.490460 39 H 8.782892 6.971404 9.663955 8.044297 9.336776 40 H 11.151247 10.207868 12.382023 11.535716 12.559158 41 H 11.193689 9.449272 12.122585 10.524538 11.819425 42 H 9.270952 8.449781 10.383835 9.655274 10.559080 43 H 2.929295 4.299506 4.257794 5.300209 5.282917 44 H 9.812999 8.163903 10.525042 9.000276 10.154557 45 H 1.084249 3.402132 2.131716 3.872934 3.385080 46 H 3.392301 1.083456 3.871826 2.145996 3.393259 47 H 2.146722 3.872365 1.083958 3.408269 2.157670 48 H 3.872902 2.147710 3.408237 1.084061 2.156890 31 32 33 34 35 31 C 0.000000 32 H 9.797770 0.000000 33 H 8.281227 3.311102 0.000000 34 H 9.882907 2.593204 1.778211 0.000000 35 H 8.298260 3.058454 4.284323 4.731293 0.000000 36 H 10.024281 2.492478 4.744099 4.530363 1.775867 37 H 9.104920 2.474289 4.898181 4.856494 1.774415 38 H 8.657540 4.034848 2.573116 3.479237 3.481902 39 H 10.487196 4.307265 4.508691 4.617294 3.520162 40 H 13.918605 4.511743 6.141445 4.678056 6.461220 41 H 12.964778 5.797499 6.571539 6.157490 5.545729 42 H 11.839430 4.756616 3.631617 2.540423 6.742769 43 H 6.622823 5.156335 4.672104 5.293987 5.938826 44 H 11.140172 6.907539 4.774836 5.187901 7.120862 45 H 4.583585 6.828262 6.012119 7.076534 6.645327 46 H 4.597268 5.589999 4.285565 5.829361 3.960275 47 H 2.675855 8.947596 7.747180 9.089291 8.164340 48 H 2.675817 8.060061 6.519738 8.177422 6.187832 36 37 38 39 40 36 H 0.000000 37 H 1.772327 0.000000 38 H 3.980378 4.815916 0.000000 39 H 3.153063 4.691756 2.393231 0.000000 40 H 4.969715 6.178828 6.022748 4.948344 0.000000 41 H 4.520222 6.286817 4.733299 2.493840 4.298099 42 H 6.246389 7.043174 4.522239 5.254800 4.320295 43 H 6.830231 5.623358 6.645011 8.319454 9.356274 44 H 7.183932 8.308337 3.708404 4.557805 6.825836 45 H 7.950131 6.655586 7.500341 9.294587 11.201936 46 H 5.631350 5.099380 4.220882 5.944619 9.441179 47 H 9.707112 8.493037 8.836653 10.724761 13.291699 48 H 7.931956 7.348191 6.311152 8.009607 11.864551 41 42 43 44 45 41 H 0.000000 42 H 6.043058 0.000000 43 H 10.463836 7.606636 0.000000 44 H 5.540123 4.166624 9.360837 0.000000 45 H 11.637220 9.364188 2.294846 10.334627 0.000000 46 H 8.426179 7.829767 4.766258 7.325427 4.294962 47 H 13.175584 11.237038 4.714436 11.497535 2.454751 48 H 10.460112 10.016665 6.316182 8.907128 4.956959 46 47 48 46 H 0.000000 47 H 4.955772 0.000000 48 H 2.478085 4.303318 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833515 0.0627098 0.0596590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8602992055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8181854361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000021 -0.000025 -0.000016 Rot= 1.000000 0.000012 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2509 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 815 242. Error on total polarization charges = 0.01041 SCF Done: E(RwB97XD) = -1794.99622178 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006999 0.000002109 -0.000011019 2 9 -0.000000658 -0.000002727 -0.000000917 3 9 -0.000004201 0.000001796 0.000000008 4 8 -0.000002946 0.000003804 -0.000002719 5 7 0.000004446 -0.000001805 0.000021312 6 7 0.000004160 -0.000001365 0.000005605 7 7 0.000003634 0.000010555 0.000001502 8 7 0.000014836 -0.000009330 0.000001358 9 7 -0.000009929 -0.000000297 0.000003718 10 6 -0.000002442 -0.000009480 0.000011312 11 6 0.000001459 0.000002797 -0.000004231 12 6 -0.000007054 -0.000003148 -0.000006366 13 6 -0.000001169 0.000003453 -0.000017632 14 6 -0.000000805 -0.000001160 -0.000008250 15 6 0.000003773 -0.000005541 0.000007255 16 6 0.000003107 -0.000001792 0.000011542 17 6 0.000003141 0.000005345 0.000005388 18 6 -0.000008634 0.000001543 -0.000007147 19 6 -0.000004088 0.000000391 -0.000003784 20 6 -0.000005357 0.000000795 0.000002697 21 6 -0.000003079 -0.000010723 0.000000379 22 6 0.000007286 -0.000007285 0.000002625 23 6 0.000009179 0.000003336 -0.000000045 24 6 0.000004421 -0.000000959 -0.000001285 25 6 -0.000011496 0.000005127 -0.000000259 26 6 0.000004506 0.000000597 -0.000006781 27 6 -0.000002158 0.000004451 -0.000005452 28 6 -0.000010736 -0.000003105 -0.000000181 29 6 0.000001368 -0.000002805 0.000008355 30 6 -0.000000074 0.000002813 -0.000004179 31 6 0.000012003 0.000004051 -0.000006779 32 1 0.000001260 -0.000003373 0.000000292 33 1 0.000000660 -0.000000628 -0.000000567 34 1 0.000000309 -0.000001663 0.000002064 35 1 -0.000001010 0.000002329 -0.000000405 36 1 -0.000001309 0.000002081 -0.000002880 37 1 -0.000000114 0.000000534 -0.000005523 38 1 0.000001090 0.000003198 0.000001796 39 1 0.000001856 0.000002862 0.000001309 40 1 0.000001168 -0.000001652 0.000000598 41 1 -0.000001322 0.000004527 0.000001445 42 1 -0.000000968 0.000002907 0.000007304 43 1 0.000002400 -0.000003559 -0.000003825 44 1 -0.000000468 0.000003022 0.000006225 45 1 -0.000000195 -0.000005258 -0.000000165 46 1 -0.000000631 0.000000606 -0.000000200 47 1 0.000002393 -0.000001763 -0.000001646 48 1 -0.000000614 0.000004389 -0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021312 RMS 0.000005252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014230 RMS 0.000002554 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.53D-08 DEPred=-1.38D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.44D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00144 0.00315 0.00458 0.00536 0.00713 Eigenvalues --- 0.00756 0.00943 0.01286 0.01486 0.01612 Eigenvalues --- 0.01769 0.01791 0.01822 0.02063 0.02099 Eigenvalues --- 0.02102 0.02152 0.02159 0.02184 0.02190 Eigenvalues --- 0.02194 0.02206 0.02211 0.02218 0.02219 Eigenvalues --- 0.02246 0.02254 0.02278 0.02286 0.02296 Eigenvalues --- 0.02434 0.02501 0.02548 0.02632 0.02711 Eigenvalues --- 0.03817 0.04710 0.04909 0.05137 0.05506 Eigenvalues --- 0.05614 0.05684 0.05959 0.06422 0.06709 Eigenvalues --- 0.07255 0.07704 0.08385 0.09294 0.12763 Eigenvalues --- 0.14760 0.15852 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16015 Eigenvalues --- 0.16049 0.16074 0.16161 0.16396 0.17110 Eigenvalues --- 0.17738 0.19123 0.20627 0.22020 0.22332 Eigenvalues --- 0.22788 0.23301 0.23634 0.23805 0.24151 Eigenvalues --- 0.24209 0.24539 0.24949 0.24978 0.25023 Eigenvalues --- 0.25179 0.25322 0.25856 0.26034 0.26928 Eigenvalues --- 0.27564 0.28963 0.29026 0.29577 0.30674 Eigenvalues --- 0.31480 0.32634 0.33199 0.34003 0.34506 Eigenvalues --- 0.34532 0.34584 0.34648 0.34915 0.35178 Eigenvalues --- 0.35483 0.35491 0.35520 0.35562 0.35642 Eigenvalues --- 0.35715 0.35811 0.35968 0.35992 0.36065 Eigenvalues --- 0.36507 0.39412 0.40345 0.41961 0.42616 Eigenvalues --- 0.43177 0.43568 0.45072 0.46011 0.46614 Eigenvalues --- 0.46783 0.47544 0.47597 0.47699 0.48050 Eigenvalues --- 0.48226 0.48747 0.49557 0.50060 0.52618 Eigenvalues --- 0.53265 0.54919 0.54956 0.56494 0.61042 Eigenvalues --- 0.62674 0.65396 1.29243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.23653705D-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: 1.82466 -0.82466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031868 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 3.29763 -0.00001 0.00001 -0.00001 -0.00001 3.29763 R2 3.24187 0.00001 -0.00000 0.00001 0.00001 3.24187 R3 2.55533 -0.00000 0.00001 -0.00000 0.00000 2.55534 R4 2.53436 0.00000 0.00001 0.00000 0.00001 2.53437 R5 2.65838 0.00000 0.00000 0.00000 0.00000 2.65839 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55765 0.00001 -0.00000 0.00002 0.00001 2.55766 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53310 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00001 2.45182 R11 2.60652 -0.00001 0.00001 -0.00001 -0.00000 2.60652 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50133 -0.00000 0.00000 -0.00000 0.00000 2.50133 R14 2.56130 -0.00001 0.00000 -0.00001 -0.00000 2.56129 R15 2.19209 -0.00001 -0.00000 -0.00000 -0.00001 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92717 -0.00000 -0.00001 -0.00000 -0.00002 2.92716 R18 2.90270 -0.00000 -0.00001 -0.00001 -0.00002 2.90268 R19 2.89531 0.00000 -0.00000 0.00001 0.00000 2.89532 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06615 0.00000 0.00001 -0.00000 0.00001 2.06616 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00001 -0.00002 0.00001 -0.00001 2.63406 R25 2.63590 -0.00001 0.00001 -0.00001 0.00000 2.63591 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00001 0.00000 0.00001 2.61515 R30 2.62808 0.00000 -0.00001 0.00000 -0.00001 2.62807 R31 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00001 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00001 0.00000 -0.00001 2.78868 R34 2.61909 -0.00000 -0.00002 -0.00000 -0.00002 2.61908 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61723 -0.00000 0.00001 -0.00000 0.00000 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64665 -0.00000 -0.00001 0.00000 -0.00001 2.64664 R41 2.64616 0.00000 -0.00000 -0.00000 -0.00001 2.64616 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00001 0.00000 -0.00000 -0.00000 2.61826 R44 2.04893 0.00000 0.00001 0.00000 0.00001 2.04894 R45 2.61902 -0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64545 0.00000 -0.00001 0.00000 -0.00001 2.64545 R48 2.04838 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R51 2.71208 0.00000 0.00001 0.00000 0.00001 2.71209 A1 1.56202 0.00000 -0.00000 0.00000 -0.00000 1.56201 A2 1.87487 0.00000 0.00003 0.00000 0.00003 1.87490 A3 2.09756 0.00000 -0.00003 -0.00000 -0.00003 2.09753 A4 1.91108 -0.00000 0.00000 -0.00001 -0.00001 1.91107 A5 2.26770 0.00000 0.00002 0.00000 0.00002 2.26772 A6 1.95221 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79220 0.00000 -0.00000 0.00001 0.00001 1.79221 A8 1.79122 0.00001 -0.00001 0.00002 0.00001 1.79124 A9 1.87561 -0.00000 0.00001 -0.00000 0.00001 1.87562 A10 1.90169 -0.00000 0.00002 -0.00002 -0.00000 1.90169 A11 1.92928 -0.00000 0.00001 -0.00004 -0.00003 1.92925 A12 1.92493 0.00000 -0.00001 0.00003 0.00003 1.92496 A13 1.91077 0.00000 -0.00002 0.00004 0.00002 1.91079 A14 1.92110 -0.00000 -0.00001 -0.00001 -0.00003 1.92108 A15 1.94517 -0.00000 -0.00000 -0.00001 -0.00002 1.94516 A16 1.96076 0.00000 0.00001 -0.00001 0.00000 1.96076 A17 1.85599 0.00000 0.00001 0.00001 0.00002 1.85601 A18 1.92595 0.00000 0.00000 0.00001 0.00001 1.92597 A19 1.89798 0.00000 -0.00001 0.00001 -0.00001 1.89797 A20 1.87428 -0.00000 -0.00001 -0.00000 -0.00001 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00001 -0.00002 1.93200 A22 1.89680 -0.00000 -0.00001 -0.00002 -0.00003 1.89677 A23 1.87800 0.00000 -0.00000 0.00002 0.00002 1.87801 A24 1.90052 0.00000 0.00000 -0.00000 0.00000 1.90052 A25 1.94868 0.00000 0.00000 0.00001 0.00001 1.94870 A26 1.90703 0.00000 0.00001 0.00001 0.00001 1.90704 A27 2.14467 -0.00000 -0.00001 -0.00000 -0.00001 2.14466 A28 2.10708 0.00000 0.00001 -0.00001 -0.00000 2.10708 A29 2.03142 0.00000 -0.00000 0.00001 0.00001 2.03143 A30 1.92587 -0.00000 0.00000 -0.00001 -0.00000 1.92587 A31 1.92863 -0.00000 0.00001 -0.00001 0.00000 1.92863 A32 1.91843 0.00000 0.00001 0.00001 0.00001 1.91844 A33 1.90014 0.00000 -0.00001 0.00000 -0.00000 1.90014 A34 1.89797 -0.00000 -0.00001 0.00000 -0.00001 1.89796 A35 1.89213 -0.00000 -0.00000 0.00000 -0.00000 1.89213 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11330 0.00000 -0.00001 0.00000 -0.00001 2.11329 A38 2.18405 -0.00000 0.00001 -0.00000 0.00001 2.18406 A39 2.08221 0.00000 -0.00001 0.00001 0.00000 2.08221 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15860 -0.00000 0.00001 -0.00001 -0.00000 2.15859 A42 2.13259 -0.00000 -0.00000 -0.00001 -0.00001 2.13258 A43 2.06025 -0.00000 0.00000 -0.00001 -0.00000 2.06024 A44 2.09033 0.00000 0.00000 0.00001 0.00001 2.09034 A45 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07391 0.00000 0.00000 -0.00001 -0.00000 2.07390 A47 2.20544 -0.00000 -0.00000 0.00000 -0.00000 2.20544 A48 2.04652 -0.00000 -0.00001 -0.00000 -0.00001 2.04651 A49 2.11166 -0.00000 -0.00001 -0.00000 -0.00002 2.11164 A50 2.12501 0.00000 0.00002 0.00000 0.00003 2.12503 A51 2.06627 -0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12000 0.00000 -0.00000 0.00000 0.00000 2.12000 A53 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A54 1.92753 -0.00000 0.00000 -0.00001 -0.00000 1.92753 A55 2.14140 0.00001 -0.00000 0.00002 0.00002 2.14142 A56 2.21423 -0.00000 -0.00000 -0.00002 -0.00002 2.21421 A57 1.92098 -0.00000 0.00000 -0.00001 -0.00000 1.92097 A58 2.11079 0.00000 0.00001 0.00001 0.00002 2.11080 A59 2.25133 -0.00000 -0.00001 -0.00000 -0.00001 2.25131 A60 2.06825 -0.00000 0.00001 -0.00000 0.00000 2.06826 A61 2.08396 -0.00000 -0.00001 -0.00000 -0.00001 2.08395 A62 2.13098 0.00000 0.00000 0.00001 0.00001 2.13098 A63 2.12090 -0.00000 -0.00001 0.00000 -0.00000 2.12089 A64 2.08481 0.00000 0.00001 -0.00000 0.00000 2.08481 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00261 -0.00001 0.00001 -0.00002 -0.00001 2.00260 A67 2.12366 0.00000 0.00001 0.00001 0.00002 2.12368 A68 2.15690 0.00000 -0.00001 0.00001 -0.00001 2.15689 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10184 -0.00000 -0.00000 -0.00000 -0.00001 2.10184 A71 2.07402 0.00000 0.00001 -0.00000 0.00001 2.07403 A72 2.10755 -0.00000 0.00000 -0.00001 -0.00000 2.10754 A73 2.07776 0.00000 0.00001 -0.00000 0.00000 2.07777 A74 2.09787 0.00000 -0.00001 0.00001 -0.00000 2.09787 A75 2.08850 0.00000 0.00000 0.00000 0.00001 2.08851 A76 2.09898 -0.00000 -0.00001 0.00000 -0.00000 2.09898 A77 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A78 2.08822 0.00000 -0.00000 0.00001 0.00001 2.08822 A79 2.09988 -0.00000 0.00000 -0.00001 -0.00000 2.09987 A80 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A81 2.09735 -0.00000 -0.00000 -0.00001 -0.00001 2.09734 A82 2.09245 0.00000 0.00000 0.00001 0.00001 2.09246 A83 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A84 3.14156 0.00000 -0.00003 0.00001 -0.00002 3.14154 A85 3.14104 -0.00000 0.00033 -0.00035 -0.00002 3.14103 D1 0.00693 -0.00000 0.00007 -0.00016 -0.00009 0.00684 D2 3.13885 -0.00000 0.00002 -0.00005 -0.00003 3.13882 D3 -0.00533 0.00000 -0.00006 0.00016 0.00010 -0.00523 D4 3.12256 0.00000 -0.00006 0.00005 -0.00001 3.12255 D5 -2.84361 0.00000 0.00020 0.00008 0.00029 -2.84332 D6 -0.75789 0.00000 0.00021 0.00011 0.00032 -0.75757 D7 1.35533 -0.00000 0.00021 0.00006 0.00027 1.35560 D8 3.03793 -0.00000 0.00002 -0.00023 -0.00021 3.03772 D9 0.00978 -0.00000 0.00011 -0.00012 -0.00001 0.00977 D10 -1.02768 0.00000 -0.00014 -0.00004 -0.00017 -1.02785 D11 1.05874 -0.00000 -0.00014 -0.00006 -0.00020 1.05854 D12 3.12181 0.00000 -0.00014 -0.00005 -0.00019 3.12162 D13 1.97431 -0.00000 -0.00026 -0.00016 -0.00042 1.97389 D14 -2.22246 -0.00000 -0.00026 -0.00019 -0.00045 -2.22290 D15 -0.15938 -0.00000 -0.00026 -0.00018 -0.00044 -0.15982 D16 -0.01592 0.00000 -0.00011 0.00007 -0.00004 -0.01596 D17 3.13208 0.00000 -0.00003 0.00008 0.00005 3.13213 D18 -3.02956 0.00000 -0.00000 0.00019 0.00019 -3.02937 D19 0.11844 0.00000 0.00008 0.00019 0.00028 0.11872 D20 -0.00641 0.00000 -0.00006 0.00011 0.00005 -0.00636 D21 -3.13788 0.00000 -0.00001 -0.00000 -0.00001 -3.13789 D22 0.00217 0.00000 0.00001 0.00002 0.00004 0.00221 D23 -3.12648 0.00000 0.00004 -0.00002 0.00002 -3.12646 D24 -0.00075 0.00000 -0.00008 0.00014 0.00006 -0.00069 D25 3.13559 -0.00000 -0.00003 0.00000 -0.00003 3.13556 D26 0.01429 0.00000 0.00006 0.00001 0.00008 0.01437 D27 -3.13404 -0.00000 -0.00003 0.00001 -0.00002 -3.13406 D28 -0.00838 -0.00000 0.00001 -0.00010 -0.00009 -0.00847 D29 3.13857 0.00000 -0.00003 0.00004 0.00001 3.13858 D30 -0.92151 -0.00000 -0.00005 0.00008 0.00003 -0.92148 D31 1.25024 0.00000 -0.00004 0.00007 0.00004 1.25027 D32 -2.98730 0.00000 -0.00004 0.00007 0.00003 -2.98726 D33 -2.99233 -0.00000 -0.00007 0.00009 0.00001 -2.99232 D34 -0.82058 0.00000 -0.00006 0.00008 0.00002 -0.82056 D35 1.22507 -0.00000 -0.00006 0.00008 0.00002 1.22509 D36 1.17453 -0.00000 -0.00004 0.00005 0.00001 1.17454 D37 -2.93691 0.00000 -0.00003 0.00005 0.00002 -2.93689 D38 -0.89126 -0.00000 -0.00003 0.00004 0.00002 -0.89124 D39 1.23013 -0.00000 -0.00005 -0.00005 -0.00010 1.23004 D40 -0.85405 -0.00000 -0.00004 -0.00002 -0.00006 -0.85410 D41 -2.96124 -0.00000 -0.00005 -0.00003 -0.00008 -2.96132 D42 -2.99825 -0.00000 -0.00002 -0.00005 -0.00007 -2.99832 D43 1.20076 -0.00000 -0.00001 -0.00002 -0.00003 1.20073 D44 -0.90643 -0.00000 -0.00003 -0.00003 -0.00005 -0.90648 D45 -0.88808 0.00000 -0.00006 0.00002 -0.00004 -0.88812 D46 -2.97226 0.00000 -0.00005 0.00005 -0.00000 -2.97226 D47 1.20373 0.00000 -0.00006 0.00004 -0.00002 1.20371 D48 -3.07161 0.00000 -0.00010 -0.00003 -0.00014 -3.07175 D49 0.06361 0.00000 -0.00009 -0.00010 -0.00019 0.06342 D50 1.14869 0.00000 -0.00011 -0.00003 -0.00015 1.14854 D51 -1.99928 0.00000 -0.00010 -0.00010 -0.00020 -1.99947 D52 -0.96996 -0.00000 -0.00009 -0.00009 -0.00018 -0.97013 D53 2.16527 -0.00000 -0.00008 -0.00015 -0.00023 2.16504 D54 1.11852 -0.00000 -0.00009 0.00000 -0.00008 1.11843 D55 -0.98389 0.00000 -0.00008 0.00000 -0.00008 -0.98397 D56 -3.07153 -0.00000 -0.00009 0.00000 -0.00009 -3.07162 D57 -1.07267 -0.00000 -0.00010 0.00002 -0.00008 -1.07275 D58 3.10811 0.00000 -0.00010 0.00002 -0.00008 3.10803 D59 1.02047 -0.00000 -0.00010 0.00002 -0.00009 1.02038 D60 -3.12424 0.00000 -0.00009 0.00001 -0.00007 -3.12431 D61 1.05654 0.00000 -0.00009 0.00002 -0.00007 1.05647 D62 -1.03110 0.00000 -0.00009 0.00001 -0.00008 -1.03118 D63 1.92994 0.00000 0.00006 -0.00009 -0.00003 1.92991 D64 -1.22247 0.00000 0.00000 0.00003 0.00003 -1.22244 D65 -2.17091 -0.00000 0.00006 -0.00011 -0.00004 -2.17096 D66 0.95986 -0.00000 0.00001 0.00001 0.00002 0.95988 D67 -0.10478 -0.00000 0.00005 -0.00009 -0.00005 -0.10483 D68 3.02599 0.00000 -0.00001 0.00002 0.00001 3.02600 D69 -0.00451 -0.00000 0.00002 -0.00004 -0.00002 -0.00453 D70 3.13093 -0.00000 0.00002 -0.00004 -0.00002 3.13091 D71 -3.13999 0.00000 0.00001 0.00003 0.00003 -3.13996 D72 -0.00455 0.00000 0.00001 0.00002 0.00003 -0.00452 D73 -3.13284 0.00000 -0.00002 0.00005 0.00003 -3.13281 D74 0.01616 0.00000 -0.00003 0.00006 0.00003 0.01619 D75 0.00278 -0.00000 -0.00001 -0.00001 -0.00002 0.00276 D76 -3.13140 0.00000 -0.00002 -0.00000 -0.00002 -3.13143 D77 3.13847 -0.00000 -0.00000 -0.00002 -0.00002 3.13845 D78 -0.00160 -0.00000 0.00000 -0.00002 -0.00001 -0.00162 D79 0.00290 -0.00000 -0.00000 -0.00002 -0.00002 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00001 -0.00001 -3.13719 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D83 3.13451 -0.00000 0.00001 -0.00001 0.00000 3.13451 D84 -0.00670 -0.00000 0.00001 -0.00001 -0.00000 -0.00670 D85 0.00305 -0.00000 0.00004 -0.00014 -0.00010 0.00295 D86 -3.12342 0.00000 0.00004 -0.00002 0.00002 -3.12340 D87 3.13056 -0.00000 0.00001 -0.00010 -0.00009 3.13047 D88 0.00409 0.00000 0.00001 0.00002 0.00004 0.00413 D89 -2.92708 0.00000 0.00039 0.00002 0.00040 -2.92668 D90 0.21611 0.00000 0.00040 0.00001 0.00041 0.21651 D91 0.22910 0.00000 0.00041 -0.00003 0.00039 0.22949 D92 -2.91090 0.00000 0.00042 -0.00003 0.00039 -2.91051 D93 -3.14125 0.00000 -0.00001 0.00001 0.00000 -3.14125 D94 0.00067 0.00000 -0.00000 0.00000 -0.00000 0.00067 D95 -0.00119 0.00000 -0.00001 0.00000 -0.00001 -0.00120 D96 3.14073 0.00000 -0.00001 -0.00000 -0.00001 3.14072 D97 3.13966 -0.00000 0.00001 -0.00000 0.00001 3.13967 D98 -0.00227 -0.00000 0.00001 0.00000 0.00001 -0.00226 D99 -0.00231 0.00000 0.00001 0.00000 0.00001 -0.00230 D100 3.13895 0.00000 0.00001 0.00001 0.00001 3.13896 D101 -3.13074 0.00000 0.00001 0.00001 0.00002 -3.13073 D102 0.02387 0.00000 0.00002 0.00001 0.00003 0.02391 D103 0.00926 0.00000 0.00000 0.00001 0.00001 0.00928 D104 -3.11930 0.00000 0.00001 0.00002 0.00003 -3.11927 D105 3.13292 -0.00000 -0.00001 -0.00001 -0.00002 3.13290 D106 -0.00610 -0.00000 -0.00001 -0.00001 -0.00002 -0.00612 D107 -0.00713 -0.00000 0.00000 -0.00001 -0.00001 -0.00714 D108 3.13704 -0.00000 0.00000 -0.00002 -0.00001 3.13703 D109 -0.00522 -0.00000 0.00000 -0.00001 -0.00001 -0.00522 D110 -3.14013 -0.00000 -0.00000 0.00000 -0.00000 -3.14013 D111 3.12355 -0.00000 -0.00001 -0.00001 -0.00002 3.12353 D112 -0.01136 -0.00000 -0.00001 -0.00000 -0.00002 -0.01137 D113 0.00098 0.00000 -0.00001 0.00001 0.00000 0.00098 D114 -3.13860 0.00000 0.00001 0.00001 0.00001 -3.13859 D115 3.13997 0.00000 -0.00001 0.00001 0.00000 3.13997 D116 0.00038 0.00000 0.00001 0.00001 0.00001 0.00039 D117 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.13982 -0.00000 -0.00000 0.00001 0.00001 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00001 -0.00001 3.13384 D120 -0.00490 -0.00000 0.00000 0.00000 0.00000 -0.00489 D121 0.00318 0.00000 0.00001 -0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00001 -0.00001 -0.00001 -3.14127 D123 -3.14042 -0.00000 -0.00001 0.00000 -0.00001 -3.14042 D124 -0.00167 -0.00000 -0.00001 -0.00001 -0.00002 -0.00169 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001679 0.000006 NO RMS Displacement 0.000319 0.000004 NO Predicted change in Energy=-7.381141D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763358 -1.700792 2.596214 2 9 0 -3.549812 -1.000716 1.766194 3 9 0 -6.991688 -0.957511 -1.399643 4 8 0 -0.814892 0.237017 -1.265330 5 7 0 -2.119772 2.019200 0.700941 6 7 0 1.555881 -1.052398 0.249789 7 7 0 -1.849427 2.725907 -0.421256 8 7 0 -3.659093 3.572475 0.623956 9 7 0 8.633633 0.989186 -1.670861 10 6 0 -1.514275 -0.222120 -0.134390 11 6 0 -0.878663 -1.580530 0.288966 12 6 0 -1.367678 0.817641 1.004365 13 6 0 -2.998797 -0.432989 -0.467734 14 6 0 -0.818969 -2.561623 -0.886334 15 6 0 0.489603 -1.407994 0.897844 16 6 0 -3.943085 -0.806616 0.487064 17 6 0 -3.470869 -0.247120 -1.767056 18 6 0 2.659182 -0.984008 1.074739 19 6 0 -5.286117 -0.989175 0.207684 20 6 0 -4.809947 -0.419635 -2.100515 21 6 0 -3.204235 2.529927 1.300886 22 6 0 2.417759 -1.300062 2.383153 23 6 0 -5.695273 -0.787769 -1.101094 24 6 0 3.954274 -0.573924 0.498304 25 6 0 -2.799629 3.644860 -0.421574 26 6 0 5.152388 -0.726199 1.207428 27 6 0 3.990886 -0.017516 -0.786169 28 6 0 6.357895 -0.323786 0.655618 29 6 0 5.190978 0.386399 -1.349578 30 6 0 6.380099 0.235610 -0.627475 31 6 0 7.626360 0.652093 -1.204626 32 1 0 -1.530045 -1.997352 1.061884 33 1 0 -0.313599 1.081884 1.108179 34 1 0 -1.735872 0.429378 1.952831 35 1 0 -0.160604 -2.178648 -1.666834 36 1 0 -1.815185 -2.714673 -1.308026 37 1 0 -0.436161 -3.526731 -0.546445 38 1 0 -1.013092 1.183760 -1.365757 39 1 0 -2.758114 0.034166 -2.532362 40 1 0 -5.983002 -1.276082 0.984672 41 1 0 -5.163753 -0.272916 -3.113645 42 1 0 -3.613587 2.120752 2.213083 43 1 0 3.102674 -1.306957 3.218020 44 1 0 -2.867174 4.390892 -1.200139 45 1 0 5.152808 -1.173312 2.195200 46 1 0 3.064695 0.096466 -1.336677 47 1 0 7.280805 -0.446489 1.210730 48 1 0 5.210730 0.818847 -2.343454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447749 0.000000 3 F 8.755573 4.676633 0.000000 4 O 4.599728 4.266370 6.292674 0.000000 5 N 5.073739 3.507089 6.083488 2.957213 0.000000 6 N 2.560120 5.326374 8.705777 3.094954 4.811307 7 N 5.960489 4.643702 6.400598 2.824411 1.353458 8 N 7.159274 4.714948 5.976782 4.773276 2.188172 9 N 9.348003 12.814422 15.748455 9.487089 11.059932 10 C 3.851010 2.891685 5.669543 1.406758 2.467371 11 C 2.834447 3.106996 6.372489 2.392358 3.829899 12 C 3.663031 2.940836 6.368666 2.407117 1.449640 13 C 5.014868 2.369887 4.133613 2.419609 2.855122 14 C 3.920833 4.114589 6.398368 2.824189 5.019510 15 C 1.745030 4.151721 7.839075 3.014481 4.311992 16 C 5.234374 1.352225 3.588371 3.734387 3.369785 17 C 6.251396 3.613585 3.610515 2.745966 3.612849 18 C 2.534327 6.247399 9.963060 4.363029 5.656623 19 C 6.542753 2.333204 2.343816 4.864685 4.395380 20 C 7.400158 4.108167 2.353832 4.133907 4.586187 21 C 5.942949 3.577902 5.813767 4.189494 1.340461 22 C 1.715525 6.006842 10.147147 5.111172 5.868264 23 C 7.497840 3.587435 1.341132 4.989517 4.889848 24 C 3.981583 7.622401 11.115908 5.149075 6.607525 25 C 7.097739 5.189459 6.301729 4.032927 2.089262 26 C 4.705544 8.724441 12.422918 6.530754 7.789612 27 C 4.968991 8.021432 11.039786 4.836309 6.610586 28 C 6.079548 9.992712 13.521726 7.446706 8.795595 29 C 6.287245 9.382619 12.256669 6.008318 7.766449 30 C 6.759409 10.288892 13.447099 7.223210 8.785994 31 C 8.190437 11.681797 14.707691 8.451669 10.024333 32 H 2.775214 2.359830 6.080290 3.304508 4.075629 33 H 3.334272 3.904265 7.419243 2.568782 2.075250 34 H 3.346298 2.317409 6.386403 3.352875 2.059646 35 H 4.388124 4.965878 6.944513 2.534706 5.202560 36 H 4.787475 3.923953 5.467375 3.116870 5.151531 37 H 3.827428 4.628593 7.092514 3.850458 5.928564 38 H 5.212833 4.584322 6.350575 0.972467 2.488763 39 H 6.458570 4.491698 4.493287 2.328654 3.847348 40 H 6.949159 2.570412 2.608427 5.836210 5.085660 41 H 8.352961 5.191082 2.597657 4.752777 5.391724 42 H 5.823112 3.153941 5.825724 4.845669 2.127997 43 H 2.452376 6.815948 11.105902 6.150740 6.683783 44 H 8.043735 6.191492 6.756984 4.633659 3.130119 45 H 4.439180 8.714897 12.667211 7.041147 8.081792 46 H 4.898359 7.388053 10.111660 3.882788 5.893004 47 H 6.780115 10.859004 14.518238 8.493431 9.731925 48 H 7.108306 9.846173 12.367102 6.148902 8.027792 6 7 8 9 10 6 N 0.000000 7 N 5.130498 0.000000 8 N 6.980358 2.254781 0.000000 9 N 7.612591 10.699171 12.769130 0.000000 10 C 3.203562 2.980852 4.424283 10.334798 0.000000 11 C 2.491478 4.471263 5.864850 10.046300 1.558368 12 C 3.551567 2.430217 3.603388 10.354346 1.548985 13 C 4.652268 3.361820 4.203751 11.780643 1.536031 14 C 3.034543 5.407043 6.926359 10.127953 2.553850 15 C 1.297448 4.929526 6.487817 8.869608 2.547025 16 C 5.509568 4.205611 4.390425 12.886248 2.574288 17 C 5.475796 3.644055 4.510174 12.167854 2.548427 18 C 1.379309 6.027357 7.802906 6.864830 4.411373 19 C 6.842419 5.099827 4.860981 14.184579 3.864218 20 C 6.815283 4.634546 4.968315 13.524024 3.842670 21 C 6.049509 2.199929 1.323645 12.302044 3.534083 22 C 2.314177 6.502462 7.985269 7.766130 4.791751 23 C 7.380660 5.253440 5.112099 14.449905 4.328420 24 C 2.458249 6.739245 8.670165 5.389341 5.516257 25 C 6.440918 1.321877 1.355378 11.803932 4.085112 26 C 3.736087 7.974652 9.821468 4.831787 6.819015 27 C 2.841380 6.462878 8.567302 4.832311 5.547385 28 C 4.873902 8.821589 10.748112 3.509329 7.912365 29 C 4.223984 7.476790 9.610914 3.509765 6.841593 30 C 5.069679 8.600536 10.652987 2.595178 7.922992 31 C 6.470806 9.731645 11.799737 1.160003 9.244504 32 H 3.327968 4.960936 5.978929 10.940186 2.140740 33 H 2.964279 2.720432 4.198791 9.369345 2.164723 34 H 3.991447 3.305031 3.917110 10.998690 2.197737 35 H 2.808595 5.334627 7.110736 9.347396 2.829985 36 H 4.068664 5.512480 6.830869 11.091800 2.771424 37 H 3.274835 6.411589 7.883898 10.194067 3.500368 38 H 3.769617 1.992424 4.082431 9.653510 1.934928 39 H 5.247050 3.539483 4.826358 11.464124 2.713501 40 H 7.577918 5.922752 5.388801 15.027619 4.725744 41 H 7.554717 5.217916 5.569623 13.929910 4.711394 42 H 6.375485 3.227727 2.152881 12.898057 3.925148 43 H 3.356749 7.350621 8.732670 7.730779 5.807903 44 H 7.162061 2.101106 2.150411 12.002573 4.924027 45 H 4.091104 8.430958 10.131185 5.633735 7.126132 46 H 2.472505 5.648057 7.818954 5.649930 4.744887 47 H 5.836548 9.802480 11.669522 3.492117 8.900175 48 H 4.856376 7.561583 9.749961 3.492515 7.154667 11 12 13 14 15 11 C 0.000000 12 C 2.549932 0.000000 13 C 2.526739 2.528182 0.000000 14 C 1.532135 3.910915 3.075379 0.000000 15 C 1.507533 2.900740 3.870966 2.495299 0.000000 16 C 3.166839 3.088452 1.393885 3.837496 4.492118 17 C 3.567174 3.638392 1.394861 3.628384 4.912704 18 C 3.672823 4.412085 5.890295 4.293276 2.217685 19 C 4.447691 4.387875 2.448951 4.860543 5.831867 20 C 4.744711 4.797952 2.438527 4.689376 6.168650 21 C 4.829919 2.528396 3.456746 6.033018 5.414250 22 C 3.915442 4.551402 6.182108 4.770482 2.436304 23 C 5.075476 5.073301 2.792489 5.193363 6.529405 24 C 4.941089 5.524104 7.021274 5.352758 3.585979 25 C 5.612457 3.475191 4.082971 6.531420 6.171811 26 C 6.160116 6.703427 8.326702 6.588606 4.722526 27 C 5.226035 5.711192 7.009258 5.442171 4.126538 28 C 7.354021 7.817222 9.424518 7.674172 5.972523 29 C 6.587426 6.981617 8.277769 6.710059 5.511232 30 C 7.538426 7.939126 9.404055 7.727750 6.302855 31 C 8.919128 9.262816 10.705811 9.041729 7.719951 32 H 1.093362 2.820259 2.635183 2.149322 2.110268 33 H 2.842332 1.091643 3.462460 4.184331 2.624666 34 H 2.746449 1.088992 2.863179 4.224649 3.072731 35 H 2.167604 4.191669 3.541258 1.090548 2.755768 36 H 2.171114 4.245545 2.704276 1.092563 3.447509 37 H 2.163659 4.705986 4.018026 1.092474 2.726180 38 H 3.224512 2.424305 2.713550 3.780930 3.754887 39 H 3.754925 3.880152 2.130458 3.634255 4.939009 40 H 5.160520 5.068065 3.424291 5.640968 6.474532 41 H 5.625798 5.705919 3.422500 5.392239 7.024307 42 H 4.988138 2.864124 3.753178 6.272234 5.569388 43 H 4.950277 5.422014 7.181681 5.813707 3.495935 44 H 6.467572 4.458302 4.880940 7.254729 7.021152 45 H 6.338628 6.920890 8.607437 6.861879 4.845997 46 H 4.583132 5.064237 6.148278 4.727694 3.726605 47 H 8.289308 8.742818 10.415740 8.630053 6.866062 48 H 7.054598 7.381283 8.513622 7.064563 6.144418 16 17 18 19 20 16 C 0.000000 17 C 2.370038 0.000000 18 C 6.630744 6.796788 0.000000 19 C 1.383876 2.783050 7.992470 0.000000 20 C 2.756223 1.390715 8.135640 2.424643 0.000000 21 C 3.512937 4.146728 6.839484 4.232423 4.779933 22 C 6.655749 7.280718 1.367524 8.011181 8.550916 23 C 2.364902 2.384068 8.635374 1.385955 1.384979 24 C 7.900794 7.769903 1.475706 9.254280 9.142715 25 C 4.684949 4.172336 7.311908 5.296495 4.835322 26 C 9.124310 9.134420 2.510010 10.489567 10.501647 27 C 8.074138 7.529452 2.484054 9.380546 8.907518 28 C 10.313668 10.123232 3.780481 11.671607 11.503311 29 C 9.392957 8.695011 3.763684 10.681141 10.061416 30 C 10.435352 9.928406 4.269687 11.760025 11.305589 31 C 11.783111 11.147798 5.704839 13.092763 12.514510 32 H 2.751551 3.851364 4.310064 3.981727 4.821588 33 H 4.138283 4.472312 3.620284 5.461328 5.724283 34 H 2.923687 4.159979 4.699490 4.202627 5.157555 35 H 4.563870 3.833888 4.110303 5.585655 4.989849 36 H 3.375053 3.006795 5.356559 4.161981 3.855365 37 H 4.556937 4.631974 4.321438 5.525393 5.585622 38 H 3.997425 2.872129 4.913333 5.045404 4.186509 39 H 3.350821 1.082975 6.587484 3.865989 2.145331 40 H 2.151575 3.865435 8.647587 1.082440 3.409976 41 H 3.839267 2.163290 8.902052 3.399886 1.083115 42 H 3.414264 4.633432 7.091051 4.060865 5.147035 43 H 7.573056 8.317794 2.212381 8.918235 9.575162 44 H 5.569411 4.711369 8.037739 6.064518 5.265569 45 H 9.262153 9.535466 2.740336 10.628042 10.875555 46 H 7.297299 6.558724 2.673349 8.561525 7.928417 47 H 11.252959 11.158201 4.654763 12.618563 12.536002 48 H 9.718348 8.765767 4.630845 10.952672 10.099843 21 22 23 24 25 21 C 0.000000 22 C 6.888173 0.000000 23 C 4.793943 8.844417 0.000000 24 C 7.843613 2.537875 9.783535 0.000000 25 C 2.091327 7.716209 5.338043 8.016204 0.000000 26 C 8.969071 3.031475 11.090753 1.400544 9.219240 27 C 7.912966 3.763543 9.721839 1.400286 7.723796 28 C 9.999719 4.411594 12.189347 2.421717 10.038464 29 C 9.060864 4.946531 10.952208 2.422050 8.679203 30 C 10.042008 5.207908 12.127911 2.794164 9.794529 31 C 11.274113 6.619108 13.399620 4.229339 10.875251 32 H 4.832834 4.221034 4.846719 5.693990 5.970514 33 H 3.238787 3.841815 6.110556 4.618267 3.884499 34 H 2.644509 4.519822 5.146335 5.958189 4.136267 35 H 6.343637 4.880807 5.734733 4.918861 6.513707 36 H 6.020108 5.791696 4.337149 6.413446 6.496043 37 H 6.910714 4.656766 5.955485 5.393189 7.552038 38 H 3.704627 5.656363 5.087219 5.589177 3.184370 39 H 4.595828 7.261688 3.369126 7.389916 4.182613 40 H 4.723055 8.516403 2.161402 9.973918 6.027194 41 H 5.584239 9.420677 2.144283 9.811992 5.308982 42 H 1.080323 6.935996 4.876134 8.214272 3.150690 43 H 7.627200 1.079888 9.814691 2.942688 8.520817 44 H 3.135591 8.553214 5.901397 8.606176 1.080413 45 H 9.184440 2.744428 11.344384 2.162223 9.659376 46 H 7.223431 4.025662 8.807633 2.146609 6.915115 47 H 10.899690 5.074680 13.184825 3.404350 11.000851 48 H 9.328485 5.884834 11.093492 3.405008 8.708951 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385524 2.788419 0.000000 29 C 2.788842 1.385928 2.426287 0.000000 30 C 2.408157 2.407820 1.399909 1.399350 0.000000 31 C 3.719977 3.720235 2.453946 2.454117 1.435175 32 H 6.803817 6.149450 8.073752 7.527919 8.391093 33 H 5.758128 4.829682 6.832976 6.068330 6.966655 34 H 7.024181 6.363772 8.231591 7.673917 8.518481 35 H 6.212800 4.762451 7.164157 5.943026 7.049093 36 H 7.669981 6.423197 8.739078 7.661898 8.736704 37 H 6.492375 5.654274 7.606775 6.900891 7.786089 38 H 6.948552 5.178686 7.790386 6.255120 7.490215 39 H 8.782951 6.971432 9.664004 8.044321 9.336815 40 H 11.151184 10.207758 12.381959 11.535614 12.559081 41 H 11.193744 9.449328 12.122636 10.524594 11.819482 42 H 9.271397 8.449599 10.384216 9.655097 10.559181 43 H 2.929349 4.299431 4.257815 5.300133 5.282884 44 H 9.812971 8.163236 10.524920 8.999562 10.154132 45 H 1.084253 3.402130 2.131723 3.872932 3.385085 46 H 3.392302 1.083458 3.871824 2.145998 3.393263 47 H 2.146720 3.872362 1.083959 3.408263 2.157668 48 H 3.872897 2.147710 3.408230 1.084062 2.156890 31 32 33 34 35 31 C 0.000000 32 H 9.797774 0.000000 33 H 8.281107 3.311129 0.000000 34 H 9.882840 2.593294 1.778219 0.000000 35 H 8.298406 3.058453 4.284294 4.731305 0.000000 36 H 10.024399 2.492453 4.744117 4.530401 1.775867 37 H 9.104945 2.474329 4.898176 4.856586 1.774410 38 H 8.657295 4.034867 2.572941 3.479157 3.481835 39 H 10.487231 4.307414 4.508536 4.617156 3.520333 40 H 13.918535 4.511654 6.141449 4.678039 6.461070 41 H 12.964836 5.797633 6.571398 6.157334 5.545861 42 H 11.839515 4.756594 3.631802 2.540530 6.742529 43 H 6.622795 5.156322 4.672142 5.294062 5.938908 44 H 11.139699 6.907556 4.774789 5.187935 7.120547 45 H 4.583599 6.828175 6.012415 7.076812 6.645176 46 H 4.597276 5.590063 4.285002 5.828991 3.960771 47 H 2.675862 8.947536 7.747349 9.089462 8.164272 48 H 2.675818 8.060108 6.519292 8.177104 6.188216 36 37 38 39 40 36 H 0.000000 37 H 1.772329 0.000000 38 H 3.980511 4.815895 0.000000 39 H 3.153447 4.692048 2.393248 0.000000 40 H 4.969578 6.178769 6.022903 4.948352 0.000000 41 H 4.520547 6.287125 4.733392 2.493850 4.298106 42 H 6.246102 7.043088 4.522016 5.254039 4.319908 43 H 6.830233 5.623339 6.644864 8.319515 9.356191 44 H 7.183827 8.308183 3.708200 4.557167 6.826155 45 H 7.949925 6.655207 7.500302 9.294651 11.201884 46 H 5.631745 5.099805 4.220355 5.944632 9.441047 47 H 9.706999 8.492769 8.836556 10.724815 13.291648 48 H 7.932298 7.348514 6.310706 8.009612 11.864434 41 42 43 44 45 41 H 0.000000 42 H 6.042077 0.000000 43 H 10.463892 7.607053 0.000000 44 H 5.539574 4.166625 9.360807 0.000000 45 H 11.637267 9.364874 2.295010 10.334835 0.000000 46 H 8.426233 7.829303 4.766162 7.324467 4.294963 47 H 13.175635 11.237581 4.714488 11.497567 2.454755 48 H 10.460164 10.016265 6.316085 8.906133 4.956958 46 47 48 46 H 0.000000 47 H 4.955771 0.000000 48 H 2.478084 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833635 0.0627117 0.0596585 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8772541102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8351394192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000010 -0.000008 0.000002 Rot= 1.000000 0.000011 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003071 -0.000006802 -0.000010913 2 9 -0.000000527 -0.000001565 -0.000003208 3 9 0.000000041 0.000002259 0.000001675 4 8 0.000006398 -0.000001917 -0.000000220 5 7 0.000005075 -0.000000683 0.000013577 6 7 0.000006178 -0.000000445 0.000002354 7 7 0.000000005 0.000005170 -0.000003000 8 7 0.000004158 -0.000013423 -0.000001298 9 7 -0.000004027 0.000001499 -0.000000053 10 6 -0.000001071 -0.000006042 0.000003807 11 6 0.000001368 0.000000230 -0.000002795 12 6 -0.000003917 0.000000966 -0.000000626 13 6 -0.000002543 0.000002113 -0.000017497 14 6 -0.000000114 -0.000001629 -0.000008566 15 6 -0.000002713 0.000000405 0.000008429 16 6 -0.000005056 -0.000004793 0.000012065 17 6 0.000002533 0.000004165 0.000005974 18 6 -0.000008757 -0.000005547 -0.000008993 19 6 0.000004878 0.000000888 0.000003488 20 6 -0.000005765 0.000000821 0.000003544 21 6 -0.000000969 -0.000001853 0.000005595 22 6 0.000005353 0.000001979 0.000004209 23 6 0.000001521 0.000003600 -0.000007560 24 6 0.000004854 -0.000002086 -0.000000117 25 6 -0.000003244 0.000009382 0.000011286 26 6 0.000004808 -0.000000179 -0.000003327 27 6 -0.000001813 0.000005076 -0.000008032 28 6 -0.000006229 -0.000003857 0.000003238 29 6 -0.000000152 -0.000001186 0.000005726 30 6 0.000000923 0.000003360 -0.000007848 31 6 0.000003058 0.000001449 0.000000194 32 1 0.000001623 -0.000000975 -0.000002115 33 1 0.000000621 -0.000001576 0.000001773 34 1 -0.000000353 -0.000001978 0.000001065 35 1 -0.000000561 0.000002629 -0.000000997 36 1 -0.000000572 0.000002792 -0.000002291 37 1 -0.000000967 0.000001064 -0.000004436 38 1 -0.000002059 0.000004451 0.000001231 39 1 0.000000335 0.000002082 0.000001485 40 1 -0.000000747 -0.000001738 -0.000000452 41 1 -0.000001805 0.000004404 0.000000975 42 1 -0.000000130 0.000001198 0.000006002 43 1 0.000001936 -0.000003419 -0.000003439 44 1 0.000000506 0.000001258 0.000005530 45 1 -0.000000264 -0.000004097 -0.000002129 46 1 0.000000160 0.000000583 0.000000613 47 1 0.000001714 -0.000001800 -0.000002319 48 1 -0.000000622 0.000003769 -0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017497 RMS 0.000004423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009540 RMS 0.000002104 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -8.23D-09 DEPred=-7.38D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.45D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00321 0.00376 0.00534 0.00713 Eigenvalues --- 0.00754 0.00934 0.01290 0.01489 0.01557 Eigenvalues --- 0.01769 0.01812 0.01838 0.02097 0.02099 Eigenvalues --- 0.02138 0.02152 0.02159 0.02182 0.02189 Eigenvalues --- 0.02197 0.02207 0.02213 0.02218 0.02220 Eigenvalues --- 0.02246 0.02253 0.02277 0.02286 0.02298 Eigenvalues --- 0.02434 0.02493 0.02511 0.02716 0.03365 Eigenvalues --- 0.03843 0.04857 0.04915 0.05150 0.05516 Eigenvalues --- 0.05612 0.05688 0.05973 0.06474 0.06681 Eigenvalues --- 0.07391 0.07765 0.08455 0.09299 0.12766 Eigenvalues --- 0.14770 0.15911 0.15949 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16026 0.16081 0.16115 0.16442 0.17035 Eigenvalues --- 0.17707 0.19153 0.20462 0.21999 0.22341 Eigenvalues --- 0.22768 0.23167 0.23584 0.23825 0.24143 Eigenvalues --- 0.24227 0.24649 0.24899 0.25001 0.25081 Eigenvalues --- 0.25124 0.25234 0.25883 0.26107 0.27010 Eigenvalues --- 0.27576 0.28937 0.28978 0.29825 0.31351 Eigenvalues --- 0.31754 0.32796 0.33444 0.33696 0.34506 Eigenvalues --- 0.34540 0.34619 0.34674 0.34858 0.35274 Eigenvalues --- 0.35395 0.35491 0.35500 0.35576 0.35637 Eigenvalues --- 0.35698 0.35843 0.35950 0.36035 0.36126 Eigenvalues --- 0.36346 0.39650 0.40446 0.41964 0.42610 Eigenvalues --- 0.43147 0.43453 0.45015 0.45905 0.46640 Eigenvalues --- 0.46770 0.47356 0.47636 0.47652 0.47944 Eigenvalues --- 0.48392 0.48862 0.49589 0.51440 0.52431 Eigenvalues --- 0.53051 0.54291 0.55485 0.56702 0.61072 Eigenvalues --- 0.62986 0.65886 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.49410711D-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: 1.74317 -0.74317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029970 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 3.29763 -0.00001 -0.00000 -0.00001 -0.00002 3.29761 R2 3.24187 0.00000 0.00000 0.00001 0.00001 3.24188 R3 2.55534 -0.00000 0.00000 -0.00001 -0.00000 2.55533 R4 2.53437 -0.00000 0.00001 -0.00000 0.00001 2.53438 R5 2.65839 0.00000 0.00000 0.00000 0.00001 2.65839 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55766 0.00001 0.00001 0.00001 0.00002 2.55769 R8 2.73942 0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53310 0.00000 -0.00000 0.00000 -0.00000 2.53310 R10 2.45182 0.00000 -0.00000 0.00000 0.00000 2.45182 R11 2.60652 -0.00001 -0.00000 -0.00001 -0.00001 2.60651 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.56129 -0.00001 -0.00000 -0.00001 -0.00001 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94488 R17 2.92716 0.00001 -0.00001 0.00002 0.00001 2.92717 R18 2.90268 0.00001 -0.00002 0.00002 -0.00000 2.90268 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06616 -0.00000 0.00000 -0.00000 0.00000 2.06616 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63406 0.00001 -0.00001 0.00001 0.00000 2.63407 R25 2.63591 -0.00001 0.00000 -0.00001 -0.00001 2.63590 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61515 -0.00000 0.00001 -0.00001 0.00000 2.61515 R30 2.62807 0.00000 -0.00000 0.00001 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78868 0.00000 -0.00001 0.00000 -0.00000 2.78868 R34 2.61908 0.00000 -0.00001 0.00001 -0.00001 2.61907 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61723 -0.00000 0.00000 -0.00001 -0.00000 2.61723 R37 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 -0.00000 0.00000 -0.00000 2.64664 R41 2.64616 0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04894 0.00000 0.00001 -0.00000 0.00001 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64545 0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R51 2.71209 -0.00000 0.00001 -0.00000 0.00001 2.71209 A1 1.56201 0.00000 -0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00003 -0.00001 0.00002 1.87492 A3 2.09753 0.00000 -0.00002 0.00001 -0.00001 2.09751 A4 1.91107 -0.00000 -0.00001 -0.00000 -0.00001 1.91106 A5 2.26772 -0.00000 0.00001 -0.00001 -0.00000 2.26771 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00001 0.00000 0.00001 1.79222 A8 1.79124 0.00001 0.00001 0.00001 0.00002 1.79126 A9 1.87562 -0.00000 0.00001 -0.00002 -0.00001 1.87561 A10 1.90169 0.00000 -0.00000 0.00000 -0.00000 1.90169 A11 1.92925 0.00000 -0.00002 0.00002 -0.00001 1.92924 A12 1.92496 0.00000 0.00002 -0.00000 0.00002 1.92498 A13 1.91079 0.00000 0.00002 0.00000 0.00002 1.91081 A14 1.92108 -0.00000 -0.00002 0.00000 -0.00002 1.92106 A15 1.94516 -0.00000 -0.00001 -0.00001 -0.00002 1.94514 A16 1.96076 -0.00000 0.00000 -0.00000 -0.00000 1.96075 A17 1.85601 0.00000 0.00001 -0.00000 0.00001 1.85603 A18 1.92597 0.00000 0.00001 0.00000 0.00001 1.92598 A19 1.89797 0.00000 -0.00000 0.00000 0.00000 1.89797 A20 1.87427 -0.00000 -0.00001 0.00000 -0.00000 1.87427 A21 1.93200 0.00001 -0.00001 0.00003 0.00002 1.93202 A22 1.89677 -0.00000 -0.00002 0.00000 -0.00002 1.89675 A23 1.87801 -0.00000 0.00001 -0.00001 -0.00000 1.87801 A24 1.90052 -0.00000 0.00000 0.00000 0.00000 1.90052 A25 1.94870 -0.00000 0.00001 -0.00001 -0.00000 1.94870 A26 1.90704 0.00000 0.00001 -0.00000 0.00000 1.90705 A27 2.14466 -0.00001 -0.00001 -0.00001 -0.00002 2.14464 A28 2.10708 0.00000 -0.00000 0.00001 0.00001 2.10709 A29 2.03143 0.00000 0.00001 0.00000 0.00001 2.03144 A30 1.92587 -0.00000 -0.00000 -0.00001 -0.00001 1.92586 A31 1.92863 -0.00000 0.00000 -0.00001 -0.00001 1.92863 A32 1.91844 0.00000 0.00001 -0.00000 0.00001 1.91845 A33 1.90014 0.00000 -0.00000 0.00000 0.00000 1.90015 A34 1.89796 0.00000 -0.00001 0.00001 0.00000 1.89796 A35 1.89213 0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11329 0.00000 -0.00001 0.00001 -0.00000 2.11329 A38 2.18406 -0.00000 0.00001 -0.00001 -0.00000 2.18406 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00001 2.15859 A42 2.13258 -0.00000 -0.00001 0.00000 -0.00001 2.13257 A43 2.06024 -0.00000 -0.00000 -0.00000 -0.00001 2.06024 A44 2.09034 0.00000 0.00001 0.00000 0.00001 2.09036 A45 2.00376 0.00000 0.00000 0.00000 0.00001 2.00377 A46 2.07390 0.00000 -0.00000 0.00000 0.00000 2.07390 A47 2.20544 -0.00000 -0.00000 -0.00001 -0.00001 2.20543 A48 2.04651 0.00000 -0.00001 0.00000 -0.00000 2.04651 A49 2.11164 0.00000 -0.00001 0.00001 -0.00001 2.11163 A50 2.12503 -0.00000 0.00002 -0.00001 0.00001 2.12504 A51 2.06627 0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A53 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 -0.00001 -0.00001 1.92752 A55 2.14142 0.00000 0.00001 0.00001 0.00003 2.14145 A56 2.21421 -0.00000 -0.00001 -0.00001 -0.00002 2.21419 A57 1.92097 -0.00000 -0.00000 -0.00001 -0.00001 1.92096 A58 2.11080 0.00000 0.00001 0.00001 0.00003 2.11083 A59 2.25131 -0.00000 -0.00001 -0.00000 -0.00001 2.25130 A60 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08395 0.00000 -0.00001 0.00000 -0.00000 2.08394 A62 2.13098 0.00000 0.00001 0.00000 0.00001 2.13099 A63 2.12089 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07748 0.00000 0.00000 0.00000 0.00001 2.07749 A66 2.00260 -0.00000 -0.00001 -0.00001 -0.00002 2.00258 A67 2.12368 0.00000 0.00001 -0.00000 0.00001 2.12369 A68 2.15689 0.00000 -0.00001 0.00001 0.00001 2.15690 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10184 -0.00000 -0.00000 -0.00001 -0.00001 2.10183 A71 2.07403 0.00000 0.00001 0.00001 0.00001 2.07404 A72 2.10754 -0.00000 -0.00000 -0.00001 -0.00001 2.10754 A73 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 A74 2.09787 0.00000 -0.00000 0.00001 0.00001 2.09788 A75 2.08851 0.00000 0.00000 -0.00000 0.00000 2.08851 A76 2.09898 0.00000 -0.00000 0.00001 0.00000 2.09898 A77 2.09568 -0.00000 -0.00000 -0.00001 -0.00001 2.09567 A78 2.08822 0.00000 0.00000 0.00000 0.00001 2.08823 A79 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A80 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 -0.00001 -0.00000 -0.00001 2.09733 A82 2.09246 -0.00000 0.00001 -0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14154 0.00000 -0.00001 0.00002 0.00000 3.14155 A85 3.14103 -0.00000 -0.00001 0.00005 0.00004 3.14106 D1 0.00684 0.00000 -0.00007 0.00016 0.00010 0.00694 D2 3.13882 0.00000 -0.00002 0.00010 0.00007 3.13889 D3 -0.00523 -0.00000 0.00008 -0.00018 -0.00010 -0.00533 D4 3.12255 -0.00000 -0.00001 -0.00007 -0.00008 3.12247 D5 -2.84332 -0.00000 0.00021 -0.00006 0.00015 -2.84317 D6 -0.75757 -0.00000 0.00024 -0.00008 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1.20073 -0.00000 -0.00002 -0.00003 -0.00006 1.20067 D44 -0.90648 -0.00000 -0.00004 -0.00002 -0.00006 -0.90654 D45 -0.88812 0.00000 -0.00003 -0.00001 -0.00004 -0.88816 D46 -2.97226 -0.00000 -0.00000 -0.00003 -0.00003 -2.97229 D47 1.20371 -0.00000 -0.00002 -0.00002 -0.00004 1.20367 D48 -3.07175 -0.00000 -0.00010 0.00001 -0.00009 -3.07184 D49 0.06342 -0.00000 -0.00014 -0.00001 -0.00015 0.06327 D50 1.14854 0.00000 -0.00011 0.00002 -0.00008 1.14846 D51 -1.99947 0.00000 -0.00015 0.00001 -0.00014 -1.99962 D52 -0.97013 -0.00000 -0.00013 0.00002 -0.00011 -0.97024 D53 2.16504 -0.00000 -0.00017 0.00000 -0.00017 2.16487 D54 1.11843 -0.00000 -0.00006 0.00006 0.00000 1.11843 D55 -0.98397 0.00000 -0.00006 0.00007 0.00001 -0.98396 D56 -3.07162 0.00000 -0.00007 0.00007 0.00000 -3.07162 D57 -1.07275 0.00000 -0.00006 0.00007 0.00001 -1.07274 D58 3.10803 0.00000 -0.00006 0.00007 0.00002 3.10805 D59 1.02038 0.00000 -0.00006 0.00008 0.00001 1.02039 D60 -3.12431 -0.00000 -0.00005 0.00006 0.00001 -3.12430 D61 1.05647 0.00000 -0.00005 0.00006 0.00001 1.05649 D62 -1.03118 0.00000 -0.00006 0.00007 0.00001 -1.03117 D63 1.92991 0.00000 -0.00002 0.00008 0.00006 1.92996 D64 -1.22244 0.00000 0.00002 0.00001 0.00003 -1.22241 D65 -2.17096 -0.00000 -0.00003 0.00007 0.00004 -2.17092 D66 0.95988 -0.00000 0.00002 -0.00001 0.00001 0.95989 D67 -0.10483 0.00000 -0.00004 0.00008 0.00004 -0.10479 D68 3.02600 0.00000 0.00001 0.00000 0.00002 3.02602 D69 -0.00453 -0.00000 -0.00001 -0.00002 -0.00003 -0.00456 D70 3.13091 -0.00000 -0.00001 -0.00003 -0.00005 3.13086 D71 -3.13996 0.00000 0.00002 -0.00000 0.00002 -3.13993 D72 -0.00452 -0.00000 0.00002 -0.00002 0.00001 -0.00451 D73 -3.13281 0.00000 0.00002 0.00003 0.00005 -3.13276 D74 0.01619 0.00000 0.00002 0.00004 0.00006 0.01625 D75 0.00276 0.00000 -0.00002 0.00001 -0.00001 0.00276 D76 -3.13143 0.00000 -0.00002 0.00002 0.00000 -3.13142 D77 3.13845 -0.00000 -0.00002 -0.00001 -0.00002 3.13842 D78 -0.00162 -0.00000 -0.00001 -0.00001 -0.00002 -0.00164 D79 0.00288 0.00000 -0.00002 0.00001 -0.00001 0.00287 D80 -3.13719 0.00000 -0.00001 0.00001 -0.00000 -3.13719 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14076 -0.00000 0.00000 -0.00001 -0.00001 -3.14077 D83 3.13451 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D84 -0.00670 -0.00000 -0.00000 -0.00002 -0.00002 -0.00672 D85 0.00295 0.00000 -0.00007 0.00017 0.00009 0.00304 D86 -3.12340 0.00000 0.00002 0.00005 0.00007 -3.12333 D87 3.13047 0.00000 -0.00006 0.00008 0.00001 3.13049 D88 0.00413 -0.00000 0.00003 -0.00004 -0.00001 0.00412 D89 -2.92668 -0.00000 0.00030 0.00010 0.00040 -2.92628 D90 0.21651 0.00000 0.00030 0.00012 0.00042 0.21693 D91 0.22949 0.00000 0.00029 0.00019 0.00048 0.22997 D92 -2.91051 0.00000 0.00029 0.00021 0.00050 -2.91001 D93 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14124 D94 0.00067 0.00000 -0.00000 0.00000 0.00000 0.00067 D95 -0.00120 0.00000 -0.00000 0.00001 0.00001 -0.00119 D96 3.14072 0.00000 -0.00001 0.00001 -0.00000 3.14072 D97 3.13967 -0.00000 0.00000 -0.00001 -0.00001 3.13966 D98 -0.00226 -0.00000 0.00001 -0.00001 -0.00000 -0.00226 D99 -0.00230 -0.00000 0.00001 -0.00001 0.00000 -0.00230 D100 3.13896 0.00000 0.00001 -0.00000 0.00001 3.13897 D101 -3.13073 0.00000 0.00001 0.00003 0.00004 -3.13069 D102 0.02391 0.00000 0.00002 0.00003 0.00006 0.02396 D103 0.00928 0.00000 0.00001 0.00001 0.00002 0.00929 D104 -3.11927 0.00000 0.00002 0.00001 0.00003 -3.11924 D105 3.13290 -0.00000 -0.00001 -0.00003 -0.00004 3.13286 D106 -0.00612 -0.00000 -0.00001 -0.00003 -0.00004 -0.00615 D107 -0.00714 -0.00000 -0.00001 -0.00001 -0.00001 -0.00715 D108 3.13703 -0.00000 -0.00001 -0.00001 -0.00002 3.13702 D109 -0.00522 0.00000 -0.00001 -0.00000 -0.00001 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12353 -0.00000 -0.00002 -0.00001 -0.00002 3.12351 D112 -0.01137 -0.00000 -0.00001 -0.00001 -0.00002 -0.01139 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13859 0.00000 0.00001 0.00000 0.00001 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00039 0.00000 0.00001 0.00000 0.00001 0.00041 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00001 -0.00108 D118 -3.13981 -0.00000 0.00001 -0.00001 -0.00001 -3.13982 D119 3.13384 -0.00000 -0.00001 -0.00001 -0.00001 3.13383 D120 -0.00489 -0.00000 0.00000 -0.00002 -0.00001 -0.00491 D121 0.00318 0.00000 0.00000 0.00000 0.00001 0.00319 D122 -3.14127 0.00000 -0.00001 0.00001 0.00001 -3.14126 D123 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D124 -0.00169 0.00000 -0.00001 0.00001 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001732 0.000006 NO RMS Displacement 0.000300 0.000004 NO Predicted change in Energy=-4.238354D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763372 -1.700912 2.596237 2 9 0 -3.549699 -1.000875 1.766252 3 9 0 -6.991779 -0.957276 -1.399361 4 8 0 -0.814889 0.236805 -1.265384 5 7 0 -2.119607 2.019204 0.700776 6 7 0 1.555874 -1.052522 0.249812 7 7 0 -1.849100 2.725881 -0.421415 8 7 0 -3.659044 3.572332 0.623374 9 7 0 8.633521 0.989539 -1.670743 10 6 0 -1.514259 -0.222236 -0.134392 11 6 0 -0.878674 -1.580639 0.289015 12 6 0 -1.367608 0.817606 1.004287 13 6 0 -2.998800 -0.433056 -0.467686 14 6 0 -0.819016 -2.561762 -0.886265 15 6 0 0.489599 -1.408102 0.897882 16 6 0 -3.943043 -0.806691 0.487157 17 6 0 -3.470940 -0.247067 -1.766962 18 6 0 2.659167 -0.984078 1.074759 19 6 0 -5.286104 -0.989157 0.207851 20 6 0 -4.810053 -0.419485 -2.100340 21 6 0 -3.204223 2.529884 1.300480 22 6 0 2.417750 -1.300050 2.383194 23 6 0 -5.695329 -0.787637 -1.100885 24 6 0 3.954241 -0.573938 0.498326 25 6 0 -2.799348 3.644787 -0.421954 26 6 0 5.152411 -0.726590 1.207272 27 6 0 3.990770 -0.017068 -0.785948 28 6 0 6.357896 -0.324079 0.655490 29 6 0 5.190844 0.386946 -1.349323 30 6 0 6.380025 0.235792 -0.627397 31 6 0 7.626266 0.652387 -1.204517 32 1 0 -1.530054 -1.997431 1.061953 33 1 0 -0.313515 1.081793 1.108095 34 1 0 -1.735841 0.429436 1.952778 35 1 0 -0.160648 -2.178813 -1.666774 36 1 0 -1.815242 -2.714785 -1.307942 37 1 0 -0.436231 -3.526876 -0.546368 38 1 0 -1.012939 1.183582 -1.365798 39 1 0 -2.758211 0.034223 -2.532290 40 1 0 -5.982951 -1.276077 0.984870 41 1 0 -5.163926 -0.272671 -3.113433 42 1 0 -3.613729 2.120763 2.212635 43 1 0 3.102666 -1.306831 3.218060 44 1 0 -2.866802 4.390777 -1.200570 45 1 0 5.152880 -1.174093 2.194871 46 1 0 3.064531 0.097189 -1.336323 47 1 0 7.280855 -0.447074 1.210460 48 1 0 5.210536 0.819764 -2.343042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755579 4.676635 0.000000 4 O 4.599758 4.266363 6.292674 0.000000 5 N 5.073815 3.507318 6.083426 2.957198 0.000000 6 N 2.560114 5.326269 8.705815 3.094948 4.811240 7 N 5.960514 4.643988 6.400716 2.824424 1.353469 8 N 7.159403 4.715119 5.976280 4.773087 2.188165 9 N 9.347989 12.814271 15.748452 9.487011 11.059570 10 C 3.851029 2.891668 5.669537 1.406762 2.467389 11 C 2.834441 3.106885 6.372539 2.392348 3.829926 12 C 3.663101 2.940915 6.368597 2.407122 1.449641 13 C 5.014880 2.369892 4.133607 2.419608 2.855147 14 C 3.920821 4.114468 6.398488 2.824133 5.019511 15 C 1.745022 4.151606 7.839107 3.014486 4.311988 16 C 5.234328 1.352224 3.588373 3.734384 3.369901 17 C 6.251445 3.613589 3.610516 2.745965 3.612730 18 C 2.534322 6.247277 9.963070 4.363014 5.656523 19 C 6.542717 2.333207 2.343816 4.864686 4.395443 20 C 7.400200 4.108167 2.353831 4.133909 4.586061 21 C 5.943099 3.578066 5.813347 4.189366 1.340459 22 C 1.715531 6.006711 10.147140 5.111164 5.868184 23 C 7.497840 3.587432 1.341136 4.989513 4.889798 24 C 3.981577 7.622273 11.115913 5.149037 6.607345 25 C 7.097813 5.189744 6.301649 4.032839 2.089280 26 C 4.705549 8.724357 12.422926 6.530760 7.789619 27 C 4.968965 8.021239 11.039776 4.836183 6.610103 28 C 6.079546 9.992612 13.521730 7.446691 8.795515 29 C 6.287218 9.382428 12.256661 6.008196 7.765943 30 C 6.759396 10.288748 13.447100 7.223145 8.785690 31 C 8.190425 11.681650 14.707692 8.451598 10.023989 32 H 2.775203 2.359688 6.080332 3.304507 4.075706 33 H 3.334321 3.904301 7.419187 2.568809 2.075239 34 H 3.346414 2.317469 6.386289 3.352883 2.059648 35 H 4.388105 4.965770 6.944639 2.534632 5.202515 36 H 4.787464 3.923837 5.467516 3.116794 5.151528 37 H 3.827422 4.628453 7.092648 3.850411 5.928586 38 H 5.212803 4.584402 6.350663 0.972468 2.488716 39 H 6.458640 4.491697 4.493294 2.328645 3.847165 40 H 6.949090 2.570410 2.608434 5.836207 5.085765 41 H 8.353027 5.191082 2.597647 4.752786 5.391545 42 H 5.823346 3.154042 5.825123 4.845556 2.128011 43 H 2.452399 6.815814 11.105881 6.150717 6.683664 44 H 8.043791 6.191792 6.756968 4.633576 3.130140 45 H 4.439191 8.714850 12.667212 7.041183 8.081988 46 H 4.898319 7.387812 10.111639 3.882580 5.892300 47 H 6.780123 10.858936 14.518248 8.493442 9.731957 48 H 7.108273 9.845950 12.367089 6.148734 8.027109 6 7 8 9 10 6 N 0.000000 7 N 5.130373 0.000000 8 N 6.980272 2.254764 0.000000 9 N 7.612597 10.698647 12.768749 0.000000 10 C 3.203546 2.980922 4.424145 10.334710 0.000000 11 C 2.491479 4.471303 5.864757 10.046309 1.558365 12 C 3.551530 2.430221 3.603372 10.354127 1.548990 13 C 4.652267 3.361968 4.203507 11.780578 1.536030 14 C 3.034564 5.407063 6.926174 10.128060 2.553832 15 C 1.297449 4.929490 6.487783 8.869610 2.547021 16 C 5.509524 4.205848 4.390336 12.886153 2.574276 17 C 5.475856 3.644075 4.509645 12.167845 2.548431 18 C 1.379304 6.027173 7.802847 6.864827 4.411342 19 C 6.842400 5.100047 4.860779 14.184510 3.864209 20 C 6.815348 4.634583 4.967700 13.524037 3.842670 21 C 6.049468 2.199931 1.323644 12.301749 3.533978 22 C 2.314179 6.502304 7.985268 7.766108 4.791724 23 C 7.380684 5.253567 5.111639 14.449881 4.328410 24 C 2.458245 6.738954 8.670024 5.389339 5.516206 25 C 6.440803 1.321878 1.355374 11.803403 4.085097 26 C 3.736046 7.974542 9.821578 4.831790 6.819012 27 C 2.841423 6.462255 8.566775 4.832314 5.547249 28 C 4.873872 8.821382 10.748123 3.509333 7.912340 29 C 4.224016 7.476125 9.610346 3.509765 6.841460 30 C 5.069683 8.600086 10.652692 2.595178 7.922915 31 C 6.470815 9.731145 11.799385 1.160001 9.244421 32 H 3.327969 4.961032 5.978897 10.940195 2.140749 33 H 2.964214 2.720376 4.198846 9.369093 2.164729 34 H 3.991452 3.305038 3.917119 10.998514 2.197739 35 H 2.808608 5.334587 7.110501 9.347507 2.829956 36 H 4.068678 5.512524 6.830625 11.091903 2.771392 37 H 3.274875 6.411613 7.883754 10.194245 3.500359 38 H 3.769504 1.992413 4.082254 9.653230 1.934944 39 H 5.247135 3.539392 4.825757 11.464138 2.713503 40 H 7.577873 5.923008 5.388719 15.027526 4.725731 41 H 7.554819 5.217887 5.568882 13.929970 4.711400 42 H 6.375517 3.227739 2.152871 12.897885 3.925042 43 H 3.356745 7.350410 8.732660 7.730722 5.807864 44 H 7.161925 2.101114 2.150412 12.001954 4.924023 45 H 4.091025 8.431042 10.131543 5.633750 7.126166 46 H 2.472591 5.647199 7.818152 5.649936 4.744681 47 H 5.836507 9.802384 11.669691 3.492119 8.900180 48 H 4.856428 7.560714 9.749139 3.492512 7.154493 11 12 13 14 15 11 C 0.000000 12 C 2.549951 0.000000 13 C 2.526752 2.528170 0.000000 14 C 1.532137 3.910917 3.075395 0.000000 15 C 1.507534 2.900745 3.870971 2.495313 0.000000 16 C 3.166798 3.088466 1.393887 3.837461 4.492072 17 C 3.567254 3.638318 1.394857 3.628518 4.912766 18 C 3.672819 4.412024 5.890276 4.293304 2.217681 19 C 4.447683 4.387860 2.448951 4.860562 5.831845 20 C 4.744790 4.797867 2.438520 4.689531 6.168712 21 C 4.829870 2.528395 3.456533 6.032904 5.414254 22 C 3.915448 4.551350 6.182088 4.770528 2.436308 23 C 5.075514 5.073236 2.792479 5.193459 6.529425 24 C 4.941086 5.523991 7.021240 5.352805 3.585975 25 C 5.612446 3.475197 4.082974 6.531352 6.171777 26 C 6.160079 6.703461 8.326697 6.588527 4.722498 27 C 5.226068 5.710853 7.009167 5.442386 4.126555 28 C 7.353992 7.817194 9.424498 7.674132 5.972501 29 C 6.587458 6.981279 8.277678 6.710270 5.511246 30 C 7.538432 7.938938 9.404000 7.727840 6.302855 31 C 8.919139 9.262607 10.705752 9.041837 7.719955 32 H 1.093363 2.820310 2.635200 2.149325 2.110267 33 H 2.842330 1.091642 3.462456 4.184315 2.624644 34 H 2.746497 1.088993 2.863146 4.224690 3.072774 35 H 2.167599 4.191641 3.541269 1.090546 2.755772 36 H 2.171110 4.245535 2.704280 1.092564 3.447517 37 H 2.163668 4.706009 4.018043 1.092474 2.726210 38 H 3.224493 2.424259 2.713626 3.780895 3.754823 39 H 3.755023 3.880057 2.130451 3.634421 4.939094 40 H 5.160486 5.068064 3.424290 5.640954 6.474481 41 H 5.625906 5.705817 3.422495 5.392444 7.024400 42 H 4.988108 2.864155 3.752899 6.272133 5.569450 43 H 4.950287 5.421935 7.181650 5.813770 3.495941 44 H 6.467560 4.458310 4.880974 7.254655 7.021106 45 H 6.338549 6.921064 8.607452 6.861673 4.845939 46 H 4.583197 5.063726 6.148144 4.728056 3.726640 47 H 8.289266 8.742873 10.415741 8.629951 6.866034 48 H 7.054653 7.380826 8.513501 7.064871 6.144445 16 17 18 19 20 16 C 0.000000 17 C 2.370044 0.000000 18 C 6.630680 6.796822 0.000000 19 C 1.383879 2.783056 7.992428 0.000000 20 C 2.756225 1.390716 8.135679 2.424644 0.000000 21 C 3.512845 4.146299 6.839461 4.232224 4.779440 22 C 6.655678 7.280745 1.367524 8.011127 8.550942 23 C 2.364899 2.384068 8.635371 1.385952 1.384977 24 C 7.900721 7.769922 1.475706 9.254230 9.142744 25 C 4.685101 4.172123 7.311767 5.296607 4.835103 26 C 9.124267 9.134451 2.510004 10.489537 10.501680 27 C 8.074013 7.529436 2.484050 9.380458 8.907527 28 C 10.313612 10.123252 3.780474 11.671567 11.503338 29 C 9.392833 8.694993 3.763678 10.681054 10.061426 30 C 10.435264 9.928408 4.269684 11.759963 11.305609 31 C 11.783020 11.147795 5.704839 13.092698 12.514528 32 H 2.751503 3.851437 4.310060 3.981711 4.821660 33 H 4.138285 4.472265 3.620190 5.461311 5.724224 34 H 2.923661 4.159891 4.699473 4.202564 5.157443 35 H 4.563841 3.834021 4.110323 5.585678 4.990008 36 H 3.375017 3.006936 5.356581 4.162007 3.855540 37 H 4.556897 4.632111 4.321500 5.525408 5.585788 38 H 3.997516 2.872187 4.913190 5.045504 4.186579 39 H 3.350823 1.082975 6.587543 3.865996 2.145341 40 H 2.151573 3.865441 8.647517 1.082440 3.409980 41 H 3.839268 2.163294 8.902126 3.399883 1.083115 42 H 3.414046 4.632947 7.091124 4.060493 5.146436 43 H 7.572977 8.317803 2.212374 8.918170 9.575170 44 H 5.569595 4.711198 8.037570 6.064682 5.265400 45 H 9.262132 9.535500 2.740321 10.628022 10.875583 46 H 7.297134 6.558685 2.673345 8.561410 7.928414 47 H 11.252927 11.158232 4.654759 12.618539 12.536036 48 H 9.718198 8.765730 4.630841 10.952566 10.099843 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793548 8.844401 0.000000 24 C 7.843518 2.537868 9.783525 0.000000 25 C 2.091342 7.716112 5.337980 8.015955 0.000000 26 C 8.969205 3.031504 11.090752 1.400542 9.219207 27 C 7.912527 3.763495 9.721804 1.400285 7.723172 28 C 9.999762 4.411602 12.189339 2.421712 10.038322 29 C 9.060397 4.946483 10.952175 2.422043 8.678521 30 C 10.041782 5.207887 12.127893 2.794162 9.794098 31 C 11.273841 6.619087 13.399601 4.229339 10.874754 32 H 4.832837 4.221040 4.846750 5.693988 5.970570 33 H 3.238854 3.841726 6.110506 4.618117 3.884502 34 H 2.644526 4.519812 5.146229 5.958123 4.136289 35 H 6.343483 4.880841 5.734832 4.918902 6.513573 36 H 6.019941 5.791735 4.337263 6.413484 6.495968 37 H 6.910642 4.656855 5.955589 5.393280 7.551990 38 H 3.704496 5.656236 5.087304 5.588982 3.184278 39 H 4.595365 7.261738 3.369130 7.389960 4.182270 40 H 4.722952 8.516317 2.161405 9.973841 6.027386 41 H 5.583671 9.420734 2.144278 9.812061 5.308650 42 H 1.080324 6.936123 4.875578 8.214283 3.150702 43 H 7.627211 1.079887 9.814661 2.942663 8.520681 44 H 3.135607 8.553091 5.901396 8.605886 1.080414 45 H 9.184800 2.744497 11.344382 2.162218 9.659571 46 H 7.222743 4.025594 8.807582 2.146609 6.914232 47 H 10.899873 5.074707 13.184826 3.404348 11.000845 48 H 9.327804 5.884774 11.093448 3.405003 8.708018 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385523 2.788421 0.000000 29 C 2.788838 1.385928 2.426282 0.000000 30 C 2.408158 2.407824 1.399909 1.399349 0.000000 31 C 3.719981 3.720242 2.453951 2.454120 1.435177 32 H 6.803785 6.149477 8.073728 7.527946 8.391099 33 H 5.758162 4.829261 6.832939 6.067923 6.966429 34 H 7.024257 6.363495 8.231606 7.673634 8.518339 35 H 6.212704 4.762695 7.164103 5.943263 7.049187 36 H 7.669903 6.423390 8.739036 7.662095 8.736788 37 H 6.492285 5.654599 7.606743 6.901211 7.786243 38 H 6.948452 5.178310 7.790242 6.254745 7.489958 39 H 8.783000 6.971448 9.664043 8.044334 9.336841 40 H 11.151129 10.207644 12.381894 11.535502 12.558994 41 H 11.193808 9.449390 12.122698 10.524659 11.819548 42 H 9.271644 8.449274 10.384376 9.654749 10.559073 43 H 2.929403 4.299337 4.257827 5.300034 5.282831 44 H 9.812895 8.162555 10.524727 8.998803 10.153632 45 H 1.084256 3.402130 2.131732 3.872931 3.385093 46 H 3.392303 1.083459 3.871826 2.146005 3.393271 47 H 2.146721 3.872365 1.083961 3.408258 2.157665 48 H 3.872894 2.147709 3.408226 1.084064 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280862 3.311150 0.000000 34 H 9.882675 2.593376 1.778222 0.000000 35 H 8.298518 3.058451 4.284252 4.731317 0.000000 36 H 10.024501 2.492455 4.744094 4.530423 1.775868 37 H 9.105122 2.474338 4.898176 4.856658 1.774409 38 H 8.657023 4.034876 2.572878 3.479120 3.481766 39 H 10.487252 4.307501 4.508474 4.617063 3.520508 40 H 13.918447 4.511605 6.141436 4.677987 6.461064 41 H 12.964902 5.797730 6.571328 6.157208 5.546079 42 H 11.839364 4.756605 3.631926 2.540586 6.742399 43 H 6.622739 5.156338 4.672020 5.294026 5.938954 44 H 11.139122 6.907612 4.774786 5.187957 7.120403 45 H 4.583613 6.828103 6.012618 7.077033 6.644949 46 H 4.597286 5.590114 4.284369 5.828563 3.961208 47 H 2.675862 8.947500 7.747410 9.089561 8.164151 48 H 2.675818 8.060156 6.518753 8.176710 6.188572 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980491 4.815857 0.000000 39 H 3.153611 4.692217 2.393262 0.000000 40 H 4.969574 6.178745 6.023004 4.948358 0.000000 41 H 4.520774 6.287350 4.733454 2.493868 4.298105 42 H 6.245923 7.043041 4.521902 5.253558 4.319623 43 H 6.830290 5.623461 6.644706 8.319545 9.356095 44 H 7.183754 8.308122 3.708127 4.556845 6.826402 45 H 7.949727 6.654933 7.500288 9.294699 11.201840 46 H 5.632069 5.100315 4.219821 5.944630 9.440907 47 H 9.706897 8.492646 8.836468 10.724862 13.291601 48 H 7.932593 7.348965 6.310231 8.009608 11.864303 41 42 43 44 45 41 H 0.000000 42 H 6.041410 0.000000 43 H 10.463930 7.607184 0.000000 44 H 5.539276 4.166633 9.360640 0.000000 45 H 11.637316 9.365353 2.295193 10.334994 0.000000 46 H 8.426294 7.828737 4.766039 7.323526 4.294960 47 H 13.175698 11.237887 4.714541 11.497513 2.454770 48 H 10.460228 10.015710 6.315961 8.905098 4.956958 46 47 48 46 H 0.000000 47 H 4.955775 0.000000 48 H 2.478090 4.303309 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833697 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8884748568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8463596110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000004 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2417 723. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002589 0.000001908 -0.000004765 2 9 0.000000130 -0.000001447 -0.000003622 3 9 0.000002717 0.000002256 0.000002271 4 8 0.000006277 -0.000000042 0.000001184 5 7 0.000006490 -0.000000159 0.000003207 6 7 0.000004460 0.000003579 -0.000000671 7 7 0.000006573 0.000003389 0.000001392 8 7 0.000004868 0.000002365 0.000011600 9 7 0.000000473 0.000004359 -0.000001481 10 6 -0.000000388 -0.000000503 -0.000000570 11 6 0.000001533 -0.000003123 -0.000001190 12 6 -0.000000932 0.000002410 0.000003443 13 6 -0.000001156 0.000002082 -0.000010309 14 6 -0.000000368 -0.000001139 -0.000007323 15 6 -0.000003047 -0.000006504 0.000004328 16 6 -0.000008035 -0.000004050 0.000008670 17 6 0.000001780 0.000002730 0.000004585 18 6 -0.000007517 -0.000000829 -0.000006009 19 6 0.000009092 0.000000592 0.000006844 20 6 -0.000004158 0.000001668 0.000002689 21 6 -0.000007948 -0.000002192 -0.000001533 22 6 0.000004846 -0.000006283 0.000000013 23 6 -0.000003917 0.000003398 -0.000009482 24 6 0.000003073 -0.000000700 0.000000676 25 6 -0.000008981 -0.000007392 0.000008967 26 6 0.000003547 -0.000001747 -0.000000977 27 6 -0.000000247 0.000003755 -0.000007723 28 6 -0.000001505 -0.000003159 0.000003534 29 6 -0.000001330 0.000000660 0.000001416 30 6 0.000000749 0.000004351 -0.000006482 31 6 -0.000003244 -0.000003528 0.000002116 32 1 0.000001547 0.000000106 -0.000003035 33 1 0.000000795 -0.000002764 0.000002379 34 1 -0.000000162 -0.000002487 0.000000624 35 1 -0.000000375 0.000002380 -0.000001959 36 1 -0.000000019 0.000002462 -0.000002574 37 1 -0.000001247 0.000001378 -0.000003759 38 1 -0.000002563 0.000003142 0.000001046 39 1 -0.000000536 0.000002614 0.000001012 40 1 -0.000001507 -0.000001577 -0.000000960 41 1 -0.000001482 0.000004259 0.000000550 42 1 0.000000730 -0.000001052 0.000004219 43 1 0.000001568 -0.000005176 -0.000002918 44 1 0.000001381 0.000000741 0.000006533 45 1 -0.000000018 -0.000003231 -0.000003252 46 1 0.000000625 0.000001120 0.000000609 47 1 0.000000692 -0.000001809 -0.000002388 48 1 -0.000000676 0.000003187 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011600 RMS 0.000003816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006707 RMS 0.000001705 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.10D-09 DEPred=-4.24D-09 R= 7.31D-01 Trust test= 7.31D-01 RLast= 1.26D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00119 0.00328 0.00351 0.00541 0.00715 Eigenvalues --- 0.00758 0.00930 0.01298 0.01450 0.01498 Eigenvalues --- 0.01759 0.01815 0.01836 0.02088 0.02101 Eigenvalues --- 0.02147 0.02152 0.02159 0.02167 0.02189 Eigenvalues --- 0.02196 0.02207 0.02215 0.02217 0.02223 Eigenvalues --- 0.02248 0.02253 0.02276 0.02286 0.02299 Eigenvalues --- 0.02437 0.02474 0.02508 0.02717 0.03817 Eigenvalues --- 0.04415 0.04920 0.05133 0.05345 0.05536 Eigenvalues --- 0.05611 0.05691 0.06021 0.06529 0.06700 Eigenvalues --- 0.07369 0.07822 0.08407 0.09320 0.12790 Eigenvalues --- 0.14733 0.15644 0.15909 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16018 Eigenvalues --- 0.16026 0.16092 0.16204 0.16324 0.16984 Eigenvalues --- 0.17655 0.19246 0.20211 0.21951 0.22355 Eigenvalues --- 0.22742 0.22965 0.23511 0.23867 0.24096 Eigenvalues --- 0.24337 0.24665 0.24749 0.25008 0.25073 Eigenvalues --- 0.25103 0.25239 0.25871 0.26125 0.27180 Eigenvalues --- 0.27602 0.28836 0.28986 0.29893 0.31151 Eigenvalues --- 0.31690 0.32581 0.33359 0.33965 0.34508 Eigenvalues --- 0.34540 0.34634 0.34719 0.34895 0.35185 Eigenvalues --- 0.35431 0.35493 0.35498 0.35597 0.35660 Eigenvalues --- 0.35692 0.35839 0.35895 0.36007 0.36062 Eigenvalues --- 0.36803 0.39678 0.40670 0.41968 0.42624 Eigenvalues --- 0.43101 0.43399 0.44799 0.45777 0.46646 Eigenvalues --- 0.46726 0.46967 0.47621 0.47679 0.47854 Eigenvalues --- 0.48510 0.49000 0.49601 0.51051 0.52327 Eigenvalues --- 0.52752 0.53503 0.55218 0.56886 0.61403 Eigenvalues --- 0.63699 0.67626 1.29187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.45791588D-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: 0.91007 0.08993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29761 -0.00000 0.00000 -0.00002 -0.00002 3.29760 R2 3.24188 0.00000 -0.00000 0.00001 0.00001 3.24189 R3 2.55533 -0.00000 0.00000 -0.00001 -0.00001 2.55533 R4 2.53438 -0.00000 -0.00000 -0.00000 -0.00000 2.53438 R5 2.65839 0.00000 -0.00000 0.00001 0.00001 2.65840 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00001 0.00001 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53310 0.00000 0.00000 0.00000 0.00000 2.53310 R10 2.45182 0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60651 -0.00000 0.00000 -0.00001 -0.00001 2.60650 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00001 0.00000 -0.00001 -0.00001 2.50132 R14 2.56128 -0.00000 0.00000 -0.00001 -0.00001 2.56128 R15 2.19208 0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94488 0.00000 0.00000 -0.00000 -0.00000 2.94488 R17 2.92717 0.00000 -0.00000 0.00001 0.00001 2.92718 R18 2.90268 0.00001 0.00000 0.00001 0.00001 2.90269 R19 2.89532 0.00000 -0.00000 0.00001 0.00001 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 0.00001 -0.00000 0.00001 0.00001 2.63408 R25 2.63590 -0.00000 0.00000 -0.00001 -0.00001 2.63589 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61515 -0.00001 -0.00000 -0.00001 -0.00001 2.61514 R30 2.62807 0.00000 -0.00000 0.00001 0.00001 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78868 0.00000 0.00000 0.00001 0.00001 2.78869 R34 2.61907 0.00001 0.00000 0.00001 0.00001 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61723 -0.00000 0.00000 -0.00001 -0.00001 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61826 -0.00000 0.00000 -0.00001 -0.00001 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00001 0.00001 2.64545 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64438 R50 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71209 -0.00000 -0.00000 -0.00000 -0.00000 2.71209 A1 1.56202 0.00000 -0.00000 0.00001 0.00000 1.56202 A2 1.87492 -0.00000 -0.00000 -0.00000 -0.00000 1.87492 A3 2.09751 0.00000 0.00000 0.00000 0.00001 2.09752 A4 1.91106 0.00000 0.00000 -0.00000 0.00000 1.91106 A5 2.26771 -0.00000 0.00000 -0.00001 -0.00001 2.26770 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95221 A7 1.79222 -0.00001 -0.00000 -0.00001 -0.00001 1.79221 A8 1.79126 -0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87561 -0.00000 0.00000 -0.00001 -0.00001 1.87560 A10 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00002 0.00002 1.92926 A12 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 -0.00000 0.00001 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00001 -0.00001 1.92105 A15 1.94514 -0.00000 0.00000 -0.00001 -0.00001 1.94513 A16 1.96075 -0.00000 0.00000 -0.00001 -0.00001 1.96075 A17 1.85603 0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92598 0.00000 -0.00000 0.00001 0.00001 1.92599 A19 1.89797 -0.00000 -0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 -0.00000 1.87426 A21 1.93202 0.00000 -0.00000 0.00001 0.00001 1.93202 A22 1.89675 0.00000 0.00000 0.00001 0.00001 1.89677 A23 1.87801 -0.00000 0.00000 -0.00001 -0.00001 1.87800 A24 1.90052 -0.00000 -0.00000 0.00000 0.00000 1.90052 A25 1.94870 -0.00000 0.00000 -0.00001 -0.00001 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A27 2.14464 -0.00000 0.00000 -0.00002 -0.00002 2.14462 A28 2.10709 0.00000 -0.00000 0.00002 0.00001 2.10711 A29 2.03144 0.00000 -0.00000 0.00001 0.00000 2.03145 A30 1.92586 -0.00000 0.00000 -0.00001 -0.00001 1.92585 A31 1.92863 -0.00000 0.00000 -0.00001 -0.00001 1.92862 A32 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A33 1.90015 0.00000 -0.00000 0.00000 0.00000 1.90015 A34 1.89796 0.00000 -0.00000 0.00001 0.00001 1.89797 A35 1.89214 0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 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-2.99838 D43 1.20067 -0.00000 0.00001 -0.00002 -0.00001 1.20066 D44 -0.90654 -0.00000 0.00001 -0.00001 -0.00001 -0.90655 D45 -0.88816 0.00000 0.00000 0.00000 0.00001 -0.88816 D46 -2.97229 -0.00000 0.00000 -0.00002 -0.00001 -2.97231 D47 1.20367 -0.00000 0.00000 -0.00001 -0.00001 1.20367 D48 -3.07184 0.00000 0.00001 0.00000 0.00001 -3.07183 D49 0.06327 -0.00000 0.00001 -0.00003 -0.00001 0.06326 D50 1.14846 0.00000 0.00001 0.00000 0.00001 1.14847 D51 -1.99962 -0.00000 0.00001 -0.00003 -0.00002 -1.99963 D52 -0.97024 0.00000 0.00001 0.00000 0.00001 -0.97023 D53 2.16487 0.00000 0.00002 -0.00003 -0.00001 2.16486 D54 1.11843 -0.00000 -0.00000 0.00007 0.00007 1.11850 D55 -0.98396 -0.00000 -0.00000 0.00007 0.00007 -0.98389 D56 -3.07162 -0.00000 -0.00000 0.00007 0.00007 -3.07155 D57 -1.07274 0.00000 -0.00000 0.00008 0.00008 -1.07266 D58 3.10805 0.00000 -0.00000 0.00008 0.00008 3.10813 D59 1.02039 0.00000 -0.00000 0.00008 0.00008 1.02047 D60 -3.12430 -0.00000 -0.00000 0.00007 0.00007 -3.12423 D61 1.05649 -0.00000 -0.00000 0.00007 0.00007 1.05656 D62 -1.03117 0.00000 -0.00000 0.00007 0.00007 -1.03110 D63 1.92996 -0.00000 -0.00001 -0.00003 -0.00003 1.92993 D64 -1.22241 0.00000 -0.00000 0.00002 0.00001 -1.22240 D65 -2.17092 -0.00000 -0.00000 -0.00004 -0.00004 -2.17096 D66 0.95989 0.00000 -0.00000 0.00001 0.00001 0.95990 D67 -0.10479 -0.00000 -0.00000 -0.00003 -0.00003 -0.10482 D68 3.02602 0.00000 -0.00000 0.00002 0.00002 3.02604 D69 -0.00456 -0.00000 0.00000 -0.00003 -0.00003 -0.00459 D70 3.13086 -0.00000 0.00000 -0.00004 -0.00003 3.13083 D71 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00451 -0.00000 -0.00000 -0.00001 -0.00001 -0.00452 D73 -3.13276 0.00000 -0.00000 0.00003 0.00003 -3.13273 D74 0.01625 0.00000 -0.00001 0.00004 0.00004 0.01629 D75 0.00276 0.00000 0.00000 0.00001 0.00001 0.00276 D76 -3.13142 0.00000 -0.00000 0.00001 0.00001 -3.13141 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00001 -0.00001 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 -0.00000 0.00000 0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D84 -0.00672 -0.00000 0.00000 -0.00001 -0.00001 -0.00673 D85 0.00304 -0.00000 -0.00001 -0.00003 -0.00004 0.00300 D86 -3.12333 -0.00000 -0.00001 -0.00001 -0.00002 -3.12335 D87 3.13049 -0.00000 -0.00000 -0.00003 -0.00003 3.13046 D88 0.00412 -0.00000 0.00000 -0.00001 -0.00000 0.00411 D89 -2.92628 0.00000 -0.00004 -0.00004 -0.00007 -2.92635 D90 0.21693 0.00000 -0.00004 -0.00002 -0.00006 0.21687 D91 0.22997 -0.00000 -0.00004 -0.00004 -0.00008 0.22988 D92 -2.91001 -0.00000 -0.00004 -0.00003 -0.00007 -2.91008 D93 -3.14124 0.00000 -0.00000 0.00001 0.00001 -3.14124 D94 0.00067 0.00000 -0.00000 0.00001 0.00001 0.00068 D95 -0.00119 0.00000 -0.00000 0.00001 0.00001 -0.00119 D96 3.14072 0.00000 0.00000 0.00001 0.00001 3.14073 D97 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00001 -0.00001 -0.00227 D99 -0.00230 0.00000 -0.00000 -0.00000 -0.00000 -0.00230 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13069 0.00000 -0.00000 0.00002 0.00002 -3.13067 D102 0.02396 0.00000 -0.00001 0.00002 0.00001 0.02398 D103 0.00929 0.00000 -0.00000 0.00000 0.00000 0.00930 D104 -3.11924 0.00000 -0.00000 0.00000 -0.00000 -3.11924 D105 3.13286 -0.00000 0.00000 -0.00002 -0.00002 3.13285 D106 -0.00615 -0.00000 0.00000 -0.00002 -0.00002 -0.00617 D107 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D108 3.13702 -0.00000 0.00000 -0.00000 -0.00000 3.13702 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12351 -0.00000 0.00000 0.00000 0.00000 3.12351 D112 -0.01139 -0.00000 0.00000 -0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00001 -0.00000 -0.00108 D118 -3.13982 -0.00000 0.00000 -0.00001 -0.00001 -3.13983 D119 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D120 -0.00491 -0.00000 0.00000 -0.00001 -0.00001 -0.00492 D121 0.00319 0.00000 -0.00000 0.00001 0.00001 0.00319 D122 -3.14126 0.00000 -0.00000 0.00001 0.00001 -3.14125 D123 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00169 0.00000 0.00000 0.00001 0.00001 -0.00168 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.122462D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763365 -1.700888 2.596238 2 9 0 -3.549663 -1.000880 1.766242 3 9 0 -6.991803 -0.957126 -1.399300 4 8 0 -0.814839 0.236779 -1.265383 5 7 0 -2.119583 2.019186 0.700783 6 7 0 1.555872 -1.052536 0.249811 7 7 0 -1.849109 2.725851 -0.421427 8 7 0 -3.659048 3.572283 0.623390 9 7 0 8.633501 0.989648 -1.670703 10 6 0 -1.514241 -0.222259 -0.134405 11 6 0 -0.878669 -1.580667 0.289001 12 6 0 -1.367591 0.817582 1.004284 13 6 0 -2.998789 -0.433060 -0.467705 14 6 0 -0.819015 -2.561782 -0.886290 15 6 0 0.489600 -1.408132 0.897880 16 6 0 -3.943028 -0.806675 0.487160 17 6 0 -3.470944 -0.247050 -1.766967 18 6 0 2.659165 -0.984092 1.074751 19 6 0 -5.286097 -0.989089 0.207875 20 6 0 -4.810072 -0.419421 -2.100324 21 6 0 -3.204223 2.529831 1.300479 22 6 0 2.417759 -1.300075 2.383187 23 6 0 -5.695340 -0.787542 -1.100855 24 6 0 3.954243 -0.573952 0.498316 25 6 0 -2.799394 3.644721 -0.421969 26 6 0 5.152400 -0.726528 1.207299 27 6 0 3.990781 -0.017145 -0.785987 28 6 0 6.357883 -0.324002 0.655530 29 6 0 5.190857 0.386883 -1.349349 30 6 0 6.380025 0.235810 -0.627386 31 6 0 7.626261 0.652435 -1.204489 32 1 0 -1.530054 -1.997456 1.061934 33 1 0 -0.313495 1.081751 1.108109 34 1 0 -1.735844 0.429408 1.952765 35 1 0 -0.160584 -2.178862 -1.666758 36 1 0 -1.815233 -2.714732 -1.308014 37 1 0 -0.436311 -3.526924 -0.546383 38 1 0 -1.012929 1.183546 -1.365833 39 1 0 -2.758216 0.034212 -2.532306 40 1 0 -5.982947 -1.275994 0.984897 41 1 0 -5.163962 -0.272588 -3.113408 42 1 0 -3.613707 2.120732 2.212654 43 1 0 3.102682 -1.306872 3.218046 44 1 0 -2.866866 4.390703 -1.200591 45 1 0 5.152857 -1.173981 2.194921 46 1 0 3.064551 0.097050 -1.336386 47 1 0 7.280834 -0.446935 1.210526 48 1 0 5.210559 0.819653 -2.343088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447596 0.000000 3 F 8.755577 4.676633 0.000000 4 O 4.599717 4.266358 6.292712 0.000000 5 N 5.073764 3.507296 6.083363 2.957218 0.000000 6 N 2.560107 5.326230 8.705827 3.094902 4.811218 7 N 5.960481 4.643953 6.400613 2.824439 1.353473 8 N 7.159343 4.715072 5.976126 4.773110 2.188162 9 N 9.347985 12.814222 15.748451 9.486951 11.059508 10 C 3.851006 2.891652 5.669539 1.406766 2.467398 11 C 2.834443 3.106864 6.372564 2.392341 3.829931 12 C 3.663056 2.940888 6.368560 2.407126 1.449640 13 C 5.014871 2.369894 4.133603 2.419631 2.855149 14 C 3.920850 4.114460 6.398548 2.824124 5.019517 15 C 1.745014 4.151572 7.839121 3.014465 4.311982 16 C 5.234306 1.352221 3.588370 3.734403 3.369877 17 C 6.251446 3.613588 3.610517 2.746010 3.612726 18 C 2.534320 6.247239 9.963074 4.362964 5.656498 19 C 6.542700 2.333206 2.343814 4.864708 4.395393 20 C 7.400206 4.108169 2.353829 4.133958 4.586036 21 C 5.943039 3.578013 5.813213 4.189378 1.340461 22 C 1.715535 6.006685 10.147151 5.111132 5.868172 23 C 7.497837 3.587435 1.341135 4.989548 4.889750 24 C 3.981578 7.622238 11.115920 5.148987 6.607323 25 C 7.097771 5.189680 6.301465 4.032849 2.089277 26 C 4.705546 8.724311 12.422931 6.530702 7.789560 27 C 4.968969 8.021217 11.039786 4.836144 6.610120 28 C 6.079539 9.992563 13.521734 7.446632 8.795454 29 C 6.287219 9.382403 12.256674 6.008158 7.765951 30 C 6.759395 10.288710 13.447108 7.223095 8.785659 31 C 8.190421 11.681608 14.707699 8.451547 10.023949 32 H 2.775214 2.359668 6.080350 3.304504 4.075706 33 H 3.334251 3.904264 7.419159 2.568811 2.075248 34 H 3.346380 2.317424 6.386229 3.352884 2.059638 35 H 4.388083 4.965781 6.944762 2.534654 5.202550 36 H 4.787508 3.923849 5.467576 3.116733 5.151493 37 H 3.827492 4.628401 7.092658 3.850416 5.928589 38 H 5.212790 4.584390 6.350632 0.972470 2.488751 39 H 6.458643 4.491695 4.493296 2.328699 3.847186 40 H 6.949077 2.570420 2.608421 5.836230 5.085716 41 H 8.353041 5.191084 2.597645 4.752843 5.391523 42 H 5.823287 3.154021 5.825028 4.845584 2.128020 43 H 2.452407 6.815795 11.105892 6.150688 6.683661 44 H 8.043753 6.191726 6.756765 4.633583 3.130136 45 H 4.439182 8.714792 12.667211 7.041119 8.081903 46 H 4.898323 7.387800 10.111652 3.882555 5.892361 47 H 6.780118 10.858883 14.518252 8.493381 9.731877 48 H 7.108277 9.845934 12.367106 6.148708 8.027142 6 7 8 9 10 6 N 0.000000 7 N 5.130367 0.000000 8 N 6.980251 2.254766 0.000000 9 N 7.612603 10.698608 12.768697 0.000000 10 C 3.203526 2.980918 4.424139 10.334680 0.000000 11 C 2.491475 4.471304 5.864744 10.046310 1.558364 12 C 3.551508 2.430227 3.603364 10.354082 1.548996 13 C 4.652260 3.361937 4.203475 11.780555 1.536036 14 C 3.034574 5.407056 6.926159 10.128081 2.553828 15 C 1.297451 4.929497 6.487770 8.869617 2.547015 16 C 5.509508 4.205801 4.390271 12.886126 2.574275 17 C 5.475864 3.644031 4.509601 12.167838 2.548442 18 C 1.379299 6.027169 7.802827 6.864827 4.411323 19 C 6.842392 5.099969 4.860665 14.184487 3.864205 20 C 6.815366 4.634515 4.967613 13.524042 3.842682 21 C 6.049443 2.199936 1.323640 12.301699 3.533968 22 C 2.314177 6.502315 7.985258 7.766100 4.791720 23 C 7.380691 5.253479 5.111515 14.449873 4.328413 24 C 2.458247 6.738956 8.670012 5.389337 5.516189 25 C 6.440796 1.321878 1.355370 11.803382 4.085075 26 C 3.736051 7.974510 9.821525 4.831793 6.818986 27 C 2.841425 6.462295 8.566810 4.832308 5.547243 28 C 4.873877 8.821347 10.748068 3.509341 7.912313 29 C 4.224021 7.476158 9.610374 3.509757 6.841453 30 C 5.069690 8.600080 10.652675 2.595176 7.922897 31 C 6.470822 9.731129 11.799358 1.160000 9.244401 32 H 3.327966 4.961026 5.978874 10.940199 2.140748 33 H 2.964184 2.720415 4.198861 9.369046 2.164734 34 H 3.991441 3.305037 3.917093 10.998487 2.197739 35 H 2.808571 5.334620 7.110534 9.347482 2.829980 36 H 4.068669 5.512452 6.830560 11.091890 2.771349 37 H 3.274953 6.411615 7.883727 10.194362 3.500353 38 H 3.769497 1.992437 4.082281 9.653194 1.934946 39 H 5.247147 3.539380 4.825751 11.464137 2.713518 40 H 7.577868 5.922932 5.388598 15.027505 4.725730 41 H 7.554848 5.217820 5.568793 13.929990 4.711417 42 H 6.375495 3.227748 2.152862 12.897826 3.925055 43 H 3.356743 7.350433 8.732662 7.730707 5.807865 44 H 7.161922 2.101108 2.150412 12.001942 4.923998 45 H 4.091027 8.430985 10.131457 5.633757 7.126131 46 H 2.472586 5.647283 7.818232 5.649929 4.744687 47 H 5.836516 9.802332 11.669613 3.492128 8.900150 48 H 4.856434 7.560773 9.749199 3.492497 7.154495 11 12 13 14 15 11 C 0.000000 12 C 2.549955 0.000000 13 C 2.526760 2.528173 0.000000 14 C 1.532140 3.910921 3.075401 0.000000 15 C 1.507535 2.900738 3.870975 2.495325 0.000000 16 C 3.166801 3.088446 1.393895 3.837476 4.492063 17 C 3.567272 3.638319 1.394852 3.628541 4.912782 18 C 3.672816 4.412002 5.890268 4.293311 2.217681 19 C 4.447692 4.387825 2.448950 4.860595 5.831841 20 C 4.744818 4.797857 2.438519 4.689576 6.168735 21 C 4.829853 2.528387 3.456500 6.032885 5.414236 22 C 3.915454 4.551343 6.182094 4.770544 2.436311 23 C 5.075536 5.073208 2.792476 5.193507 6.529437 24 C 4.941085 5.523974 7.021232 5.352812 3.585981 25 C 5.612427 3.475194 4.082908 6.531323 6.171774 26 C 6.160083 6.703415 8.326683 6.588556 4.722503 27 C 5.226064 5.710867 7.009164 5.442369 4.126564 28 C 7.353995 7.817148 9.424482 7.674160 5.972505 29 C 6.587457 6.981284 8.277675 6.710261 5.511255 30 C 7.538434 7.938914 9.403990 7.727854 6.302864 31 C 8.919142 9.262577 10.705738 9.041854 7.719963 32 H 1.093362 2.820311 2.635206 2.149330 2.110265 33 H 2.842328 1.091643 3.462462 4.184317 2.624628 34 H 2.746500 1.088993 2.863137 4.224692 3.072773 35 H 2.167597 4.191659 3.541322 1.090545 2.755745 36 H 2.171109 4.245509 2.704248 1.092563 3.447525 37 H 2.163669 4.706015 4.018020 1.092473 2.726259 38 H 3.224496 2.424287 2.713612 3.780879 3.754834 39 H 3.755037 3.880074 2.130445 3.634427 4.939113 40 H 5.160499 5.068031 3.424294 5.640992 6.474480 41 H 5.625940 5.705811 3.422495 5.392498 7.024432 42 H 4.988109 2.864157 3.752905 6.272137 5.569438 43 H 4.950295 5.421936 7.181661 5.813784 3.495944 44 H 6.467540 4.458306 4.880902 7.254621 7.021105 45 H 6.338552 6.920997 8.607432 6.861714 4.845938 46 H 4.583187 5.063772 6.148148 4.728008 3.726646 47 H 8.289273 8.742814 10.415724 8.629992 6.866040 48 H 7.054653 7.380851 8.513504 7.064851 6.144457 16 17 18 19 20 16 C 0.000000 17 C 2.370049 0.000000 18 C 6.630663 6.796825 0.000000 19 C 1.383875 2.783056 7.992414 0.000000 20 C 2.756230 1.390720 8.135690 2.424645 0.000000 21 C 3.512776 4.146255 6.839439 4.232113 4.779362 22 C 6.655672 7.280760 1.367526 8.011123 8.550962 23 C 2.364901 2.384066 8.635372 1.385957 1.384973 24 C 7.900707 7.769928 1.475709 9.254219 9.142758 25 C 4.685012 4.172035 7.311768 5.296469 4.834971 26 C 9.124244 9.134453 2.510006 10.489519 10.501692 27 C 8.074007 7.529444 2.484056 9.380454 8.907543 28 C 10.313587 10.123253 3.780473 11.671547 11.503349 29 C 9.392827 8.695003 3.763681 10.681049 10.061445 30 C 10.435248 9.928413 4.269687 11.759950 11.305624 31 C 11.783001 11.147798 5.704840 13.092683 12.514542 32 H 2.751502 3.851449 4.310062 3.981718 4.821679 33 H 4.138265 4.472277 3.620156 5.461279 5.724226 34 H 2.923621 4.159877 4.699468 4.202508 5.157414 35 H 4.563895 3.834113 4.110271 5.585757 4.990125 36 H 3.375033 3.006904 5.356577 4.162051 3.855551 37 H 4.556866 4.632105 4.321578 5.525390 5.585794 38 H 3.997505 2.872169 4.913184 5.045480 4.186559 39 H 3.350828 1.082975 6.587550 3.865995 2.145345 40 H 2.151574 3.865442 8.647507 1.082440 3.409976 41 H 3.839273 2.163300 8.902147 3.399884 1.083115 42 H 3.414014 4.632942 7.091099 4.060420 5.146401 43 H 7.572976 8.317821 2.212376 8.918169 9.575192 44 H 5.569503 4.711098 8.037575 6.064538 5.265250 45 H 9.262100 9.535498 2.740318 10.627996 10.875590 46 H 7.297137 6.558697 2.673347 8.561411 7.928432 47 H 11.252899 11.158232 4.654761 12.618518 12.536048 48 H 9.718199 8.765744 4.630845 10.952568 10.099865 21 22 23 24 25 21 C 0.000000 22 C 6.888186 0.000000 23 C 4.793436 8.844411 0.000000 24 C 7.843504 2.537868 9.783528 0.000000 25 C 2.091338 7.716125 5.337821 8.015967 0.000000 26 C 8.969152 3.031490 11.090751 1.400542 9.219184 27 C 7.912554 3.763506 9.721811 1.400287 7.723228 28 C 9.999709 4.411587 12.189337 2.421710 10.038301 29 C 9.060418 4.946486 10.952183 2.422041 8.678574 30 C 10.041763 5.207883 12.127896 2.794162 9.794110 31 C 11.273813 6.619079 13.399601 4.229337 10.874759 32 H 4.832811 4.221052 4.846768 5.693992 5.970540 33 H 3.238865 3.841701 6.110485 4.618093 3.884540 34 H 2.644502 4.519822 5.146180 5.958124 4.136271 35 H 6.343502 4.880796 5.734940 4.918850 6.513596 36 H 6.019882 5.791756 4.337305 6.413472 6.495867 37 H 6.910609 4.656925 5.955589 5.393366 7.551962 38 H 3.704520 5.656248 5.087276 5.588975 3.184292 39 H 4.595354 7.261757 3.369129 7.389969 4.182223 40 H 4.722838 8.516317 2.161404 9.973834 6.027247 41 H 5.583594 9.420763 2.144273 9.812086 5.308515 42 H 1.080325 6.936108 4.875510 8.214265 3.150696 43 H 7.627214 1.079887 9.814673 2.942661 8.520709 44 H 3.135603 8.553109 5.901223 8.605905 1.080414 45 H 9.184717 2.744469 11.344376 2.162217 9.659519 46 H 7.222811 4.025608 8.807592 2.146608 6.914331 47 H 10.899800 5.074690 13.184824 3.404348 11.000804 48 H 9.327853 5.884782 11.093459 3.405003 8.708102 26 27 28 29 30 26 C 0.000000 27 C 2.413664 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788837 1.385928 2.426282 0.000000 30 C 2.408159 2.407826 1.399912 1.399347 0.000000 31 C 3.719980 3.720241 2.453952 2.454118 1.435175 32 H 6.803792 6.149478 8.073733 7.527948 8.391104 33 H 5.758100 4.829282 6.832880 6.067935 6.966403 34 H 7.024231 6.363522 8.231577 7.673653 8.518333 35 H 6.212671 4.762627 7.164073 5.943208 7.049149 36 H 7.669920 6.423339 8.739045 7.662050 8.736773 37 H 6.492404 5.654653 7.606864 6.901279 7.786344 38 H 6.948430 5.178320 7.790217 6.254750 7.489945 39 H 8.783008 6.971459 9.664051 8.044347 9.336852 40 H 11.151113 10.207644 12.381876 11.535500 12.558984 41 H 11.193833 9.449416 12.122724 10.524689 11.819577 42 H 9.271584 8.449297 10.384314 9.654763 10.559045 43 H 2.929376 4.299348 4.257799 5.300035 5.282820 44 H 9.812880 8.162618 10.524714 8.998866 10.153653 45 H 1.084256 3.402133 2.131731 3.872930 3.385095 46 H 3.392304 1.083458 3.871827 2.146007 3.393273 47 H 2.146722 3.872368 1.083961 3.408257 2.157665 48 H 3.872894 2.147708 3.408227 1.084065 2.156886 31 32 33 34 35 31 C 0.000000 32 H 9.797791 0.000000 33 H 8.280830 3.311142 0.000000 34 H 9.882662 2.593375 1.778222 0.000000 35 H 8.298487 3.058450 4.284258 4.731327 0.000000 36 H 10.024486 2.492483 4.744065 4.530409 1.775870 37 H 9.105230 2.474315 4.898195 4.856654 1.774411 38 H 8.657003 4.034879 2.572928 3.479141 3.481786 39 H 10.487262 4.307507 4.508506 4.617065 3.520591 40 H 13.918433 4.511618 6.141403 4.677932 6.461141 41 H 12.964931 5.797753 6.571337 6.157183 5.546212 42 H 11.839326 4.756599 3.631928 2.540569 6.742433 43 H 6.622723 5.156353 4.672004 5.294048 5.938904 44 H 11.139136 6.907580 4.774826 5.187940 7.120425 45 H 4.583614 6.828110 6.012528 7.076984 6.644924 46 H 4.597287 5.590107 4.284435 5.828617 3.961114 47 H 2.675861 8.947511 7.747335 9.089520 8.164131 48 H 2.675815 8.060158 6.518790 8.176745 6.188513 36 37 38 39 40 36 H 0.000000 37 H 1.772333 0.000000 38 H 3.980403 4.815861 0.000000 39 H 3.153538 4.692209 2.393252 0.000000 40 H 4.969633 6.178728 6.022985 4.948358 0.000000 41 H 4.520786 6.287369 4.733436 2.493876 4.298100 42 H 6.245905 7.043022 4.521939 5.253578 4.319540 43 H 6.830313 5.623525 6.644726 8.319566 9.356098 44 H 7.183640 8.308092 3.708132 4.556784 6.826256 45 H 7.949764 6.655065 7.500255 9.294702 11.201817 46 H 5.631981 5.100326 4.219856 5.944644 9.440912 47 H 9.706924 8.492784 8.836436 10.724869 13.291581 48 H 7.932528 7.349015 6.310249 8.009625 11.864307 41 42 43 44 45 41 H 0.000000 42 H 6.041374 0.000000 43 H 10.463960 7.607179 0.000000 44 H 5.539115 4.166627 9.360674 0.000000 45 H 11.637338 9.365261 2.295139 10.334949 0.000000 46 H 8.426320 7.828800 4.766057 7.323633 4.294959 47 H 13.175726 11.237802 4.714507 11.497479 2.454774 48 H 10.460261 10.015751 6.315969 8.905194 4.956959 46 47 48 46 H 0.000000 47 H 4.955777 0.000000 48 H 2.478095 4.303308 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833742 0.0627140 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8932677517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8511522892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000002 0.000013 0.000006 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3449 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2445 949. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000003555 -0.000002301 2 9 -0.000000143 -0.000002127 -0.000001633 3 9 0.000002115 0.000002055 0.000001558 4 8 0.000000205 0.000001377 0.000001045 5 7 0.000003794 -0.000003649 -0.000000013 6 7 0.000002908 0.000000222 -0.000003493 7 7 0.000002501 0.000000629 0.000003575 8 7 -0.000004225 -0.000001653 0.000005844 9 7 0.000001550 0.000003174 -0.000001756 10 6 0.000000359 0.000001611 -0.000001053 11 6 0.000000634 -0.000002761 -0.000000915 12 6 -0.000001317 0.000000331 0.000003136 13 6 0.000000820 0.000001895 -0.000003364 14 6 0.000000014 0.000000208 -0.000004281 15 6 -0.000002152 -0.000001376 0.000000965 16 6 -0.000005003 -0.000001900 0.000002977 17 6 0.000000712 0.000002050 0.000002476 18 6 -0.000003214 -0.000002496 -0.000003822 19 6 0.000006001 -0.000000022 0.000004706 20 6 -0.000001572 0.000002756 0.000001231 21 6 -0.000000248 0.000002744 0.000004435 22 6 0.000001063 -0.000002814 -0.000001106 23 6 -0.000003885 0.000002458 -0.000004948 24 6 0.000000980 0.000000043 -0.000000187 25 6 -0.000000440 -0.000000828 0.000009363 26 6 0.000001597 -0.000002501 -0.000000503 27 6 0.000000186 0.000001852 -0.000003873 28 6 0.000001070 -0.000002000 0.000001085 29 6 -0.000001722 0.000001925 -0.000001331 30 6 0.000000091 0.000001878 -0.000003191 31 6 -0.000003514 -0.000000941 0.000001620 32 1 0.000000948 -0.000000461 -0.000003039 33 1 0.000000074 -0.000001935 0.000001628 34 1 0.000000913 -0.000002653 0.000000904 35 1 -0.000000205 0.000002269 -0.000002898 36 1 0.000000158 0.000002073 -0.000002697 37 1 -0.000000781 0.000001089 -0.000004004 38 1 -0.000001783 0.000001259 0.000002001 39 1 -0.000000148 0.000003552 0.000000572 40 1 -0.000000893 -0.000001335 -0.000000684 41 1 -0.000000914 0.000004208 0.000000566 42 1 0.000001371 -0.000002558 0.000003507 43 1 0.000000770 -0.000004728 -0.000002343 44 1 0.000000415 0.000001047 0.000006449 45 1 0.000000446 -0.000002942 -0.000003592 46 1 0.000000211 0.000001583 -0.000000045 47 1 0.000000254 -0.000001965 -0.000002310 48 1 -0.000000657 0.000002912 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009363 RMS 0.000002478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003885 RMS 0.000000898 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.28D-09 DEPred=-2.12D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.98D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00325 0.00345 0.00540 0.00718 Eigenvalues --- 0.00760 0.00916 0.01285 0.01336 0.01491 Eigenvalues --- 0.01699 0.01822 0.01839 0.02082 0.02100 Eigenvalues --- 0.02147 0.02152 0.02159 0.02186 0.02191 Eigenvalues --- 0.02199 0.02207 0.02214 0.02216 0.02221 Eigenvalues --- 0.02247 0.02254 0.02277 0.02286 0.02299 Eigenvalues --- 0.02438 0.02466 0.02509 0.02717 0.03834 Eigenvalues --- 0.04827 0.04920 0.05189 0.05514 0.05612 Eigenvalues --- 0.05688 0.05929 0.06137 0.06495 0.06764 Eigenvalues --- 0.07614 0.07837 0.08339 0.09305 0.12783 Eigenvalues --- 0.14630 0.15565 0.15920 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16018 Eigenvalues --- 0.16056 0.16088 0.16285 0.16286 0.17198 Eigenvalues --- 0.17711 0.19239 0.20417 0.21975 0.22294 Eigenvalues --- 0.22701 0.22845 0.23408 0.23854 0.24093 Eigenvalues --- 0.24413 0.24645 0.24737 0.25003 0.25104 Eigenvalues --- 0.25136 0.25249 0.25844 0.26146 0.27088 Eigenvalues --- 0.27713 0.28813 0.29206 0.30129 0.31459 Eigenvalues --- 0.31763 0.32826 0.33673 0.34033 0.34510 Eigenvalues --- 0.34538 0.34656 0.34675 0.34918 0.35081 Eigenvalues --- 0.35468 0.35496 0.35499 0.35597 0.35676 Eigenvalues --- 0.35709 0.35771 0.35991 0.36049 0.36148 Eigenvalues --- 0.36741 0.40007 0.40647 0.41970 0.42638 Eigenvalues --- 0.42932 0.43612 0.44366 0.45600 0.46440 Eigenvalues --- 0.46674 0.46811 0.47617 0.47717 0.47819 Eigenvalues --- 0.48527 0.49221 0.49462 0.49741 0.52620 Eigenvalues --- 0.52895 0.53728 0.55237 0.56700 0.61517 Eigenvalues --- 0.63357 0.66388 1.29752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.96441222D-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= 1.50315906D-03 Quartic linear search produced a step of 0.09275. Iteration 1 RMS(Cart)= 0.00012143 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 3.29760 -0.00000 -0.00000 -0.00001 -0.00001 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24190 R3 2.55533 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53438 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00001 2.73942 R9 2.53310 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00001 2.45183 R11 2.60650 -0.00000 -0.00000 -0.00001 -0.00001 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19208 0.00000 -0.00000 0.00000 0.00000 2.19208 R16 2.94488 0.00000 -0.00000 0.00001 0.00001 2.94489 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00001 0.00001 2.63409 R25 2.63589 -0.00000 -0.00000 -0.00001 -0.00001 2.63588 R26 2.06083 0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00001 -0.00001 2.61514 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00001 0.00001 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00001 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00001 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00001 0.00001 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64438 0.00000 -0.00000 0.00000 0.00000 2.64438 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71209 -0.00000 -0.00000 -0.00000 -0.00000 2.71209 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56203 A2 1.87492 -0.00000 -0.00000 -0.00001 -0.00001 1.87491 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26770 -0.00000 -0.00000 -0.00001 -0.00001 2.26769 A6 1.95221 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00001 -0.00001 1.79221 A8 1.79126 -0.00000 0.00000 -0.00001 -0.00001 1.79126 A9 1.87560 0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00001 -0.00001 1.92926 A12 1.92498 -0.00000 0.00000 0.00001 0.00001 1.92498 A13 1.91081 0.00000 0.00000 0.00001 0.00001 1.91082 A14 1.92105 0.00000 -0.00000 -0.00001 -0.00001 1.92104 A15 1.94513 0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 -0.00000 -0.00000 0.00000 -0.00000 1.96075 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87426 0.00000 -0.00000 -0.00000 -0.00000 1.87426 A21 1.93202 -0.00000 0.00000 -0.00001 -0.00001 1.93201 A22 1.89677 0.00000 0.00000 0.00001 0.00001 1.89678 A23 1.87800 0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90052 0.00000 0.00000 -0.00000 -0.00000 1.90052 A25 1.94869 0.00000 -0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 -0.00000 -0.00000 -0.00000 2.14461 A28 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11330 0.00000 0.00000 0.00001 0.00001 2.11331 A38 2.18405 -0.00000 -0.00000 -0.00001 -0.00001 2.18404 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 -0.00001 -0.00001 2.15857 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 -0.00000 -0.00000 -0.00000 2.06023 A44 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A45 2.00377 0.00000 0.00000 0.00001 0.00001 2.00378 A46 2.07391 0.00000 0.00000 0.00001 0.00001 2.07391 A47 2.20542 -0.00000 -0.00000 -0.00001 -0.00001 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11164 0.00000 0.00000 0.00001 0.00001 2.11165 A50 2.12503 -0.00000 -0.00000 -0.00001 -0.00001 2.12502 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92753 A55 2.14146 -0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21418 -0.00000 -0.00000 -0.00001 -0.00001 2.21418 A57 1.92095 0.00000 -0.00000 -0.00001 -0.00001 1.92095 A58 2.11083 -0.00000 0.00000 0.00001 0.00001 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00001 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 -0.00000 -0.00001 -0.00001 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00001 0.00001 2.07749 A66 2.00258 0.00000 0.00000 0.00001 0.00001 2.00259 A67 2.12368 -0.00000 -0.00000 -0.00001 -0.00001 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 0.00000 -0.00000 -0.00000 -0.00000 2.10182 A71 2.07404 0.00000 0.00000 0.00001 0.00001 2.07405 A72 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00001 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 0.00000 -0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A80 2.09508 0.00000 -0.00000 0.00000 0.00000 2.09508 A81 2.09733 0.00000 -0.00000 0.00000 0.00000 2.09734 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 A85 3.14103 -0.00000 -0.00000 -0.00001 -0.00002 3.14101 D1 0.00688 -0.00000 -0.00001 -0.00000 -0.00001 0.00687 D2 3.13888 -0.00000 -0.00000 -0.00002 -0.00002 3.13886 D3 -0.00528 0.00000 0.00000 0.00001 0.00001 -0.00527 D4 3.12250 0.00000 0.00000 -0.00000 0.00000 3.12250 D5 -2.84324 -0.00000 -0.00001 -0.00006 -0.00006 -2.84330 D6 -0.75748 -0.00000 -0.00001 -0.00005 -0.00006 -0.75753 D7 1.35566 -0.00000 -0.00001 -0.00006 -0.00007 1.35559 D8 3.03753 -0.00000 -0.00001 -0.00005 -0.00005 3.03748 D9 0.00981 -0.00000 0.00000 -0.00001 -0.00001 0.00980 D10 -1.02792 0.00000 0.00000 0.00002 0.00003 -1.02789 D11 1.05849 -0.00000 0.00001 0.00002 0.00003 1.05852 D12 3.12157 0.00000 0.00001 0.00003 0.00003 3.12160 D13 1.97354 -0.00000 -0.00000 -0.00002 -0.00002 1.97351 D14 -2.22324 -0.00000 -0.00000 -0.00002 -0.00002 -2.22326 D15 -0.16016 0.00000 -0.00000 -0.00001 -0.00002 -0.16018 D16 -0.01598 0.00000 -0.00001 0.00003 0.00002 -0.01596 D17 3.13218 0.00000 0.00000 0.00001 0.00001 3.13219 D18 -3.02913 0.00000 0.00000 0.00007 0.00007 -3.02906 D19 0.11903 0.00000 0.00001 0.00005 0.00006 0.11909 D20 -0.00638 0.00000 0.00000 -0.00000 0.00000 -0.00638 D21 -3.13793 0.00000 -0.00000 0.00002 0.00002 -3.13791 D22 0.00219 0.00000 -0.00000 0.00001 0.00001 0.00219 D23 -3.12642 0.00000 -0.00000 0.00001 0.00001 -3.12641 D24 -0.00073 -0.00000 0.00000 -0.00001 -0.00000 -0.00074 D25 3.13554 0.00000 -0.00000 0.00001 0.00001 3.13555 D26 0.01436 -0.00000 0.00001 -0.00003 -0.00002 0.01434 D27 -3.13414 -0.00000 -0.00000 -0.00001 -0.00001 -3.13415 D28 -0.00844 0.00000 -0.00001 0.00002 0.00002 -0.00842 D29 3.13858 0.00000 -0.00000 0.00001 0.00000 3.13859 D30 -0.92146 0.00000 -0.00000 0.00002 0.00002 -0.92144 D31 1.25030 0.00000 -0.00000 0.00002 0.00002 1.25032 D32 -2.98724 0.00000 -0.00000 0.00002 0.00002 -2.98723 D33 -2.99228 0.00000 -0.00000 0.00002 0.00002 -2.99227 D34 -0.82053 -0.00000 0.00000 0.00002 0.00002 -0.82051 D35 1.22512 -0.00000 -0.00000 0.00002 0.00002 1.22513 D36 1.17458 -0.00000 0.00000 0.00002 0.00002 1.17459 D37 -2.93685 -0.00000 0.00000 0.00002 0.00002 -2.93683 D38 -0.89121 -0.00000 0.00000 0.00002 0.00002 -0.89119 D39 1.23000 -0.00000 0.00000 0.00001 0.00002 1.23001 D40 -0.85415 -0.00000 0.00000 0.00001 0.00001 -0.85414 D41 -2.96137 -0.00000 0.00000 0.00001 0.00001 -2.96136 D42 -2.99838 -0.00000 0.00000 0.00002 0.00002 -2.99835 D43 1.20066 -0.00000 -0.00000 0.00002 0.00001 1.20067 D44 -0.90655 -0.00000 -0.00000 0.00001 0.00001 -0.90654 D45 -0.88816 0.00000 0.00000 0.00003 0.00003 -0.88813 D46 -2.97231 0.00000 -0.00000 0.00002 0.00002 -2.97228 D47 1.20367 0.00000 -0.00000 0.00002 0.00002 1.20369 D48 -3.07183 0.00000 0.00000 0.00002 0.00003 -3.07181 D49 0.06326 0.00000 -0.00000 0.00001 0.00001 0.06326 D50 1.14847 0.00000 0.00000 0.00002 0.00002 1.14849 D51 -1.99963 0.00000 -0.00000 0.00000 0.00000 -1.99963 D52 -0.97023 0.00000 0.00000 0.00001 0.00001 -0.97022 D53 2.16486 -0.00000 -0.00000 -0.00001 -0.00001 2.16485 D54 1.11850 0.00000 0.00001 0.00005 0.00006 1.11856 D55 -0.98389 0.00000 0.00001 0.00005 0.00006 -0.98383 D56 -3.07155 0.00000 0.00001 0.00006 0.00006 -3.07148 D57 -1.07266 0.00000 0.00001 0.00005 0.00006 -1.07260 D58 3.10813 0.00000 0.00001 0.00005 0.00006 3.10819 D59 1.02047 0.00000 0.00001 0.00005 0.00006 1.02054 D60 -3.12423 0.00000 0.00001 0.00005 0.00006 -3.12417 D61 1.05656 -0.00000 0.00001 0.00005 0.00006 1.05662 D62 -1.03110 0.00000 0.00001 0.00006 0.00006 -1.03103 D63 1.92993 -0.00000 -0.00000 0.00003 0.00003 1.92995 D64 -1.22240 -0.00000 0.00000 0.00001 0.00001 -1.22239 D65 -2.17096 0.00000 -0.00000 0.00003 0.00003 -2.17093 D66 0.95990 -0.00000 0.00000 0.00001 0.00001 0.95991 D67 -0.10482 0.00000 -0.00000 0.00003 0.00003 -0.10479 D68 3.02604 0.00000 0.00000 0.00001 0.00001 3.02605 D69 -0.00459 -0.00000 -0.00000 -0.00002 -0.00002 -0.00461 D70 3.13083 -0.00000 -0.00000 -0.00002 -0.00002 3.13081 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00452 0.00000 -0.00000 0.00000 -0.00000 -0.00452 D73 -3.13273 0.00000 0.00000 0.00001 0.00002 -3.13271 D74 0.01629 0.00000 0.00000 0.00002 0.00002 0.01630 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13141 -0.00000 0.00000 -0.00000 0.00000 -3.13141 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00673 0.00000 -0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 -0.00001 -0.00001 0.00298 D86 -3.12335 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13046 -0.00000 -0.00000 -0.00001 -0.00002 3.13044 D88 0.00411 -0.00000 -0.00000 -0.00000 -0.00001 0.00411 D89 -2.92635 0.00000 -0.00001 0.00016 0.00016 -2.92620 D90 0.21687 0.00000 -0.00001 0.00016 0.00016 0.21703 D91 0.22988 0.00000 -0.00001 0.00017 0.00016 0.23004 D92 -2.91008 0.00000 -0.00001 0.00017 0.00016 -2.90992 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00118 D96 3.14073 0.00000 0.00000 0.00000 0.00001 3.14073 D97 3.13965 0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 0.00000 -0.00000 0.00000 0.00000 -0.00230 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13067 -0.00000 0.00000 0.00001 0.00001 -3.13066 D102 0.02398 0.00000 0.00000 0.00002 0.00002 0.02400 D103 0.00930 0.00000 0.00000 0.00001 0.00001 0.00931 D104 -3.11924 0.00000 -0.00000 0.00002 0.00002 -3.11922 D105 3.13285 0.00000 -0.00000 -0.00001 -0.00001 3.13284 D106 -0.00617 0.00000 -0.00000 -0.00001 -0.00001 -0.00618 D107 -0.00715 -0.00000 -0.00000 -0.00001 -0.00001 -0.00716 D108 3.13702 -0.00000 -0.00000 -0.00001 -0.00001 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12351 -0.00000 0.00000 -0.00001 -0.00001 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00001 -0.00001 -0.01140 D113 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13857 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00001 -0.00109 D118 -3.13983 0.00000 -0.00000 -0.00000 -0.00001 -3.13984 D119 3.13383 -0.00000 -0.00000 -0.00001 -0.00001 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00001 -0.00001 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00001 0.00320 D122 -3.14125 -0.00000 0.00000 0.00000 0.00001 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000691 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-6.466855D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700900 2.596249 2 9 0 -3.549642 -1.000798 1.766279 3 9 0 -6.991820 -0.957028 -1.399215 4 8 0 -0.814836 0.236738 -1.265414 5 7 0 -2.119572 2.019183 0.700719 6 7 0 1.555880 -1.052542 0.249821 7 7 0 -1.849157 2.725801 -0.421536 8 7 0 -3.659129 3.572191 0.623272 9 7 0 8.633495 0.989750 -1.670635 10 6 0 -1.514225 -0.222272 -0.134416 11 6 0 -0.878656 -1.580678 0.289015 12 6 0 -1.367558 0.817602 1.004243 13 6 0 -2.998781 -0.433059 -0.467696 14 6 0 -0.819002 -2.561813 -0.886263 15 6 0 0.489609 -1.408136 0.897899 16 6 0 -3.943019 -0.806619 0.487200 17 6 0 -3.470945 -0.247072 -1.766954 18 6 0 2.659175 -0.984109 1.074752 19 6 0 -5.286093 -0.988997 0.207936 20 6 0 -4.810085 -0.419412 -2.100290 21 6 0 -3.204222 2.529812 1.300415 22 6 0 2.417783 -1.300107 2.383188 23 6 0 -5.695349 -0.787473 -1.100800 24 6 0 3.954254 -0.573959 0.498323 25 6 0 -2.799495 3.644617 -0.422103 26 6 0 5.152430 -0.726720 1.207235 27 6 0 3.990769 -0.016957 -0.785900 28 6 0 6.357911 -0.324175 0.655482 29 6 0 5.190844 0.387093 -1.349243 30 6 0 6.380031 0.235842 -0.627348 31 6 0 7.626266 0.652495 -1.204429 32 1 0 -1.530044 -1.997450 1.061953 33 1 0 -0.313461 1.081779 1.108041 34 1 0 -1.735792 0.429451 1.952741 35 1 0 -0.160520 -2.178934 -1.666707 36 1 0 -1.815211 -2.714717 -1.308025 37 1 0 -0.436363 -3.526969 -0.546325 38 1 0 -1.012972 1.183491 -1.365909 39 1 0 -2.758215 0.034145 -2.532309 40 1 0 -5.982949 -1.275861 0.984968 41 1 0 -5.163985 -0.272598 -3.113374 42 1 0 -3.613661 2.120752 2.212627 43 1 0 3.102720 -1.306914 3.218037 44 1 0 -2.867022 4.390546 -1.200770 45 1 0 5.152895 -1.174343 2.194781 46 1 0 3.064522 0.097373 -1.336241 47 1 0 7.280881 -0.447251 1.210417 48 1 0 5.210532 0.820019 -2.342917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755584 4.676629 0.000000 4 O 4.599745 4.266360 6.292703 0.000000 5 N 5.073803 3.507250 6.083285 2.957216 0.000000 6 N 2.560106 5.326225 8.705838 3.094911 4.811210 7 N 5.960543 4.643891 6.400474 2.824427 1.353474 8 N 7.159381 4.714942 5.975877 4.773090 2.188165 9 N 9.347971 12.814191 15.748463 9.486948 11.059453 10 C 3.851022 2.891655 5.669535 1.406766 2.467390 11 C 2.834445 3.106885 6.372584 2.392347 3.829931 12 C 3.663092 2.940879 6.368536 2.407125 1.449637 13 C 5.014883 2.369899 4.133598 2.419628 2.855116 14 C 3.920842 4.114504 6.398604 2.824121 5.019513 15 C 1.745009 4.151573 7.839133 3.014483 4.311985 16 C 5.234314 1.352218 3.588366 3.734405 3.369822 17 C 6.251455 3.613590 3.610516 2.746003 3.612690 18 C 2.534318 6.247231 9.963079 4.362980 5.656508 19 C 6.542706 2.333203 2.343813 4.864702 4.395320 20 C 7.400219 4.108173 2.353828 4.133953 4.585984 21 C 5.943063 3.577925 5.813085 4.189372 1.340464 22 C 1.715538 6.006690 10.147163 5.111166 5.868218 23 C 7.497849 3.587437 1.341133 4.989540 4.889679 24 C 3.981576 7.622228 11.115931 5.149001 6.607322 25 C 7.097824 5.189568 6.301227 4.032826 2.089273 26 C 4.705541 8.724316 12.422940 6.530735 7.789644 27 C 4.968965 8.021182 11.039799 4.836128 6.610005 28 C 6.079531 9.992562 13.521746 7.446661 8.795515 29 C 6.287212 9.382367 12.256690 6.008146 7.765838 30 C 6.759384 10.288689 13.447123 7.223104 8.785631 31 C 8.190407 11.681583 14.707717 8.451554 10.023910 32 H 2.775215 2.359696 6.080364 3.304505 4.075705 33 H 3.334315 3.904263 7.419134 2.568805 2.075253 34 H 3.346397 2.317420 6.386217 3.352883 2.059634 35 H 4.388041 4.965838 6.944873 2.534686 5.202574 36 H 4.787517 3.923916 5.467639 3.116673 5.151456 37 H 3.827491 4.628410 7.092675 3.850431 5.928584 38 H 5.212853 4.584366 6.350555 0.972470 2.488754 39 H 6.458649 4.491695 4.493299 2.328688 3.847169 40 H 6.949093 2.570426 2.608410 5.836229 5.085646 41 H 8.353055 5.191088 2.597646 4.752839 5.391476 42 H 5.823290 3.153950 5.824954 4.845586 2.128024 43 H 2.452415 6.815807 11.105907 6.150726 6.683722 44 H 8.043812 6.191603 6.756469 4.633549 3.130129 45 H 4.439173 8.714809 12.667208 7.041158 8.082055 46 H 4.898316 7.387745 10.111664 3.882506 5.892147 47 H 6.780114 10.858896 14.518266 8.493421 9.731988 48 H 7.108271 9.845888 12.367128 6.148681 8.026963 6 7 8 9 10 6 N 0.000000 7 N 5.130387 0.000000 8 N 6.980253 2.254772 0.000000 9 N 7.612605 10.698604 12.768697 0.000000 10 C 3.203518 2.980898 4.424099 10.334660 0.000000 11 C 2.491471 4.471299 5.864709 10.046311 1.558367 12 C 3.551489 2.430228 3.603359 10.354017 1.548998 13 C 4.652260 3.361868 4.203367 11.780547 1.536038 14 C 3.034576 5.407037 6.926111 10.128107 2.553832 15 C 1.297453 4.929520 6.487765 8.869617 2.547017 16 C 5.509511 4.205716 4.390112 12.886113 2.574279 17 C 5.475868 3.643943 4.509474 12.167847 2.548440 18 C 1.379294 6.027219 7.802862 6.864822 4.411320 19 C 6.842396 5.099852 4.860448 14.184478 3.864203 20 C 6.815378 4.634401 4.967432 13.524060 3.842684 21 C 6.049427 2.199939 1.323638 12.301645 3.533949 22 C 2.314178 6.502399 7.985327 7.766081 4.791738 23 C 7.380701 5.253350 5.111290 14.449879 4.328411 24 C 2.458250 6.739001 8.670050 5.389329 5.516185 25 C 6.440813 1.321880 1.355369 11.803407 4.085035 26 C 3.736037 7.974648 9.821670 4.831794 6.819001 27 C 2.841451 6.462215 8.566719 4.832300 5.547210 28 C 4.873868 8.821468 10.748199 3.509345 7.912323 29 C 4.224041 7.476083 9.610290 3.509749 6.841424 30 C 5.069693 8.600103 10.652699 2.595174 7.922886 31 C 6.470825 9.731143 11.799374 1.160001 9.244388 32 H 3.327963 4.961015 5.978824 10.940198 2.140749 33 H 2.964169 2.720437 4.198886 9.368967 2.164736 34 H 3.991408 3.305037 3.917081 10.998405 2.197741 35 H 2.808535 5.334638 7.110534 9.347475 2.830010 36 H 4.068656 5.512373 6.830458 11.091890 2.771323 37 H 3.275006 6.411605 7.883669 10.194467 3.500353 38 H 3.769539 1.992427 4.082263 9.653223 1.934941 39 H 5.247147 3.539316 4.825671 11.464150 2.713512 40 H 7.577879 5.922819 5.388373 15.027497 4.725735 41 H 7.554865 5.217708 5.568619 13.930021 4.711419 42 H 6.375465 3.227751 2.152856 12.897741 3.925049 43 H 3.356743 7.350535 8.732758 7.730670 5.807888 44 H 7.161947 2.101103 2.150411 12.002004 4.923948 45 H 4.090993 8.431191 10.131682 5.633766 7.126155 46 H 2.472630 5.647084 7.818026 5.649922 4.744626 47 H 5.836502 9.802505 11.669809 3.492134 8.900172 48 H 4.856465 7.560616 9.749031 3.492485 7.154453 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526770 2.528170 0.000000 14 C 1.532143 3.910930 3.075423 0.000000 15 C 1.507534 2.900739 3.870980 2.495329 0.000000 16 C 3.166822 3.088434 1.393901 3.837524 4.492069 17 C 3.567278 3.638310 1.394848 3.628560 4.912789 18 C 3.672809 4.411996 5.890268 4.293302 2.217677 19 C 4.447714 4.387804 2.448947 4.860650 5.831848 20 C 4.744834 4.797845 2.438519 4.689615 6.168749 21 C 4.829836 2.528382 3.456447 6.032866 5.414225 22 C 3.915456 4.551372 6.182110 4.770534 2.436311 23 C 5.075557 5.073189 2.792473 5.193560 6.529450 24 C 4.941084 5.523955 7.021235 5.352814 3.585984 25 C 5.612398 3.475186 4.082797 6.531276 6.171784 26 C 6.160063 6.703460 8.326696 6.588498 4.722490 27 C 5.226086 5.710759 7.009151 5.442451 4.126582 28 C 7.353979 7.817171 9.424493 7.674118 5.972496 29 C 6.587476 6.981180 8.277664 6.710339 5.511271 30 C 7.538435 7.938870 9.403990 7.727871 6.302865 31 C 8.919144 9.262524 10.705737 9.041878 7.719964 32 H 1.093361 2.820328 2.635210 2.149333 2.110261 33 H 2.842345 1.091643 3.462459 4.184326 2.624644 34 H 2.746505 1.088993 2.863142 4.224703 3.072756 35 H 2.167597 4.191675 3.541388 1.090545 2.755721 36 H 2.171109 4.245498 2.704248 1.092563 3.447527 37 H 2.163668 4.706025 4.018015 1.092473 2.726290 38 H 3.224506 2.424299 2.713569 3.780871 3.754877 39 H 3.755031 3.880068 2.130441 3.634420 4.939115 40 H 5.160530 5.068017 3.424297 5.641057 6.474495 41 H 5.625955 5.705801 3.422495 5.392532 7.024449 42 H 4.988098 2.864153 3.752887 6.272133 5.569415 43 H 4.950300 5.421977 7.181682 5.813773 3.495946 44 H 6.467502 4.458297 4.880771 7.254557 7.021118 45 H 6.338507 6.921094 8.607445 6.861594 4.845906 46 H 4.583227 5.063588 6.148119 4.728161 3.726676 47 H 8.289251 8.742874 10.415743 8.629921 6.866028 48 H 7.054688 7.380701 8.513488 7.064978 6.144483 16 17 18 19 20 16 C 0.000000 17 C 2.370054 0.000000 18 C 6.630662 6.796829 0.000000 19 C 1.383871 2.783056 7.992413 0.000000 20 C 2.756236 1.390722 8.135700 2.424648 0.000000 21 C 3.512678 4.146200 6.839443 4.231987 4.779280 22 C 6.655682 7.280775 1.367527 8.011131 8.550981 23 C 2.364904 2.384065 8.635378 1.385962 1.384970 24 C 7.900707 7.769937 1.475711 9.254220 9.142773 25 C 4.684867 4.171895 7.311823 5.296272 4.834781 26 C 9.124254 9.134466 2.510004 10.489525 10.501707 27 C 8.073992 7.529449 2.484060 9.380445 8.907560 28 C 10.313595 10.123269 3.780470 11.671552 11.503369 29 C 9.392812 8.695013 3.763681 10.681041 10.061466 30 C 10.435243 9.928426 4.269683 11.759948 11.305645 31 C 11.782995 11.147813 5.704834 13.092680 12.514566 32 H 2.751521 3.851446 4.310055 3.981736 4.821685 33 H 4.138258 4.472264 3.620161 5.461261 5.724210 34 H 2.923617 4.159877 4.699441 4.202497 5.157413 35 H 4.563974 3.834196 4.110217 5.585851 4.990227 36 H 3.375091 3.006883 5.356562 4.162123 3.855565 37 H 4.556875 4.632100 4.321617 5.525404 5.585800 38 H 3.997465 2.872104 4.913245 5.045419 4.186488 39 H 3.350832 1.082975 6.587552 3.865996 2.145349 40 H 2.151575 3.865442 8.647513 1.082441 3.409975 41 H 3.839280 2.163304 8.902161 3.399887 1.083115 42 H 3.413953 4.632928 7.091078 4.060339 5.146369 43 H 7.572991 8.317840 2.212375 8.918181 9.575215 44 H 5.569339 4.710922 8.037647 6.064309 5.265009 45 H 9.262112 9.535502 2.740310 10.628000 10.875593 46 H 7.297107 6.558696 2.673349 8.561393 7.928447 47 H 11.252916 11.158251 4.654760 12.618529 12.536068 48 H 9.718179 8.765755 4.630849 10.952558 10.099892 21 22 23 24 25 21 C 0.000000 22 C 6.888223 0.000000 23 C 4.793321 8.844426 0.000000 24 C 7.843502 2.537864 9.783538 0.000000 25 C 2.091331 7.716213 5.337604 8.016027 0.000000 26 C 8.969242 3.031489 11.090762 1.400542 9.219351 27 C 7.912435 3.763493 9.721817 1.400290 7.723157 28 C 9.999778 4.411578 12.189350 2.421706 10.038456 29 C 9.060301 4.946469 10.952192 2.422040 8.678512 30 C 10.041736 5.207866 12.127906 2.794155 9.794160 31 C 11.273776 6.619059 13.399614 4.229329 10.874802 32 H 4.832787 4.221054 4.846783 5.693991 5.970498 33 H 3.238874 3.841755 6.110466 4.618075 3.884565 34 H 2.644490 4.519828 5.146174 5.958086 4.136259 35 H 6.343518 4.880742 5.735045 4.918807 6.513599 36 H 6.019833 5.791754 4.337359 6.413459 6.495752 37 H 6.910577 4.656942 5.955603 5.393428 7.551918 38 H 3.704516 5.656330 5.087203 5.589036 3.184270 39 H 4.595329 7.261770 3.369128 7.389977 4.182126 40 H 4.722708 8.516332 2.161403 9.973841 6.027049 41 H 5.583521 9.420785 2.144271 9.812108 5.308326 42 H 1.080324 6.936115 4.875448 8.214234 3.150688 43 H 7.627270 1.079887 9.814692 2.942648 8.520822 44 H 3.135597 8.553214 5.900958 8.605989 1.080414 45 H 9.184882 2.744477 11.344378 2.162215 9.659760 46 H 7.222594 4.025590 8.807594 2.146610 6.914137 47 H 10.899925 5.074689 13.184840 3.404347 11.001022 48 H 9.327665 5.884764 11.093472 3.405004 8.707951 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385518 2.788427 0.000000 29 C 2.788842 1.385926 2.426288 0.000000 30 C 2.408159 2.407824 1.399915 1.399348 0.000000 31 C 3.719976 3.720237 2.453951 2.454116 1.435174 32 H 6.803772 6.149495 8.073717 7.527964 8.391103 33 H 5.758166 4.829144 6.832915 6.067801 6.966349 34 H 7.024251 6.363406 8.231577 7.673538 8.518270 35 H 6.212560 4.762685 7.163983 5.943263 7.049129 36 H 7.669855 6.423389 8.738992 7.662097 8.736767 37 H 6.492377 5.654828 7.606865 6.901450 7.786432 38 H 6.948536 5.178311 7.790314 6.254747 7.489993 39 H 8.783018 6.971467 9.664066 8.044362 9.336868 40 H 11.151126 10.207638 12.381886 11.535494 12.558984 41 H 11.193851 9.449445 12.122749 10.524725 11.819608 42 H 9.271637 8.449161 10.384345 9.654626 10.558987 43 H 2.929378 4.299317 4.257785 5.299997 5.282788 44 H 9.813079 8.162567 10.524907 8.998827 10.153736 45 H 1.084256 3.402137 2.131734 3.872936 3.385099 46 H 3.392309 1.083458 3.871831 2.146008 3.393273 47 H 2.146722 3.872372 1.083962 3.408261 2.157667 48 H 3.872901 2.147708 3.408233 1.084066 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797791 0.000000 33 H 8.280764 3.311171 0.000000 34 H 9.882590 2.593393 1.778222 0.000000 35 H 8.298477 3.058450 4.284258 4.731338 0.000000 36 H 10.024486 2.492506 4.744050 4.530419 1.775871 37 H 9.105327 2.474292 4.898222 4.856656 1.774413 38 H 8.657047 4.034880 2.572953 3.479150 3.481818 39 H 10.487281 4.307493 4.508492 4.617065 3.520654 40 H 13.918432 4.511650 6.141393 4.677929 6.461238 41 H 12.964968 5.797758 6.571321 6.157184 5.546316 42 H 11.839257 4.756585 3.631928 2.540557 6.742456 43 H 6.622684 5.156359 4.672069 5.294065 5.938845 44 H 11.139216 6.907526 4.774853 5.187927 7.120416 45 H 4.583615 6.828066 6.012665 7.077058 6.644748 46 H 4.597286 5.590139 4.284196 5.828438 3.961272 47 H 2.675857 8.947489 7.747415 9.089556 8.164007 48 H 2.675815 8.060188 6.518598 8.176590 6.188633 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815872 0.000000 39 H 3.153470 4.692192 2.393190 0.000000 40 H 4.969725 6.178751 6.022932 4.948359 0.000000 41 H 4.520788 6.287375 4.733365 2.493884 4.298097 42 H 6.245893 7.042996 4.521942 5.253583 4.319450 43 H 6.830313 5.623537 6.644816 8.319584 9.356118 44 H 7.183493 8.308035 3.708096 4.556651 6.826025 45 H 7.949648 6.654946 7.500387 9.294702 11.201830 46 H 5.632090 5.100589 4.219774 5.944649 9.440896 47 H 9.706844 8.492741 8.836558 10.724886 13.291599 48 H 7.932617 7.349249 6.310202 8.009644 11.864297 41 42 43 44 45 41 H 0.000000 42 H 6.041350 0.000000 43 H 10.463985 7.607201 0.000000 44 H 5.538863 4.166619 9.360808 0.000000 45 H 11.637340 9.365388 2.295179 10.335223 0.000000 46 H 8.426352 7.828580 4.766018 7.323449 4.294960 47 H 13.175749 11.237887 4.714508 11.497741 2.454782 48 H 10.460307 10.015551 6.315925 8.905057 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833806 0.0627142 0.0596581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8977071104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555913027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000010 0.000005 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3124. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2660 3. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001858 -0.000004462 -0.000001213 2 9 0.000000540 -0.000002247 -0.000000593 3 9 0.000000662 0.000001990 0.000000859 4 8 0.000000364 0.000000869 0.000001403 5 7 0.000002889 -0.000001138 0.000002659 6 7 0.000000741 0.000000589 -0.000003523 7 7 -0.000001341 0.000000855 0.000006054 8 7 -0.000001140 0.000000849 0.000006419 9 7 0.000001529 0.000002350 -0.000001204 10 6 -0.000000111 0.000001163 -0.000001688 11 6 -0.000000481 -0.000000453 -0.000001771 12 6 -0.000000080 -0.000001340 0.000003271 13 6 0.000000391 0.000000378 0.000001681 14 6 -0.000000001 0.000001647 -0.000002315 15 6 -0.000000589 -0.000001351 -0.000002206 16 6 -0.000001810 -0.000000932 -0.000001239 17 6 -0.000000192 0.000001656 0.000000753 18 6 0.000000616 -0.000003017 -0.000002169 19 6 0.000002224 -0.000000256 0.000001708 20 6 -0.000000547 0.000003242 0.000000621 21 6 -0.000000391 -0.000001680 0.000003971 22 6 -0.000000693 -0.000002195 -0.000002364 23 6 -0.000002221 0.000001642 -0.000000956 24 6 -0.000000678 -0.000000109 -0.000001583 25 6 0.000000566 0.000000525 0.000003805 26 6 -0.000000120 -0.000002548 -0.000001049 27 6 0.000000013 0.000000301 0.000000045 28 6 0.000002096 -0.000000642 -0.000001843 29 6 -0.000000723 0.000002406 -0.000002104 30 6 0.000000061 0.000000181 -0.000000397 31 6 -0.000002823 0.000000797 0.000000053 32 1 -0.000000153 -0.000000860 -0.000002712 33 1 0.000000117 -0.000001725 0.000001497 34 1 0.000001126 -0.000002770 0.000001242 35 1 -0.000000258 0.000002215 -0.000003242 36 1 -0.000000158 0.000001875 -0.000002917 37 1 -0.000000262 0.000000773 -0.000004204 38 1 -0.000000747 0.000001204 0.000002063 39 1 -0.000000898 0.000003484 0.000000581 40 1 -0.000000239 -0.000001108 -0.000000462 41 1 -0.000000549 0.000004226 0.000000831 42 1 0.000001401 -0.000003504 0.000003564 43 1 0.000000253 -0.000004398 -0.000002058 44 1 -0.000000040 0.000001717 0.000006637 45 1 0.000000632 -0.000002705 -0.000003344 46 1 -0.000000333 0.000001690 -0.000000510 47 1 -0.000000002 -0.000001836 -0.000002334 48 1 -0.000000500 0.000002651 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000002004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002005 RMS 0.000000494 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.41D-10 DEPred=-6.47D-10 R= 8.36D-01 Trust test= 8.36D-01 RLast= 4.24D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00316 0.00364 0.00543 0.00694 Eigenvalues --- 0.00757 0.00924 0.01212 0.01332 0.01498 Eigenvalues --- 0.01673 0.01823 0.01869 0.02087 0.02100 Eigenvalues --- 0.02152 0.02158 0.02185 0.02190 0.02194 Eigenvalues --- 0.02205 0.02211 0.02215 0.02219 0.02240 Eigenvalues --- 0.02247 0.02258 0.02279 0.02289 0.02299 Eigenvalues --- 0.02450 0.02480 0.02513 0.02723 0.03847 Eigenvalues --- 0.04915 0.05101 0.05234 0.05537 0.05613 Eigenvalues --- 0.05686 0.05929 0.06129 0.06508 0.06805 Eigenvalues --- 0.07595 0.08065 0.08467 0.09305 0.12777 Eigenvalues --- 0.14690 0.15480 0.15922 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16016 0.16021 Eigenvalues --- 0.16049 0.16100 0.16210 0.16342 0.17146 Eigenvalues --- 0.17751 0.19164 0.20748 0.22013 0.22225 Eigenvalues --- 0.22778 0.23027 0.23333 0.23863 0.24066 Eigenvalues --- 0.24272 0.24580 0.24735 0.24988 0.25069 Eigenvalues --- 0.25151 0.25217 0.25855 0.26351 0.27306 Eigenvalues --- 0.27658 0.28846 0.29218 0.30608 0.31430 Eigenvalues --- 0.31842 0.33121 0.33539 0.33702 0.34510 Eigenvalues --- 0.34540 0.34593 0.34681 0.34876 0.35112 Eigenvalues --- 0.35464 0.35490 0.35507 0.35569 0.35646 Eigenvalues --- 0.35724 0.35818 0.35992 0.36058 0.36124 Eigenvalues --- 0.36365 0.40304 0.40395 0.41972 0.42652 Eigenvalues --- 0.43196 0.43609 0.44107 0.45575 0.46111 Eigenvalues --- 0.46695 0.46812 0.47590 0.47704 0.47768 Eigenvalues --- 0.48172 0.48887 0.49536 0.49972 0.52400 Eigenvalues --- 0.52803 0.53757 0.55014 0.56387 0.61038 Eigenvalues --- 0.63794 0.65140 1.29206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.96261480D-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: 0.82163 0.17837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24190 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 -0.00000 0.00000 0.00000 2.19208 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 -0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 0.00000 2.64617 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64438 0.00000 -0.00000 0.00000 0.00000 2.64438 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71209 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56203 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87491 -0.00000 0.00000 -0.00001 -0.00000 1.87490 A3 2.09752 0.00000 -0.00000 0.00001 0.00001 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26769 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91082 -0.00000 -0.00000 -0.00000 -0.00000 1.91082 A14 1.92104 0.00000 0.00000 0.00001 0.00001 1.92105 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89798 A20 1.87426 0.00000 0.00000 0.00000 0.00000 1.87426 A21 1.93201 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90052 -0.00000 0.00000 -0.00000 -0.00000 1.90052 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14461 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 0.00000 -0.00000 1.90015 A34 1.89797 0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89214 0.00000 -0.00000 0.00000 -0.00000 1.89214 A36 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0.00000 0.00000 1.92753 A55 2.14146 -0.00000 -0.00000 -0.00001 -0.00001 2.14146 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 -0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 -0.00000 0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 -0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A71 2.07405 -0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 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-3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00493 D121 0.00320 -0.00000 -0.00000 0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.691049D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700896 2.596246 2 9 0 -3.549668 -1.000776 1.766270 3 9 0 -6.991805 -0.957043 -1.399268 4 8 0 -0.814828 0.236755 -1.265399 5 7 0 -2.119571 2.019183 0.700763 6 7 0 1.555878 -1.052541 0.249815 7 7 0 -1.849165 2.725822 -0.421481 8 7 0 -3.659134 3.572191 0.623349 9 7 0 8.633495 0.989705 -1.670666 10 6 0 -1.514225 -0.222263 -0.134410 11 6 0 -0.878658 -1.580672 0.289009 12 6 0 -1.367557 0.817596 1.004265 13 6 0 -2.998779 -0.433051 -0.467701 14 6 0 -0.818999 -2.561798 -0.886275 15 6 0 0.489607 -1.408134 0.897894 16 6 0 -3.943029 -0.806608 0.487184 17 6 0 -3.470928 -0.247079 -1.766967 18 6 0 2.659171 -0.984103 1.074748 19 6 0 -5.286098 -0.988992 0.207904 20 6 0 -4.810063 -0.419424 -2.100320 21 6 0 -3.204220 2.529799 1.300471 22 6 0 2.417774 -1.300082 2.383188 23 6 0 -5.695339 -0.787479 -1.100839 24 6 0 3.954251 -0.573955 0.498319 25 6 0 -2.799510 3.644631 -0.422034 26 6 0 5.152419 -0.726643 1.207262 27 6 0 3.990775 -0.017038 -0.785941 28 6 0 6.357901 -0.324107 0.655502 29 6 0 5.190850 0.387000 -1.349293 30 6 0 6.380028 0.235823 -0.627366 31 6 0 7.626263 0.652462 -1.204455 32 1 0 -1.530049 -1.997448 1.061941 33 1 0 -0.313460 1.081770 1.108062 34 1 0 -1.735784 0.429430 1.952760 35 1 0 -0.160510 -2.178917 -1.666713 36 1 0 -1.815204 -2.714695 -1.308044 37 1 0 -0.436366 -3.526956 -0.546339 38 1 0 -1.012981 1.183504 -1.365895 39 1 0 -2.758190 0.034132 -2.532317 40 1 0 -5.982966 -1.275851 0.984928 41 1 0 -5.163949 -0.272621 -3.113411 42 1 0 -3.613650 2.120721 2.212678 43 1 0 3.102705 -1.306879 3.218041 44 1 0 -2.867040 4.390573 -1.200688 45 1 0 5.152880 -1.174197 2.194837 46 1 0 3.064535 0.097233 -1.336305 47 1 0 7.280864 -0.447125 1.210460 48 1 0 5.210545 0.819857 -2.342996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447629 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599731 4.266362 6.292704 0.000000 5 N 5.073780 3.507226 6.083315 2.957227 0.000000 6 N 2.560108 5.326248 8.705830 3.094899 4.811212 7 N 5.960528 4.643867 6.400493 2.824448 1.353473 8 N 7.159357 4.714900 5.975922 4.773110 2.188169 9 N 9.347972 12.814211 15.748444 9.486938 11.059472 10 C 3.851016 2.891660 5.669537 1.406765 2.467395 11 C 2.834446 3.106907 6.372578 2.392342 3.829930 12 C 3.663072 2.940874 6.368554 2.407127 1.449637 13 C 5.014882 2.369898 4.133599 2.419629 2.855130 14 C 3.920845 4.114528 6.398588 2.824119 5.019518 15 C 1.745010 4.151597 7.839129 3.014472 4.311979 16 C 5.234327 1.352218 3.588365 3.734407 3.369823 17 C 6.251446 3.613589 3.610516 2.746003 3.612728 18 C 2.534319 6.247252 9.963073 4.362963 5.656497 19 C 6.542718 2.333202 2.343813 4.864703 4.395329 20 C 7.400214 4.108173 2.353828 4.133953 4.586024 21 C 5.943035 3.577886 5.813128 4.189384 1.340464 22 C 1.715536 6.006707 10.147158 5.111142 5.868183 23 C 7.497854 3.587438 1.341132 4.989541 4.889707 24 C 3.981577 7.622249 11.115922 5.148986 6.607318 25 C 7.097806 5.189530 6.301248 4.032846 2.089275 26 C 4.705540 8.724331 12.422932 6.530713 7.789604 27 C 4.968969 8.021210 11.039785 4.836126 6.610054 28 C 6.079532 9.992578 13.521736 7.446641 8.795487 29 C 6.287215 9.382393 12.256673 6.008142 7.765887 30 C 6.759386 10.288709 13.447106 7.223090 8.785640 31 C 8.190408 11.681602 14.707697 8.451540 10.023924 32 H 2.775220 2.359723 6.080359 3.304499 4.075698 33 H 3.334292 3.904265 7.419148 2.568800 2.075252 34 H 3.346369 2.317422 6.386248 3.352884 2.059636 35 H 4.388040 4.965861 6.944861 2.534690 5.202586 36 H 4.787522 3.923938 5.467619 3.116670 5.151461 37 H 3.827496 4.628433 7.092653 3.850429 5.928583 38 H 5.212847 4.584355 6.350543 0.972470 2.488769 39 H 6.458633 4.491695 4.493297 2.328690 3.847215 40 H 6.949114 2.570428 2.608406 5.836232 5.085649 41 H 8.353046 5.191088 2.597648 4.752838 5.391524 42 H 5.823252 3.153905 5.825008 4.845591 2.128020 43 H 2.452411 6.815820 11.105902 6.150699 6.683677 44 H 8.043796 6.191565 6.756487 4.633570 3.130131 45 H 4.439172 8.714820 12.667206 7.041133 8.081984 46 H 4.898320 7.387779 10.111648 3.882519 5.892240 47 H 6.780114 10.858908 14.518256 8.493397 9.731939 48 H 7.108276 9.845918 12.367107 6.148686 8.027044 6 7 8 9 10 6 N 0.000000 7 N 5.130398 0.000000 8 N 6.980259 2.254772 0.000000 9 N 7.612600 10.698632 12.768730 0.000000 10 C 3.203517 2.980906 4.424106 10.334659 0.000000 11 C 2.491470 4.471306 5.864710 10.046304 1.558366 12 C 3.551490 2.430231 3.603361 10.354029 1.549000 13 C 4.652257 3.361879 4.203382 11.780542 1.536039 14 C 3.034567 5.407051 6.926121 10.128084 2.553833 15 C 1.297454 4.929523 6.487762 8.869614 2.547014 16 C 5.509520 4.205711 4.390104 12.886118 2.574282 17 C 5.475852 3.643980 4.509530 12.167825 2.548440 18 C 1.379294 6.027216 7.802855 6.864821 4.411314 19 C 6.842399 5.099851 4.860452 14.184475 3.864205 20 C 6.815363 4.634436 4.967495 13.524034 3.842684 21 C 6.049428 2.199936 1.323639 12.301669 3.533952 22 C 2.314179 6.502371 7.985291 7.766083 4.791723 23 C 7.380696 5.253367 5.111329 14.449864 4.328414 24 C 2.458250 6.739005 8.670051 5.389328 5.516181 25 C 6.440824 1.321880 1.355369 11.803445 4.085040 26 C 3.736043 7.974615 9.821628 4.831791 6.818990 27 C 2.841440 6.462276 8.566783 4.832299 5.547219 28 C 4.873872 8.821445 10.748170 3.509342 7.912313 29 C 4.224032 7.476144 9.610357 3.509749 6.841430 30 C 5.069689 8.600121 10.652718 2.595174 7.922883 31 C 6.470820 9.731166 11.799401 1.160001 9.244385 32 H 3.327964 4.961014 5.978816 10.940195 2.140745 33 H 2.964169 2.720441 4.198890 9.368981 2.164735 34 H 3.991403 3.305040 3.917085 10.998412 2.197742 35 H 2.808521 5.334662 7.110555 9.347444 2.830016 36 H 4.068646 5.512384 6.830468 11.091862 2.771322 37 H 3.275000 6.411617 7.883673 10.194445 3.500352 38 H 3.769542 1.992452 4.082284 9.653235 1.934937 39 H 5.247123 3.539372 4.825743 11.464121 2.713512 40 H 7.577891 5.922811 5.388362 15.027503 4.725739 41 H 7.554842 5.217753 5.568701 13.929984 4.711419 42 H 6.375456 3.227747 2.152859 12.897757 3.925045 43 H 3.356744 7.350497 8.732709 7.730679 5.807871 44 H 7.161959 2.101103 2.150413 12.002046 4.923953 45 H 4.091006 8.431126 10.131601 5.633761 7.126139 46 H 2.472611 5.647197 7.818139 5.649922 4.744647 47 H 5.836508 9.802461 11.669753 3.492131 8.900159 48 H 4.856453 7.560716 9.749141 3.492487 7.154467 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526768 2.528179 0.000000 14 C 1.532142 3.910929 3.075420 0.000000 15 C 1.507534 2.900732 3.870978 2.495325 0.000000 16 C 3.166831 3.088441 1.393901 3.837532 4.492079 17 C 3.567264 3.638328 1.394848 3.628535 4.912776 18 C 3.672807 4.411986 5.890263 4.293297 2.217676 19 C 4.447717 4.387814 2.448947 4.860650 5.831854 20 C 4.744822 4.797866 2.438520 4.689591 6.168738 21 C 4.829832 2.528381 3.456461 6.032869 5.414217 22 C 3.915454 4.551343 6.182100 4.770536 2.436309 23 C 5.075554 5.073207 2.792475 5.193548 6.529448 24 C 4.941083 5.523951 7.021230 5.352806 3.585983 25 C 5.612401 3.475190 4.082803 6.531286 6.171785 26 C 6.160068 6.703430 8.326687 6.588514 4.722495 27 C 5.226074 5.710795 7.009152 5.442407 4.126576 28 C 7.353983 7.817150 9.424485 7.674127 5.972500 29 C 6.587465 6.981214 8.277663 6.710296 5.511265 30 C 7.538429 7.938876 9.403983 7.727852 6.302863 31 C 8.919137 9.262532 10.705730 9.041855 7.719960 32 H 1.093360 2.820320 2.635206 2.149333 2.110263 33 H 2.842340 1.091642 3.462463 4.184321 2.624635 34 H 2.746497 1.088993 2.863156 4.224697 3.072743 35 H 2.167598 4.191680 3.541391 1.090545 2.755715 36 H 2.171107 4.245497 2.704242 1.092562 3.447524 37 H 2.163666 4.706020 4.018009 1.092472 2.726287 38 H 3.224503 2.424308 2.713558 3.780866 3.754876 39 H 3.755012 3.880089 2.130442 3.634387 4.939095 40 H 5.160541 5.068027 3.424298 5.641065 6.474509 41 H 5.625938 5.705824 3.422496 5.392500 7.024432 42 H 4.988085 2.864145 3.752899 6.272126 5.569397 43 H 4.950297 5.421941 7.181669 5.813776 3.495943 44 H 6.467506 4.458300 4.880776 7.254571 7.021121 45 H 6.338521 6.921040 8.607435 6.861634 4.845916 46 H 4.583207 5.063658 6.148126 4.728087 3.726665 47 H 8.289258 8.742838 10.415732 8.629943 6.866033 48 H 7.054671 7.380758 8.513490 7.064915 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370053 0.000000 18 C 6.630670 6.796812 0.000000 19 C 1.383869 2.783055 7.992417 0.000000 20 C 2.756236 1.390723 8.135685 2.424648 0.000000 21 C 3.512675 4.146247 6.839431 4.231998 4.779333 22 C 6.655687 7.280756 1.367528 8.011134 8.550967 23 C 2.364904 2.384064 8.635373 1.385963 1.384970 24 C 7.900714 7.769919 1.475712 9.254223 9.142757 25 C 4.684852 4.171937 7.311821 5.296263 4.834823 26 C 9.124258 9.134447 2.510006 10.489527 10.501691 27 C 8.074003 7.529432 2.484059 9.380448 8.907540 28 C 10.313598 10.123249 3.780472 11.671552 11.503350 29 C 9.392822 8.694993 3.763681 10.681042 10.061442 30 C 10.435248 9.928404 4.269683 11.759946 11.305621 31 C 11.782998 11.147791 5.704832 13.092677 12.514540 32 H 2.751531 3.851432 4.310057 3.981741 4.821675 33 H 4.138265 4.472275 3.620148 5.461270 5.724224 34 H 2.923634 4.159899 4.699426 4.202520 5.157442 35 H 4.563985 3.834177 4.110205 5.585854 4.990208 36 H 3.375098 3.006852 5.356555 4.162121 3.855535 37 H 4.556880 4.632073 4.321617 5.525400 5.585772 38 H 3.997453 2.872095 4.913242 5.045405 4.186477 39 H 3.350832 1.082975 6.587528 3.865995 2.145348 40 H 2.151576 3.865441 8.647526 1.082441 3.409974 41 H 3.839280 2.163304 8.902139 3.399889 1.083115 42 H 3.413952 4.632971 7.091057 4.060358 5.146425 43 H 7.572993 8.317820 2.212377 8.918183 9.575199 44 H 5.569323 4.710963 8.037646 6.064297 5.265050 45 H 9.262114 9.535486 2.740314 10.628003 10.875582 46 H 7.297123 6.558681 2.673347 8.561398 7.928427 47 H 11.252917 11.158231 4.654762 12.618528 12.536050 48 H 9.718191 8.765736 4.630848 10.952558 10.099866 21 22 23 24 25 21 C 0.000000 22 C 6.888185 0.000000 23 C 4.793360 8.844422 0.000000 24 C 7.843497 2.537865 9.783531 0.000000 25 C 2.091330 7.716184 5.337622 8.016034 0.000000 26 C 8.969199 3.031488 11.090756 1.400543 9.219317 27 C 7.912487 3.763498 9.721808 1.400290 7.723226 28 C 9.999747 4.411579 12.189341 2.421707 10.038433 29 C 9.060356 4.946475 10.952180 2.422040 8.678584 30 C 10.041748 5.207869 12.127893 2.794155 9.794184 31 C 11.273793 6.619061 13.399598 4.229327 10.874833 32 H 4.832775 4.221057 4.846781 5.693992 5.970492 33 H 3.238875 3.841719 6.110480 4.618069 3.884571 34 H 2.644492 4.519792 5.146204 5.958076 4.136263 35 H 6.343529 4.880737 5.735037 4.918792 6.513621 36 H 6.019837 5.791756 4.337342 6.413449 6.495760 37 H 6.910573 4.656953 5.955586 5.393426 7.551925 38 H 3.704531 5.656315 5.087190 5.589038 3.184290 39 H 4.595385 7.261744 3.369127 7.389952 4.182189 40 H 4.722708 8.516346 2.161402 9.973852 6.027029 41 H 5.583587 9.420764 2.144271 9.812082 5.308385 42 H 1.080324 6.936068 4.875495 8.214221 3.150688 43 H 7.627220 1.079887 9.814687 2.942652 8.520782 44 H 3.135597 8.553186 5.900972 8.605996 1.080414 45 H 9.184803 2.744472 11.344376 2.162216 9.659690 46 H 7.222691 4.025596 8.807585 2.146609 6.914257 47 H 10.899870 5.074689 13.184831 3.404348 11.000974 48 H 9.327756 5.884771 11.093457 3.405004 8.708066 26 27 28 29 30 26 C 0.000000 27 C 2.413672 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453949 2.454116 1.435173 32 H 6.803781 6.149488 8.073724 7.527956 8.391101 33 H 5.758127 4.829189 6.832888 6.067843 6.966355 34 H 7.024216 6.363434 8.231551 7.673565 8.518270 35 H 6.212571 4.762630 7.163985 5.943209 7.049102 36 H 7.669869 6.423344 8.738998 7.662050 8.736745 37 H 6.492410 5.654778 7.606887 6.901402 7.786417 38 H 6.948521 5.178342 7.790304 6.254775 7.490000 39 H 8.782993 6.971441 9.664039 8.044333 9.336838 40 H 11.151137 10.207649 12.381896 11.535503 12.558991 41 H 11.193828 9.449414 12.122722 10.524689 11.819574 42 H 9.271586 8.449202 10.384306 9.654669 10.558991 43 H 2.929375 4.299329 4.257787 5.300011 5.282796 44 H 9.813045 8.162640 10.524885 8.998904 10.153763 45 H 1.084255 3.402138 2.131732 3.872936 3.385097 46 H 3.392309 1.083457 3.871832 2.146007 3.393272 47 H 2.146723 3.872373 1.083961 3.408263 2.157668 48 H 3.872902 2.147708 3.408235 1.084066 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280775 3.311163 0.000000 34 H 9.882594 2.593381 1.778220 0.000000 35 H 8.298446 3.058451 4.284256 4.731337 0.000000 36 H 10.024459 2.492506 4.744044 4.530417 1.775871 37 H 9.105308 2.474289 4.898215 4.856643 1.774414 38 H 8.657055 4.034873 2.572963 3.479158 3.481820 39 H 10.487250 4.307475 4.508505 4.617087 3.520625 40 H 13.918437 4.511663 6.141404 4.677953 6.461248 41 H 12.964930 5.797743 6.571336 6.157214 5.546287 42 H 11.839266 4.756564 3.631921 2.540552 6.742458 43 H 6.622693 5.156361 4.672027 5.294023 5.938842 44 H 11.139250 6.907522 4.774859 5.187931 7.120442 45 H 4.583611 6.828084 6.012598 7.076998 6.644783 46 H 4.597284 5.590123 4.284284 5.828496 3.961179 47 H 2.675856 8.947499 7.747371 9.089516 8.164023 48 H 2.675816 8.060174 6.518667 8.176639 6.188556 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980310 4.815869 0.000000 39 H 3.153430 4.692156 2.393189 0.000000 40 H 4.969731 6.178756 6.022918 4.948358 0.000000 41 H 4.520748 6.287336 4.733355 2.493881 4.298097 42 H 6.245890 7.042980 4.521951 5.253631 4.319459 43 H 6.830317 5.623551 6.644798 8.319557 9.356130 44 H 7.183504 8.308046 3.708116 4.556716 6.826000 45 H 7.949686 6.655012 7.500360 9.294680 11.201842 46 H 5.632016 5.100500 4.219834 5.944624 9.440909 47 H 9.706863 8.492781 8.836539 10.724859 13.291608 48 H 7.932549 7.349174 6.310249 8.009616 11.864306 41 42 43 44 45 41 H 0.000000 42 H 6.041418 0.000000 43 H 10.463964 7.607143 0.000000 44 H 5.538924 4.166621 9.360769 0.000000 45 H 11.637323 9.365300 2.295162 10.335152 0.000000 46 H 8.426319 7.828662 4.766032 7.323575 4.294960 47 H 13.175723 11.237825 4.714507 11.497692 2.454781 48 H 10.460266 10.015629 6.315942 8.905182 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970606967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549449057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001071 -0.000003035 -0.000001857 2 9 0.000000679 -0.000002307 -0.000000336 3 9 0.000000007 0.000002078 0.000000626 4 8 -0.000000362 0.000002233 0.000001189 5 7 0.000000983 -0.000000022 0.000002858 6 7 -0.000000060 -0.000000374 -0.000002190 7 7 -0.000000808 -0.000000426 0.000003622 8 7 -0.000001055 -0.000001290 0.000005550 9 7 0.000000257 0.000002005 -0.000000686 10 6 -0.000000205 0.000000487 -0.000000586 11 6 -0.000000119 -0.000000604 -0.000001942 12 6 0.000000096 -0.000001541 0.000001836 13 6 0.000000354 0.000000748 0.000001380 14 6 -0.000000253 0.000001443 -0.000002571 15 6 -0.000000116 -0.000001678 -0.000002271 16 6 -0.000000422 -0.000000508 -0.000000853 17 6 -0.000000241 0.000002243 0.000000621 18 6 0.000000765 -0.000001020 -0.000001390 19 6 0.000000511 -0.000000184 0.000000338 20 6 -0.000000633 0.000002954 0.000000636 21 6 -0.000000106 -0.000001289 0.000004756 22 6 0.000000268 -0.000003729 -0.000002578 23 6 -0.000000922 0.000001376 0.000000135 24 6 -0.000000205 -0.000000755 -0.000001746 25 6 0.000001899 0.000001094 0.000006060 26 6 -0.000000362 -0.000001987 -0.000001854 27 6 -0.000000116 0.000000442 0.000000084 28 6 0.000001040 -0.000000682 -0.000002433 29 6 -0.000000176 0.000001964 -0.000001173 30 6 -0.000000117 0.000000263 -0.000000407 31 6 -0.000000973 0.000001334 -0.000000777 32 1 -0.000000087 -0.000001424 -0.000002220 33 1 0.000000249 -0.000001540 0.000001404 34 1 0.000000675 -0.000002503 0.000001160 35 1 -0.000000440 0.000002171 -0.000002854 36 1 -0.000000364 0.000001698 -0.000003126 37 1 -0.000000166 0.000000664 -0.000004396 38 1 -0.000000293 0.000001571 0.000001837 39 1 -0.000000797 0.000003455 0.000000657 40 1 0.000000101 -0.000001107 -0.000000325 41 1 -0.000000557 0.000004249 0.000000968 42 1 0.000000849 -0.000003217 0.000003826 43 1 0.000000568 -0.000004534 -0.000002267 44 1 -0.000000183 0.000001566 0.000006638 45 1 0.000000506 -0.000003028 -0.000002785 46 1 -0.000000421 0.000001751 -0.000000492 47 1 0.000000136 -0.000001845 -0.000002286 48 1 -0.000000456 0.000002845 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001872 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 0.000000218 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.09D-10 DEPred=-1.69D-10 R= 6.43D-01 Trust test= 6.43D-01 RLast= 1.54D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00321 0.00365 0.00539 0.00600 Eigenvalues --- 0.00755 0.00926 0.01184 0.01341 0.01503 Eigenvalues --- 0.01657 0.01813 0.01898 0.02088 0.02100 Eigenvalues --- 0.02152 0.02159 0.02175 0.02190 0.02196 Eigenvalues --- 0.02207 0.02214 0.02216 0.02219 0.02247 Eigenvalues --- 0.02253 0.02276 0.02286 0.02300 0.02435 Eigenvalues --- 0.02465 0.02510 0.02690 0.03193 0.03888 Eigenvalues --- 0.04907 0.05076 0.05312 0.05569 0.05610 Eigenvalues --- 0.05684 0.05933 0.06334 0.06544 0.06861 Eigenvalues --- 0.07597 0.08044 0.08467 0.09313 0.12758 Eigenvalues --- 0.14726 0.15185 0.15709 0.15925 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16018 Eigenvalues --- 0.16023 0.16100 0.16113 0.16415 0.17188 Eigenvalues --- 0.17725 0.19286 0.20209 0.21946 0.22210 Eigenvalues --- 0.22743 0.23022 0.23173 0.23768 0.23957 Eigenvalues --- 0.24135 0.24657 0.24761 0.24913 0.25017 Eigenvalues --- 0.25189 0.25413 0.25877 0.26355 0.27474 Eigenvalues --- 0.27908 0.28895 0.29351 0.30379 0.31686 Eigenvalues --- 0.32391 0.32549 0.33850 0.34209 0.34511 Eigenvalues --- 0.34542 0.34625 0.34728 0.34869 0.35151 Eigenvalues --- 0.35364 0.35492 0.35504 0.35578 0.35649 Eigenvalues --- 0.35703 0.35809 0.35998 0.36055 0.36133 Eigenvalues --- 0.36607 0.40304 0.41178 0.41974 0.42615 Eigenvalues --- 0.43138 0.43468 0.44361 0.45771 0.45948 Eigenvalues --- 0.46715 0.46827 0.47346 0.47655 0.47801 Eigenvalues --- 0.47954 0.49124 0.49723 0.50404 0.51880 Eigenvalues --- 0.52892 0.53701 0.54724 0.56319 0.61372 Eigenvalues --- 0.64439 0.65068 1.28362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.35497656D-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= 1.94469213D-03 Quartic linear search produced a step of -0.21249. Iteration 1 RMS(Cart)= 0.00005484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94488 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 -0.00000 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A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 -0.00000 0.00001 0.00000 1.92106 A15 1.94513 0.00000 -0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A20 1.87426 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.256059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700890 2.596258 2 9 0 -3.549673 -1.000739 1.766278 3 9 0 -6.991799 -0.957065 -1.399271 4 8 0 -0.814820 0.236739 -1.265400 5 7 0 -2.119556 2.019192 0.700747 6 7 0 1.555872 -1.052536 0.249822 7 7 0 -1.849154 2.725820 -0.421505 8 7 0 -3.659130 3.572191 0.623314 9 7 0 8.633484 0.989724 -1.670660 10 6 0 -1.514222 -0.222263 -0.134409 11 6 0 -0.878663 -1.580671 0.289026 12 6 0 -1.367547 0.817606 1.004258 13 6 0 -2.998777 -0.433052 -0.467699 14 6 0 -0.819008 -2.561812 -0.886245 15 6 0 0.489603 -1.408133 0.897906 16 6 0 -3.943031 -0.806592 0.487189 17 6 0 -3.470921 -0.247105 -1.766971 18 6 0 2.659167 -0.984102 1.074752 19 6 0 -5.286098 -0.988982 0.207907 20 6 0 -4.810055 -0.419456 -2.100326 21 6 0 -3.204212 2.529808 1.300446 22 6 0 2.417776 -1.300086 2.383192 23 6 0 -5.695335 -0.787494 -1.100842 24 6 0 3.954245 -0.573949 0.498322 25 6 0 -2.799497 3.644630 -0.422063 26 6 0 5.152427 -0.726732 1.207222 27 6 0 3.990753 -0.016935 -0.785895 28 6 0 6.357908 -0.324190 0.655462 29 6 0 5.190825 0.387109 -1.349248 30 6 0 6.380017 0.235838 -0.627364 31 6 0 7.626250 0.652480 -1.204452 32 1 0 -1.530058 -1.997432 1.061962 33 1 0 -0.313448 1.081776 1.108045 34 1 0 -1.735768 0.429450 1.952758 35 1 0 -0.160517 -2.178946 -1.666688 36 1 0 -1.815215 -2.714710 -1.308012 37 1 0 -0.436382 -3.526968 -0.546293 38 1 0 -1.012973 1.183486 -1.365909 39 1 0 -2.758182 0.034091 -2.532324 40 1 0 -5.982970 -1.275827 0.984932 41 1 0 -5.163936 -0.272673 -3.113421 42 1 0 -3.613640 2.120732 2.212655 43 1 0 3.102711 -1.306883 3.218042 44 1 0 -2.867028 4.390565 -1.200726 45 1 0 5.152899 -1.174367 2.194760 46 1 0 3.064502 0.097407 -1.336226 47 1 0 7.280882 -0.447282 1.210384 48 1 0 5.210508 0.820041 -2.342918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755590 4.676627 0.000000 4 O 4.599732 4.266362 6.292707 0.000000 5 N 5.073787 3.507218 6.083333 2.957230 0.000000 6 N 2.560110 5.326247 8.705820 3.094884 4.811197 7 N 5.960536 4.643856 6.400506 2.824452 1.353472 8 N 7.159365 4.714874 5.975927 4.773110 2.188170 9 N 9.347968 12.814204 15.748432 9.486921 11.059442 10 C 3.851021 2.891660 5.669538 1.406764 2.467395 11 C 2.834446 3.106910 6.372571 2.392341 3.829928 12 C 3.663079 2.940872 6.368565 2.407127 1.449637 13 C 5.014887 2.369897 4.133600 2.419630 2.855135 14 C 3.920838 4.114530 6.398574 2.824122 5.019519 15 C 1.745011 4.151601 7.839124 3.014468 4.311977 16 C 5.234335 1.352218 3.588364 3.734409 3.369826 17 C 6.251446 3.613587 3.610516 2.746007 3.612744 18 C 2.534318 6.247254 9.963066 4.362952 5.656488 19 C 6.542724 2.333201 2.343813 4.864705 4.395337 20 C 7.400215 4.108172 2.353828 4.133957 4.586044 21 C 5.943041 3.577863 5.813139 4.189383 1.340465 22 C 1.715536 6.006717 10.147158 5.111138 5.868187 23 C 7.497857 3.587439 1.341131 4.989545 4.889724 24 C 3.981575 7.622247 11.115913 5.148972 6.607301 25 C 7.097814 5.189514 6.301265 4.032850 2.089275 26 C 4.705542 8.724344 12.422926 6.530710 7.789631 27 C 4.968963 8.021190 11.039771 4.836095 6.609977 28 C 6.079533 9.992587 13.521729 7.446636 8.795504 29 C 6.287211 9.382374 12.256657 6.008113 7.765813 30 C 6.759382 10.288702 13.447093 7.223072 8.785612 31 C 8.190404 11.681594 14.707684 8.451522 10.023893 32 H 2.775224 2.359725 6.080350 3.304497 4.075691 33 H 3.334302 3.904266 7.419157 2.568794 2.075252 34 H 3.346370 2.317426 6.386265 3.352883 2.059638 35 H 4.388034 4.965865 6.944848 2.534695 5.202591 36 H 4.787517 3.923940 5.467602 3.116674 5.151462 37 H 3.827482 4.628434 7.092635 3.850431 5.928581 38 H 5.212853 4.584352 6.350546 0.972470 2.488774 39 H 6.458633 4.491694 4.493297 2.328695 3.847235 40 H 6.949124 2.570430 2.608404 5.836234 5.085655 41 H 8.353044 5.191088 2.597650 4.752841 5.391546 42 H 5.823252 3.153874 5.825016 4.845584 2.128018 43 H 2.452411 6.815832 11.105903 6.150697 6.683684 44 H 8.043804 6.191548 6.756501 4.633574 3.130130 45 H 4.439176 8.714844 12.667201 7.041136 8.082048 46 H 4.898312 7.387744 10.111630 3.882469 5.892111 47 H 6.780117 10.858925 14.518251 8.493397 9.731982 48 H 7.108269 9.845888 12.367089 6.148648 8.026936 6 7 8 9 10 6 N 0.000000 7 N 5.130385 0.000000 8 N 6.980246 2.254773 0.000000 9 N 7.612600 10.698603 12.768704 0.000000 10 C 3.203508 2.980905 4.424099 10.334647 0.000000 11 C 2.491470 4.471305 5.864702 10.046305 1.558366 12 C 3.551475 2.430231 3.603361 10.354006 1.549001 13 C 4.652249 3.361880 4.203373 11.780530 1.536039 14 C 3.034571 5.407054 6.926114 10.128096 2.553834 15 C 1.297455 4.929522 6.487759 8.869614 2.547013 16 C 5.509516 4.205708 4.390088 12.886109 2.574284 17 C 5.475840 3.643994 4.509535 12.167813 2.548440 18 C 1.379295 6.027210 7.802851 6.864819 4.411309 19 C 6.842393 5.099853 4.860441 14.184465 3.864206 20 C 6.815351 4.634451 4.967503 13.524022 3.842685 21 C 6.049413 2.199936 1.323639 12.301641 3.533946 22 C 2.314180 6.502379 7.985302 7.766078 4.791725 23 C 7.380687 5.253378 5.111330 14.449853 4.328416 24 C 2.458250 6.738991 8.670039 5.389326 5.516173 25 C 6.440810 1.321879 1.355371 11.803414 4.085038 26 C 3.736037 7.974647 9.821671 4.831789 6.818994 27 C 2.841448 6.462198 8.566703 4.832300 5.547193 28 C 4.873868 8.821467 10.748203 3.509339 7.912314 29 C 4.224037 7.476067 9.610278 3.509751 6.841405 30 C 5.069688 8.600095 10.652695 2.595174 7.922870 31 C 6.470818 9.731137 11.799374 1.160002 9.244371 32 H 3.327966 4.961008 5.978801 10.940197 2.140743 33 H 2.964151 2.720440 4.198895 9.368952 2.164733 34 H 3.991386 3.305041 3.917087 10.998385 2.197744 35 H 2.808523 5.334670 7.110554 9.347457 2.830019 36 H 4.068648 5.512387 6.830459 11.091874 2.771323 37 H 3.275009 6.411618 7.883663 10.194468 3.500352 38 H 3.769529 1.992458 4.082286 9.653215 1.934935 39 H 5.247110 3.539392 4.825755 11.464108 2.713513 40 H 7.577888 5.922811 5.388347 15.027496 4.725742 41 H 7.554827 5.217773 5.568717 13.929968 4.711419 42 H 6.375436 3.227745 2.152861 12.897727 3.925034 43 H 3.356744 7.350507 8.732724 7.730670 5.807874 44 H 7.161946 2.101102 2.150414 12.002014 4.923951 45 H 4.090994 8.431194 10.131688 5.633759 7.126151 46 H 2.472626 5.647059 7.818001 5.649924 4.744604 47 H 5.836502 9.802509 11.669819 3.492125 8.900166 48 H 4.856461 7.560598 9.749017 3.492490 7.154433 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526766 2.528184 0.000000 14 C 1.532141 3.910928 3.075417 0.000000 15 C 1.507533 2.900729 3.870976 2.495322 0.000000 16 C 3.166831 3.088446 1.393901 3.837530 4.492081 17 C 3.567257 3.638338 1.394849 3.628524 4.912770 18 C 3.672806 4.411978 5.890258 4.293295 2.217676 19 C 4.447714 4.387821 2.448947 4.860643 5.831853 20 C 4.744815 4.797877 2.438521 4.689577 6.168732 21 C 4.829823 2.528380 3.456455 6.032861 5.414212 22 C 3.915453 4.551346 6.182101 4.770529 2.436309 23 C 5.075548 5.073218 2.792477 5.193536 6.529445 24 C 4.941083 5.523936 7.021222 5.352810 3.585983 25 C 5.612399 3.475189 4.082803 6.531288 6.171783 26 C 6.160060 6.703449 8.326688 6.588488 4.722490 27 C 5.226083 5.710734 7.009132 5.442451 4.126581 28 C 7.353977 7.817161 9.424484 7.674109 5.972497 29 C 6.587472 6.981158 8.277643 6.710336 5.511269 30 C 7.538429 7.938853 9.403971 7.727861 6.302861 31 C 8.919136 9.262508 10.705717 9.041865 7.719959 32 H 1.093360 2.820315 2.635201 2.149332 2.110265 33 H 2.842338 1.091642 3.462465 4.184318 2.624633 34 H 2.746492 1.088993 2.863165 4.224693 3.072735 35 H 2.167599 4.191682 3.541389 1.090545 2.755713 36 H 2.171106 4.245498 2.704239 1.092562 3.447521 37 H 2.163664 4.706017 4.018005 1.092472 2.726283 38 H 3.224502 2.424310 2.713557 3.780867 3.754875 39 H 3.755005 3.880100 2.130442 3.634376 4.939089 40 H 5.160540 5.068034 3.424299 5.641060 6.474511 41 H 5.625928 5.705836 3.422496 5.392482 7.024423 42 H 4.988069 2.864139 3.752888 6.272110 5.569385 43 H 4.950297 5.421946 7.181673 5.813768 3.495943 44 H 6.467504 4.458299 4.880774 7.254572 7.021119 45 H 6.338505 6.921088 8.607442 6.861579 4.845906 46 H 4.583223 5.063557 6.148095 4.728169 3.726674 47 H 8.289249 8.742869 10.415736 8.629908 6.866028 48 H 7.054683 7.380678 8.513463 7.064977 6.144481 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630669 6.796804 0.000000 19 C 1.383868 2.783054 7.992414 0.000000 20 C 2.756236 1.390723 8.135677 2.424648 0.000000 21 C 3.512665 4.146255 6.839424 4.231994 4.779346 22 C 6.655692 7.280754 1.367527 8.011138 8.550965 23 C 2.364905 2.384065 8.635368 1.385964 1.384970 24 C 7.900711 7.769909 1.475711 9.254217 9.142746 25 C 4.684847 4.171953 7.311815 5.296264 4.834843 26 C 9.124264 9.134441 2.510006 10.489528 10.501683 27 C 8.073985 7.529414 2.484057 9.380431 8.907524 28 C 10.313602 10.123241 3.780472 11.671552 11.503341 29 C 9.392804 8.694974 3.763680 10.681024 10.061425 30 C 10.435239 9.928390 4.269681 11.759936 11.305607 31 C 11.782988 11.147776 5.704830 13.092665 12.514525 32 H 2.751528 3.851423 4.310059 3.981735 4.821666 33 H 4.138270 4.472279 3.620138 5.461276 5.724231 34 H 2.923646 4.159912 4.699413 4.202534 5.157458 35 H 4.563985 3.834168 4.110203 5.585848 4.990196 36 H 3.375094 3.006839 5.356553 4.162112 3.855518 37 H 4.556876 4.632060 4.321618 5.525390 5.585756 38 H 3.997452 2.872099 4.913235 5.045405 4.186481 39 H 3.350832 1.082975 6.587518 3.865994 2.145347 40 H 2.151577 3.865440 8.647527 1.082441 3.409973 41 H 3.839280 2.163303 8.902128 3.399889 1.083116 42 H 3.413936 4.632973 7.091045 4.060351 5.146433 43 H 7.573001 8.317820 2.212377 8.918188 9.575199 44 H 5.569316 4.710977 8.037641 6.064295 5.265068 45 H 9.262127 9.535481 2.740313 10.628010 10.875574 46 H 7.297093 6.558657 2.673345 8.561372 7.928407 47 H 11.252926 11.158225 4.654763 12.618533 12.536042 48 H 9.718165 8.765714 4.630847 10.952534 10.099847 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793368 8.844423 0.000000 24 C 7.843483 2.537863 9.783523 0.000000 25 C 2.091330 7.716192 5.337635 8.016019 0.000000 26 C 8.969234 3.031494 11.090753 1.400543 9.219353 27 C 7.912411 3.763489 9.721793 1.400290 7.723143 28 C 9.999773 4.411583 12.189337 2.421708 10.038459 29 C 9.060281 4.946467 10.952163 2.422040 8.678500 30 C 10.041722 5.207865 12.127882 2.794153 9.794155 31 C 11.273765 6.619056 13.399586 4.229325 10.874801 32 H 4.832760 4.221058 4.846773 5.693995 5.970484 33 H 3.238878 3.841725 6.110488 4.618051 3.884571 34 H 2.644493 4.519790 5.146221 5.958058 4.136264 35 H 6.343527 4.880730 5.735027 4.918796 6.513628 36 H 6.019829 5.791750 4.337328 6.413452 6.495762 37 H 6.910562 4.656942 5.955571 5.393435 7.551924 38 H 3.704532 5.656318 5.087193 5.589025 3.184296 39 H 4.595397 7.261741 3.369126 7.389940 4.182212 40 H 4.722702 8.516353 2.161401 9.973850 6.027026 41 H 5.583605 9.420759 2.144272 9.812069 5.308413 42 H 1.080324 6.936070 4.875499 8.214203 3.150688 43 H 7.627231 1.079887 9.814690 2.942648 8.520793 44 H 3.135597 8.553194 5.900982 8.605982 1.080414 45 H 9.184879 2.744486 11.344375 2.162215 9.659767 46 H 7.222561 4.025582 8.807565 2.146609 6.914113 47 H 10.899925 5.074697 13.184829 3.404349 11.001031 48 H 9.327643 5.884761 11.093437 3.405004 8.707937 26 27 28 29 30 26 C 0.000000 27 C 2.413672 0.000000 28 C 1.385520 2.788429 0.000000 29 C 2.788845 1.385926 2.426292 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719973 3.720234 2.453947 2.454115 1.435172 32 H 6.803777 6.149496 8.073722 7.527964 8.391102 33 H 5.758153 4.829112 6.832903 6.067773 6.966328 34 H 7.024230 6.363374 8.231558 7.673509 8.518244 35 H 6.212541 4.762681 7.163963 5.943254 7.049111 36 H 7.669843 6.423384 8.738979 7.662087 8.736752 37 H 6.492374 5.654844 7.606864 6.901463 7.786435 38 H 6.948532 5.178292 7.790310 6.254727 7.489979 39 H 8.782984 6.971424 9.664029 8.044315 9.336823 40 H 11.151143 10.207635 12.381900 11.535487 12.558984 41 H 11.193814 9.449398 12.122707 10.524671 11.819557 42 H 9.271616 8.449125 10.384328 9.654595 10.558963 43 H 2.929387 4.299314 4.257794 5.299997 5.282790 44 H 9.813082 8.162555 10.524913 8.998817 10.153735 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392310 1.083458 3.871833 2.146008 3.393271 47 H 2.146724 3.872374 1.083961 3.408264 2.157668 48 H 3.872903 2.147709 3.408236 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280745 3.311161 0.000000 34 H 9.882566 2.593374 1.778220 0.000000 35 H 8.298457 3.058451 4.284256 4.731336 0.000000 36 H 10.024468 2.492505 4.744043 4.530416 1.775871 37 H 9.105328 2.474286 4.898211 4.856635 1.774415 38 H 8.657033 4.034870 2.572961 3.479160 3.481825 39 H 10.487234 4.307467 4.508510 4.617099 3.520614 40 H 13.918429 4.511660 6.141412 4.677968 6.461244 41 H 12.964912 5.797732 6.571343 6.157231 5.546270 42 H 11.839236 4.756541 3.631922 2.540548 6.742447 43 H 6.622685 5.156363 4.672036 5.294023 5.938833 44 H 11.139218 6.907514 4.774859 5.187932 7.120449 45 H 4.583610 6.828073 6.012660 7.077042 6.644724 46 H 4.597284 5.590137 4.284155 5.828401 3.961279 47 H 2.675853 8.947494 7.747409 9.089541 8.163984 48 H 2.675816 8.060186 6.518569 8.176561 6.188629 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980311 4.815870 0.000000 39 H 3.153417 4.692144 2.393196 0.000000 40 H 4.969724 6.178748 6.022918 4.948357 0.000000 41 H 4.520728 6.287317 4.733360 2.493879 4.298097 42 H 6.245873 7.042959 4.521948 5.253637 4.319450 43 H 6.830310 5.623537 6.644803 8.319555 9.356140 44 H 7.183505 8.308047 3.708120 4.556738 6.825994 45 H 7.949634 6.654935 7.500388 9.294671 11.201855 46 H 5.632089 5.100614 4.219746 5.944603 9.440884 47 H 9.706829 8.492734 8.836557 10.724850 13.291618 48 H 7.932609 7.349266 6.310179 8.009595 11.864283 41 42 43 44 45 41 H 0.000000 42 H 6.041432 0.000000 43 H 10.463961 7.607149 0.000000 44 H 5.538951 4.166622 9.360780 0.000000 45 H 11.637307 9.365372 2.295198 10.335231 0.000000 46 H 8.426302 7.828536 4.766009 7.323428 4.294959 47 H 13.175708 11.237876 4.714522 11.497751 2.454784 48 H 10.460248 10.015519 6.315924 8.905045 4.956966 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478099 4.303315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833790 0.0627143 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978998732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557840324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1518 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2572 2158. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003960 -0.000002543 2 9 0.000000616 -0.000002313 -0.000000092 3 9 -0.000000467 0.000002074 0.000000439 4 8 -0.000000882 0.000002480 0.000000752 5 7 -0.000000529 -0.000000466 0.000002993 6 7 -0.000000308 -0.000001193 -0.000001343 7 7 0.000000500 0.000000794 0.000004373 8 7 0.000000747 -0.000000821 0.000006143 9 7 -0.000000767 0.000001746 -0.000000342 10 6 -0.000000101 -0.000000007 0.000000263 11 6 -0.000000054 -0.000000281 -0.000001989 12 6 0.000000242 -0.000001709 0.000001119 13 6 0.000000152 0.000000938 0.000000650 14 6 -0.000000296 0.000001188 -0.000002853 15 6 0.000000157 -0.000000583 -0.000002017 16 6 0.000000586 -0.000000260 -0.000000491 17 6 -0.000000252 0.000002500 0.000000618 18 6 0.000000871 -0.000001155 -0.000001274 19 6 -0.000000554 -0.000000180 -0.000000459 20 6 -0.000000513 0.000002811 0.000000641 21 6 0.000000100 -0.000001688 0.000004416 22 6 0.000000476 -0.000003117 -0.000002419 23 6 -0.000000055 0.000001397 0.000000846 24 6 0.000000075 -0.000001110 -0.000001741 25 6 0.000000080 -0.000000224 0.000005051 26 6 -0.000000169 -0.000001594 -0.000002385 27 6 -0.000000185 0.000000683 -0.000000300 28 6 -0.000000015 -0.000000971 -0.000002277 29 6 -0.000000137 0.000001561 -0.000000486 30 6 -0.000000320 0.000000461 -0.000000693 31 6 0.000000638 0.000001746 -0.000001315 32 1 0.000000085 -0.000001676 -0.000001922 33 1 0.000000354 -0.000001496 0.000001456 34 1 0.000000371 -0.000002403 0.000001107 35 1 -0.000000497 0.000002170 -0.000002652 36 1 -0.000000443 0.000001624 -0.000003197 37 1 -0.000000124 0.000000598 -0.000004575 38 1 -0.000000206 0.000001751 0.000001695 39 1 -0.000000587 0.000003504 0.000000754 40 1 0.000000316 -0.000001132 -0.000000186 41 1 -0.000000614 0.000004263 0.000001016 42 1 0.000000500 -0.000002936 0.000003877 43 1 0.000000727 -0.000004381 -0.000002341 44 1 -0.000000221 0.000001701 0.000006704 45 1 0.000000453 -0.000003131 -0.000002367 46 1 -0.000000402 0.000001676 -0.000000530 47 1 0.000000281 -0.000001805 -0.000002152 48 1 -0.000000443 0.000002926 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000919 RMS 0.000000194 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -3.68D-11 DEPred=-5.26D-11 R= 7.01D-01 Trust test= 7.01D-01 RLast= 1.81D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00322 0.00357 0.00545 0.00609 Eigenvalues --- 0.00762 0.00923 0.01205 0.01364 0.01490 Eigenvalues --- 0.01665 0.01824 0.01901 0.02083 0.02100 Eigenvalues --- 0.02152 0.02159 0.02167 0.02190 0.02199 Eigenvalues --- 0.02207 0.02215 0.02216 0.02222 0.02247 Eigenvalues --- 0.02253 0.02276 0.02287 0.02309 0.02441 Eigenvalues --- 0.02465 0.02509 0.02713 0.03048 0.03871 Eigenvalues --- 0.04924 0.05063 0.05321 0.05553 0.05611 Eigenvalues --- 0.05694 0.05949 0.06404 0.06527 0.06888 Eigenvalues --- 0.07625 0.08299 0.08435 0.09312 0.12735 Eigenvalues --- 0.14709 0.15212 0.15606 0.15928 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16021 Eigenvalues --- 0.16025 0.16098 0.16140 0.16436 0.17205 Eigenvalues --- 0.17575 0.19240 0.19961 0.21940 0.22244 Eigenvalues --- 0.22733 0.22974 0.23241 0.23854 0.23990 Eigenvalues --- 0.24152 0.24690 0.24709 0.24941 0.25020 Eigenvalues --- 0.25183 0.25513 0.25857 0.26459 0.27391 Eigenvalues --- 0.27926 0.28839 0.29377 0.30592 0.31713 Eigenvalues --- 0.32454 0.32884 0.34031 0.34511 0.34536 Eigenvalues --- 0.34566 0.34654 0.34696 0.34934 0.35114 Eigenvalues --- 0.35464 0.35495 0.35505 0.35603 0.35679 Eigenvalues --- 0.35700 0.35797 0.36031 0.36079 0.36198 Eigenvalues --- 0.36630 0.40460 0.41770 0.42019 0.42707 Eigenvalues --- 0.43096 0.43417 0.44310 0.45672 0.46226 Eigenvalues --- 0.46637 0.46823 0.47331 0.47661 0.47842 Eigenvalues --- 0.47931 0.49072 0.49793 0.50128 0.51876 Eigenvalues --- 0.52984 0.53617 0.54651 0.56326 0.61565 Eigenvalues --- 0.64671 0.65022 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.57260407D-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: 0.42044 0.57956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 -0.00000 2.19209 R16 2.94488 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 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0.00000 -0.00074 D25 3.13555 -0.00000 0.00000 0.00000 0.00000 3.13555 D26 0.01435 0.00000 0.00000 -0.00000 0.00000 0.01435 D27 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00842 -0.00000 -0.00001 0.00001 -0.00000 -0.00843 D29 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D30 -0.92145 0.00000 0.00000 -0.00000 -0.00000 -0.92145 D31 1.25031 0.00000 0.00000 -0.00000 0.00000 1.25031 D32 -2.98723 0.00000 0.00000 -0.00000 -0.00000 -2.98723 D33 -2.99227 -0.00000 0.00000 -0.00000 -0.00000 -2.99227 D34 -0.82051 -0.00000 0.00000 -0.00000 -0.00000 -0.82051 D35 1.22513 -0.00000 0.00000 -0.00000 -0.00000 1.22513 D36 1.17459 0.00000 0.00000 -0.00000 -0.00000 1.17459 D37 -2.93684 0.00000 0.00000 -0.00000 0.00000 -2.93684 D38 -0.89120 0.00000 0.00000 -0.00000 0.00000 -0.89120 D39 1.23003 -0.00000 -0.00000 0.00000 0.00000 1.23003 D40 -0.85413 -0.00000 -0.00000 0.00001 0.00000 -0.85412 D41 -2.96133 -0.00000 -0.00001 0.00001 0.00000 -2.96133 D42 -2.99835 0.00000 -0.00000 0.00001 0.00000 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-0.00164 D79 0.00287 0.00000 -0.00000 0.00000 0.00000 0.00287 D80 -3.13719 0.00000 -0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D82 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 -0.00000 0.00000 0.00000 -0.00673 D85 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13044 0.00000 0.00001 -0.00000 0.00001 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92618 -0.00000 -0.00005 -0.00000 -0.00005 -2.92622 D90 0.21704 -0.00000 -0.00005 -0.00000 -0.00005 0.21699 D91 0.23008 -0.00000 -0.00005 -0.00000 -0.00005 0.23002 D92 -2.90989 -0.00000 -0.00005 -0.00000 -0.00005 -2.90995 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 -0.00000 -0.00000 0.02399 D103 0.00931 -0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00001 -3.11922 D105 3.13285 -0.00000 -0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 -0.00000 0.00000 0.00000 -0.00617 D107 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13700 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 -0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.796670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700889 2.596251 2 9 0 -3.549671 -1.000748 1.766273 3 9 0 -6.991796 -0.957072 -1.399278 4 8 0 -0.814825 0.236762 -1.265397 5 7 0 -2.119570 2.019191 0.700762 6 7 0 1.555876 -1.052534 0.249818 7 7 0 -1.849170 2.725827 -0.421485 8 7 0 -3.659149 3.572184 0.623341 9 7 0 8.633499 0.989692 -1.670667 10 6 0 -1.514223 -0.222253 -0.134409 11 6 0 -0.878661 -1.580663 0.289016 12 6 0 -1.367553 0.817608 1.004265 13 6 0 -2.998776 -0.433044 -0.467701 14 6 0 -0.819004 -2.561796 -0.886260 15 6 0 0.489605 -1.408127 0.897899 16 6 0 -3.943030 -0.806595 0.487184 17 6 0 -3.470922 -0.247091 -1.766971 18 6 0 2.659171 -0.984100 1.074750 19 6 0 -5.286095 -0.988990 0.207901 20 6 0 -4.810054 -0.419448 -2.100328 21 6 0 -3.204226 2.529799 1.300467 22 6 0 2.417776 -1.300085 2.383189 23 6 0 -5.695333 -0.787497 -1.100846 24 6 0 3.954251 -0.573953 0.498320 25 6 0 -2.799518 3.644631 -0.422038 26 6 0 5.152424 -0.726682 1.207245 27 6 0 3.990769 -0.016996 -0.785921 28 6 0 6.357907 -0.324148 0.655483 29 6 0 5.190843 0.387040 -1.349276 30 6 0 6.380027 0.235821 -0.627368 31 6 0 7.626262 0.652456 -1.204458 32 1 0 -1.530054 -1.997431 1.061950 33 1 0 -0.313455 1.081784 1.108052 34 1 0 -1.735771 0.429444 1.952763 35 1 0 -0.160517 -2.178921 -1.666703 36 1 0 -1.815210 -2.714698 -1.308026 37 1 0 -0.436369 -3.526952 -0.546317 38 1 0 -1.012981 1.183509 -1.365898 39 1 0 -2.758184 0.034115 -2.532323 40 1 0 -5.982966 -1.275843 0.984924 41 1 0 -5.163935 -0.272660 -3.113422 42 1 0 -3.613652 2.120715 2.212673 43 1 0 3.102709 -1.306886 3.218041 44 1 0 -2.867054 4.390571 -1.200695 45 1 0 5.152890 -1.174268 2.194805 46 1 0 3.064524 0.097307 -1.336271 47 1 0 7.280875 -0.447198 1.210425 48 1 0 5.210534 0.819927 -2.342966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599733 4.266361 6.292705 0.000000 5 N 5.073784 3.507212 6.083329 2.957228 0.000000 6 N 2.560109 5.326248 8.705822 3.094896 4.811211 7 N 5.960534 4.643850 6.400502 2.824447 1.353472 8 N 7.159361 4.714868 5.975925 4.773107 2.188169 9 N 9.347971 12.814211 15.748440 9.486936 11.059477 10 C 3.851020 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106909 6.372568 2.392343 3.829927 12 C 3.663076 2.940869 6.368565 2.407125 1.449637 13 C 5.014884 2.369897 4.133600 2.419629 2.855130 14 C 3.920840 4.114529 6.398570 2.824126 5.019518 15 C 1.745011 4.151600 7.839122 3.014472 4.311980 16 C 5.234332 1.352218 3.588365 3.734407 3.369820 17 C 6.251444 3.613587 3.610516 2.746005 3.612740 18 C 2.534318 6.247255 9.963067 4.362962 5.656500 19 C 6.542720 2.333202 2.343813 4.864703 4.395333 20 C 7.400212 4.108172 2.353828 4.133955 4.586041 21 C 5.943037 3.577858 5.813138 4.189381 1.340465 22 C 1.715535 6.006714 10.147156 5.111143 5.868191 23 C 7.497853 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622250 11.115916 5.148984 6.607320 25 C 7.097810 5.189507 6.301259 4.032845 2.089274 26 C 4.705541 8.724338 12.422928 6.530715 7.789625 27 C 4.968965 8.021203 11.039777 4.836116 6.610033 28 C 6.079533 9.992584 13.521731 7.446642 8.795505 29 C 6.287213 9.382387 12.256665 6.008133 7.765868 30 C 6.759384 10.288708 13.447100 7.223086 8.785641 31 C 8.190406 11.681601 14.707691 8.451536 10.023925 32 H 2.775223 2.359724 6.080347 3.304500 4.075690 33 H 3.334304 3.904265 7.419156 2.568792 2.075251 34 H 3.346364 2.317425 6.386267 3.352883 2.059638 35 H 4.388039 4.965862 6.944840 2.534697 5.202589 36 H 4.787517 3.923939 5.467597 3.116682 5.151464 37 H 3.827485 4.628436 7.092634 3.850434 5.928581 38 H 5.212853 4.584351 6.350546 0.972470 2.488772 39 H 6.458632 4.491694 4.493296 2.328694 3.847232 40 H 6.949118 2.570430 2.608405 5.836232 5.085650 41 H 8.353041 5.191087 2.597650 4.752839 5.391544 42 H 5.823247 3.153870 5.825017 4.845584 2.128019 43 H 2.452410 6.815827 11.105901 6.150701 6.683688 44 H 8.043801 6.191541 6.756494 4.633569 3.130129 45 H 4.439175 8.714832 12.667202 7.041137 8.082018 46 H 4.898315 7.387765 10.111639 3.882501 5.892196 47 H 6.780116 10.858918 14.518252 8.493400 9.731968 48 H 7.108273 9.845906 12.367098 6.148673 8.027012 6 7 8 9 10 6 N 0.000000 7 N 5.130399 0.000000 8 N 6.980259 2.254774 0.000000 9 N 7.612601 10.698643 12.768747 0.000000 10 C 3.203515 2.980902 4.424098 10.334658 0.000000 11 C 2.491471 4.471303 5.864701 10.046305 1.558366 12 C 3.551486 2.430230 3.603360 10.354028 1.549000 13 C 4.652253 3.361873 4.203369 11.780540 1.536038 14 C 3.034568 5.407052 6.926112 10.128088 2.553835 15 C 1.297455 4.929525 6.487760 8.869615 2.547015 16 C 5.509518 4.205702 4.390083 12.886118 2.574283 17 C 5.475844 3.643989 4.509532 12.167822 2.548440 18 C 1.379295 6.027223 7.802862 6.864820 4.411315 19 C 6.842395 5.099848 4.860437 14.184474 3.864205 20 C 6.815354 4.634447 4.967502 13.524031 3.842684 21 C 6.049425 2.199937 1.323639 12.301679 3.533945 22 C 2.314179 6.502383 7.985304 7.766082 4.791727 23 C 7.380689 5.253374 5.111328 14.449862 4.328415 24 C 2.458250 6.739012 8.670059 5.389328 5.516181 25 C 6.440824 1.321879 1.355371 11.803459 4.085035 26 C 3.736041 7.974641 9.821661 4.831790 6.818994 27 C 2.841443 6.462258 8.566766 4.832301 5.547210 28 C 4.873871 8.821469 10.748202 3.509339 7.912317 29 C 4.224034 7.476129 9.610344 3.509752 6.841422 30 C 5.069689 8.600128 10.652729 2.595174 7.922880 31 C 6.470819 9.731173 11.799414 1.160002 9.244382 32 H 3.327966 4.961006 5.978799 10.940197 2.140744 33 H 2.964166 2.720437 4.198893 9.368977 2.164733 34 H 3.991393 3.305040 3.917086 10.998403 2.197745 35 H 2.808524 5.334667 7.110551 9.347451 2.830017 36 H 4.068647 5.512388 6.830459 11.091868 2.771327 37 H 3.274998 6.411617 7.883662 10.194446 3.500353 38 H 3.769543 1.992454 4.082284 9.653238 1.934936 39 H 5.247116 3.539387 4.825752 11.464118 2.713513 40 H 7.577888 5.922805 5.388343 15.027503 4.725740 41 H 7.554830 5.217769 5.568716 13.929977 4.711418 42 H 6.375447 3.227746 2.152861 12.897761 3.925034 43 H 3.356744 7.350512 8.732726 7.730677 5.807875 44 H 7.161961 2.101102 2.150413 12.002065 4.923948 45 H 4.091002 8.431165 10.131650 5.633759 7.126147 46 H 2.472616 5.647153 7.818096 5.649925 4.744630 47 H 5.836506 9.802497 11.669799 3.492125 8.900165 48 H 4.856455 7.560685 9.749110 3.492491 7.154454 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166829 3.088444 1.393901 3.837528 4.492079 17 C 3.567256 3.638336 1.394849 3.628523 4.912770 18 C 3.672808 4.411986 5.890262 4.293295 2.217677 19 C 4.447711 4.387820 2.448947 4.860640 5.831851 20 C 4.744812 4.797876 2.438521 4.689574 6.168731 21 C 4.829823 2.528380 3.456452 6.032861 5.414214 22 C 3.915454 4.551348 6.182101 4.770530 2.436310 23 C 5.075546 5.073217 2.792477 5.193532 6.529443 24 C 4.941083 5.523949 7.021228 5.352807 3.585983 25 C 5.612396 3.475187 4.082796 6.531285 6.171785 26 C 6.160066 6.703442 8.326689 6.588502 4.722493 27 C 5.226078 5.710774 7.009145 5.442425 4.126578 28 C 7.353982 7.817160 9.424486 7.674118 5.972499 29 C 6.587468 6.981196 8.277656 6.710311 5.511266 30 C 7.538429 7.938872 9.403979 7.727854 6.302862 31 C 8.919137 9.262529 10.705726 9.041857 7.719960 32 H 1.093360 2.820316 2.635201 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184321 2.624638 34 H 2.746492 1.088993 2.863165 4.224694 3.072735 35 H 2.167598 4.191681 3.541386 1.090545 2.755715 36 H 2.171107 4.245500 2.704242 1.092562 3.447522 37 H 2.163664 4.706018 4.018007 1.092473 2.726281 38 H 3.224505 2.424309 2.713556 3.780872 3.754879 39 H 3.755006 3.880099 2.130443 3.634377 4.939090 40 H 5.160537 5.068032 3.424298 5.641056 6.474508 41 H 5.625926 5.705835 3.422496 5.392479 7.024422 42 H 4.988069 2.864141 3.752887 6.272110 5.569387 43 H 4.950297 5.421948 7.181672 5.813769 3.495943 44 H 6.467502 4.458297 4.880767 7.254570 7.021122 45 H 6.338516 6.921064 8.607439 6.861611 4.845913 46 H 4.583213 5.063620 6.148113 4.728120 3.726667 47 H 8.289255 8.742856 10.415735 8.629927 6.866032 48 H 7.054676 7.380730 8.513479 7.064939 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796808 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512661 4.146254 6.839434 4.231992 4.779346 22 C 6.655691 7.280755 1.367527 8.011136 8.550964 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900714 7.769914 1.475711 9.254220 9.142751 25 C 4.684839 4.171946 7.311827 5.296257 4.834837 26 C 9.124262 9.134444 2.510006 10.489527 10.501686 27 C 8.073997 7.529424 2.484057 9.380441 8.907532 28 C 10.313602 10.123246 3.780473 11.671553 11.503345 29 C 9.392815 8.694985 3.763681 10.681034 10.061434 30 C 10.435246 9.928398 4.269682 11.759942 11.305614 31 C 11.782996 11.147785 5.704831 13.092673 12.514533 32 H 2.751526 3.851422 4.310059 3.981733 4.821663 33 H 4.138268 4.472277 3.620151 5.461275 5.724229 34 H 2.923646 4.159913 4.699417 4.202535 5.157459 35 H 4.563980 3.834163 4.110207 5.585842 4.990188 36 H 3.375093 3.006842 5.356555 4.162109 3.855517 37 H 4.556878 4.632061 4.321611 5.525390 5.585755 38 H 3.997451 2.872099 4.913246 5.045405 4.186482 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413934 4.632974 7.091054 4.060350 5.146434 43 H 7.572998 8.317820 2.212377 8.918185 9.575198 44 H 5.569308 4.710969 8.037655 6.064287 5.265061 45 H 9.262122 9.535484 2.740314 10.628006 10.875577 46 H 7.297111 6.558671 2.673345 8.561387 7.928417 47 H 11.252923 11.158228 4.654763 12.618531 12.536045 48 H 9.718181 8.765727 4.630847 10.952549 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793367 8.844421 0.000000 24 C 7.843501 2.537864 9.783527 0.000000 25 C 2.091330 7.716196 5.337629 8.016041 0.000000 26 C 8.969224 3.031491 11.090754 1.400543 9.219346 27 C 7.912468 3.763494 9.721801 1.400290 7.723208 28 C 9.999771 4.411582 12.189339 2.421708 10.038461 29 C 9.060339 4.946472 10.952172 2.422041 8.678568 30 C 10.041752 5.207868 12.127888 2.794154 9.794192 31 C 11.273799 6.619060 13.399593 4.229327 10.874843 32 H 4.832759 4.221058 4.846770 5.693994 5.970480 33 H 3.238878 3.841732 6.110487 4.618068 3.884568 34 H 2.644493 4.519788 5.146223 5.958066 4.136263 35 H 6.343525 4.880735 5.735019 4.918797 6.513623 36 H 6.019830 5.791750 4.337325 6.413451 6.495761 37 H 6.910563 4.656940 5.955571 5.393423 7.551922 38 H 3.704532 5.656323 5.087194 5.589040 3.184291 39 H 4.595397 7.261743 3.369127 7.389947 4.182205 40 H 4.722698 8.516349 2.161401 9.973851 6.027019 41 H 5.583606 9.420758 2.144272 9.812073 5.308407 42 H 1.080324 6.936070 4.875500 8.214219 3.150689 43 H 7.627232 1.079887 9.814687 2.942651 8.520797 44 H 3.135597 8.553199 5.900975 8.606006 1.080414 45 H 9.184843 2.744479 11.344375 2.162215 9.659734 46 H 7.222647 4.025589 8.807576 2.146609 6.914212 47 H 10.899907 5.074694 13.184830 3.404349 11.001015 48 H 9.327725 5.884767 11.093448 3.405004 8.708034 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527960 8.391102 33 H 5.758145 4.829161 6.832901 6.067819 6.966350 34 H 7.024219 6.363408 8.231553 7.673541 8.518259 35 H 6.212561 4.762654 7.163978 5.943229 7.049107 36 H 7.669858 6.423362 8.738990 7.662067 8.736748 37 H 6.492388 5.654799 7.606870 6.901420 7.786416 38 H 6.948533 5.178330 7.790315 6.254764 7.490000 39 H 8.782989 6.971434 9.664035 8.044326 9.336832 40 H 11.151140 10.207644 12.381899 11.535497 12.558989 41 H 11.193819 9.449404 12.122712 10.524678 11.819563 42 H 9.271605 8.449177 10.384324 9.654649 10.558990 43 H 2.929381 4.299323 4.257793 5.300007 5.282796 44 H 9.813077 8.162624 10.524917 8.998891 10.153775 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280769 3.311164 0.000000 34 H 9.882583 2.593374 1.778220 0.000000 35 H 8.298451 3.058451 4.284257 4.731335 0.000000 36 H 10.024463 2.492503 4.744047 4.530418 1.775871 37 H 9.105307 2.474288 4.898213 4.856636 1.774415 38 H 8.657055 4.034873 2.572958 3.479160 3.481827 39 H 10.487244 4.307468 4.508507 4.617100 3.520611 40 H 13.918435 4.511657 6.141411 4.677968 6.461238 41 H 12.964919 5.797729 6.571341 6.157232 5.546262 42 H 11.839267 4.756540 3.631923 2.540549 6.742446 43 H 6.622692 5.156362 4.672042 5.294020 5.938839 44 H 11.139264 6.907511 4.774856 5.187931 7.120445 45 H 4.583610 6.828082 6.012631 7.077013 6.644762 46 H 4.597284 5.590129 4.284233 5.828455 3.961223 47 H 2.675854 8.947499 7.747394 9.089525 8.164009 48 H 2.675816 8.060179 6.518630 8.176607 6.188587 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815874 0.000000 39 H 3.153423 4.692147 2.393197 0.000000 40 H 4.969720 6.178748 6.022918 4.948357 0.000000 41 H 4.520727 6.287315 4.733360 2.493878 4.298097 42 H 6.245874 7.042960 4.521948 5.253638 4.319447 43 H 6.830310 5.623535 6.644807 8.319557 9.356135 44 H 7.183505 8.308044 3.708116 4.556731 6.825986 45 H 7.949664 6.654974 7.500379 9.294677 11.201849 46 H 5.632049 5.100542 4.219805 5.944616 9.440899 47 H 9.706849 8.492754 8.836554 10.724856 13.291613 48 H 7.932575 7.349205 6.310228 8.009608 11.864297 41 42 43 44 45 41 H 0.000000 42 H 6.041433 0.000000 43 H 10.463960 7.607149 0.000000 44 H 5.538945 4.166622 9.360786 0.000000 45 H 11.637313 9.365334 2.295177 10.335200 0.000000 46 H 8.426309 7.828615 4.766023 7.323531 4.294959 47 H 13.175713 11.237855 4.714515 11.497738 2.454782 48 H 10.460256 10.015595 6.315936 8.905150 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974446393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553288074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2294 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2802 2463. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000003612 -0.000002395 2 9 0.000000446 -0.000002282 -0.000000243 3 9 -0.000000359 0.000002029 0.000000484 4 8 -0.000000316 0.000001758 0.000000707 5 7 0.000000301 -0.000000830 0.000003422 6 7 -0.000000087 -0.000000541 -0.000001517 7 7 -0.000000124 0.000000675 0.000004397 8 7 0.000000437 -0.000000738 0.000005804 9 7 -0.000000566 0.000001868 -0.000000485 10 6 -0.000000123 0.000000108 0.000000209 11 6 -0.000000003 -0.000000350 -0.000001942 12 6 0.000000308 -0.000001497 0.000001495 13 6 0.000000030 0.000000738 0.000000151 14 6 -0.000000275 0.000001190 -0.000003013 15 6 0.000000270 -0.000001103 -0.000001850 16 6 0.000000120 -0.000000541 -0.000000160 17 6 -0.000000285 0.000002445 0.000000706 18 6 0.000000345 -0.000001483 -0.000001749 19 6 -0.000000074 -0.000000172 -0.000000035 20 6 -0.000000588 0.000002835 0.000000715 21 6 0.000000243 -0.000001715 0.000004053 22 6 0.000000469 -0.000003236 -0.000002218 23 6 -0.000000202 0.000001597 0.000000418 24 6 0.000000156 -0.000000906 -0.000001597 25 6 -0.000000033 0.000000539 0.000005359 26 6 0.000000165 -0.000001696 -0.000002163 27 6 -0.000000157 0.000000860 -0.000000753 28 6 0.000000036 -0.000001096 -0.000001898 29 6 -0.000000309 0.000001575 -0.000000541 30 6 -0.000000246 0.000000583 -0.000000943 31 6 0.000000191 0.000001495 -0.000000995 32 1 0.000000175 -0.000001441 -0.000002098 33 1 0.000000347 -0.000001557 0.000001562 34 1 0.000000451 -0.000002482 0.000001099 35 1 -0.000000454 0.000002189 -0.000002732 36 1 -0.000000391 0.000001714 -0.000003108 37 1 -0.000000182 0.000000679 -0.000004514 38 1 -0.000000372 0.000001760 0.000001877 39 1 -0.000000578 0.000003448 0.000000785 40 1 0.000000223 -0.000001157 -0.000000187 41 1 -0.000000677 0.000004257 0.000000971 42 1 0.000000605 -0.000002861 0.000003805 43 1 0.000000719 -0.000004395 -0.000002327 44 1 -0.000000198 0.000001697 0.000006656 45 1 0.000000493 -0.000003125 -0.000002569 46 1 -0.000000329 0.000001676 -0.000000480 47 1 0.000000294 -0.000001856 -0.000002165 48 1 -0.000000493 0.000002957 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006656 RMS 0.000001828 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 0.000000052 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -5.82D-11 DEPred=-4.80D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.08D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00177 0.00324 0.00363 0.00542 0.00588 Eigenvalues --- 0.00759 0.00929 0.01215 0.01355 0.01486 Eigenvalues --- 0.01648 0.01825 0.01903 0.02083 0.02101 Eigenvalues --- 0.02152 0.02159 0.02162 0.02190 0.02198 Eigenvalues --- 0.02208 0.02214 0.02215 0.02222 0.02247 Eigenvalues --- 0.02254 0.02276 0.02287 0.02304 0.02443 Eigenvalues --- 0.02465 0.02509 0.02700 0.03096 0.03876 Eigenvalues --- 0.04924 0.05060 0.05329 0.05560 0.05611 Eigenvalues --- 0.05695 0.05961 0.06438 0.06537 0.06857 Eigenvalues --- 0.07622 0.08304 0.08390 0.09309 0.12692 Eigenvalues --- 0.14710 0.15195 0.15603 0.15928 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16020 Eigenvalues --- 0.16027 0.16090 0.16176 0.16366 0.17195 Eigenvalues --- 0.17527 0.19253 0.19922 0.21940 0.22271 Eigenvalues --- 0.22747 0.23009 0.23302 0.23856 0.24044 Eigenvalues --- 0.24143 0.24697 0.24717 0.24942 0.25018 Eigenvalues --- 0.25180 0.25421 0.25862 0.26493 0.27446 Eigenvalues --- 0.27926 0.28878 0.29359 0.30555 0.31746 Eigenvalues --- 0.32427 0.32864 0.33941 0.34462 0.34513 Eigenvalues --- 0.34537 0.34640 0.34670 0.34909 0.35089 Eigenvalues --- 0.35454 0.35494 0.35502 0.35595 0.35671 Eigenvalues --- 0.35713 0.35766 0.36014 0.36083 0.36194 Eigenvalues --- 0.36518 0.40552 0.41500 0.41983 0.42719 Eigenvalues --- 0.43069 0.43441 0.44410 0.45664 0.46241 Eigenvalues --- 0.46569 0.46816 0.47454 0.47665 0.47854 Eigenvalues --- 0.47908 0.49003 0.49680 0.49932 0.51899 Eigenvalues --- 0.52885 0.53608 0.54713 0.56362 0.61410 Eigenvalues --- 0.64703 0.65235 1.28957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.65181572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77382752D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 0.00000 0.00000 -0.00000 -0.00000 2.26769 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90052 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 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0.00000 0.00000 0.00000 -0.00493 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.310984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700895 2.596250 2 9 0 -3.549669 -1.000738 1.766276 3 9 0 -6.991796 -0.957074 -1.399273 4 8 0 -0.814827 0.236761 -1.265400 5 7 0 -2.119569 2.019194 0.700759 6 7 0 1.555876 -1.052532 0.249819 7 7 0 -1.849173 2.725828 -0.421489 8 7 0 -3.659153 3.572182 0.623337 9 7 0 8.633500 0.989694 -1.670662 10 6 0 -1.514223 -0.222252 -0.134410 11 6 0 -0.878660 -1.580662 0.289015 12 6 0 -1.367550 0.817611 1.004261 13 6 0 -2.998776 -0.433043 -0.467700 14 6 0 -0.819002 -2.561795 -0.886261 15 6 0 0.489605 -1.408126 0.897899 16 6 0 -3.943029 -0.806590 0.487187 17 6 0 -3.470922 -0.247095 -1.766970 18 6 0 2.659171 -0.984101 1.074750 19 6 0 -5.286095 -0.988986 0.207906 20 6 0 -4.810055 -0.419452 -2.100326 21 6 0 -3.204226 2.529799 1.300464 22 6 0 2.417777 -1.300090 2.383189 23 6 0 -5.695333 -0.787498 -1.100843 24 6 0 3.954251 -0.573954 0.498321 25 6 0 -2.799525 3.644629 -0.422044 26 6 0 5.152426 -0.726691 1.207243 27 6 0 3.990769 -0.016988 -0.785916 28 6 0 6.357909 -0.324156 0.655481 29 6 0 5.190843 0.387050 -1.349270 30 6 0 6.380028 0.235822 -0.627365 31 6 0 7.626264 0.652457 -1.204455 32 1 0 -1.530055 -1.997430 1.061949 33 1 0 -0.313452 1.081788 1.108044 34 1 0 -1.735765 0.429449 1.952762 35 1 0 -0.160517 -2.178919 -1.666704 36 1 0 -1.815209 -2.714700 -1.308026 37 1 0 -0.436366 -3.526950 -0.546318 38 1 0 -1.012987 1.183507 -1.365905 39 1 0 -2.758185 0.034109 -2.532324 40 1 0 -5.982965 -1.275836 0.984930 41 1 0 -5.163936 -0.272668 -3.113421 42 1 0 -3.613649 2.120716 2.212672 43 1 0 3.102709 -1.306894 3.218040 44 1 0 -2.867064 4.390567 -1.200702 45 1 0 5.152891 -1.174285 2.194800 46 1 0 3.064523 0.097322 -1.336263 47 1 0 7.280877 -0.447214 1.210421 48 1 0 5.210533 0.819944 -2.342956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599738 4.266360 6.292704 0.000000 5 N 5.073791 3.507207 6.083330 2.957228 0.000000 6 N 2.560109 5.326248 8.705821 3.094898 4.811210 7 N 5.960543 4.643845 6.400500 2.824449 1.353472 8 N 7.159367 4.714859 5.975920 4.773107 2.188169 9 N 9.347971 12.814210 15.748443 9.486939 11.059476 10 C 3.851023 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106911 6.372567 2.392343 3.829928 12 C 3.663082 2.940868 6.368566 2.407125 1.449637 13 C 5.014885 2.369897 4.133600 2.419628 2.855130 14 C 3.920838 4.114534 6.398570 2.824125 5.019518 15 C 1.745011 4.151599 7.839121 3.014474 4.311980 16 C 5.234332 1.352218 3.588364 3.734407 3.369818 17 C 6.251444 3.613587 3.610516 2.746003 3.612742 18 C 2.534318 6.247254 9.963067 4.362966 5.656502 19 C 6.542719 2.333202 2.343813 4.864702 4.395331 20 C 7.400211 4.108172 2.353828 4.133953 4.586043 21 C 5.943043 3.577849 5.813136 4.189381 1.340465 22 C 1.715535 6.006713 10.147154 5.111148 5.868196 23 C 7.497852 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622248 11.115917 5.148988 6.607321 25 C 7.097819 5.189499 6.301253 4.032845 2.089274 26 C 4.705541 8.724338 12.422927 6.530720 7.789629 27 C 4.968965 8.021200 11.039778 4.836118 6.610028 28 C 6.079533 9.992583 13.521732 7.446647 8.795509 29 C 6.287213 9.382384 12.256666 6.008135 7.765864 30 C 6.759384 10.288706 13.447101 7.223089 8.785640 31 C 8.190407 11.681599 14.707693 8.451540 10.023924 32 H 2.775223 2.359727 6.080344 3.304500 4.075691 33 H 3.334314 3.904265 7.419156 2.568790 2.075252 34 H 3.346368 2.317425 6.386270 3.352883 2.059637 35 H 4.388037 4.965865 6.944840 2.534695 5.202588 36 H 4.787515 3.923946 5.467598 3.116681 5.151466 37 H 3.827479 4.628444 7.092635 3.850433 5.928582 38 H 5.212862 4.584347 6.350541 0.972470 2.488774 39 H 6.458633 4.491694 4.493296 2.328692 3.847235 40 H 6.949117 2.570431 2.608404 5.836231 5.085647 41 H 8.353040 5.191087 2.597650 4.752837 5.391546 42 H 5.823250 3.153861 5.825016 4.845583 2.128019 43 H 2.452410 6.815826 11.105899 6.150707 6.683693 44 H 8.043811 6.191533 6.756487 4.633570 3.130130 45 H 4.439175 8.714832 12.667201 7.041142 8.082026 46 H 4.898315 7.387761 10.111641 3.882501 5.892186 47 H 6.780116 10.858917 14.518253 8.493405 9.731973 48 H 7.108272 9.845903 12.367101 6.148674 8.027004 6 7 8 9 10 6 N 0.000000 7 N 5.130402 0.000000 8 N 6.980259 2.254773 0.000000 9 N 7.612601 10.698646 12.768750 0.000000 10 C 3.203515 2.980903 4.424097 10.334659 0.000000 11 C 2.491470 4.471305 5.864700 10.046306 1.558366 12 C 3.551484 2.430230 3.603360 10.354025 1.549000 13 C 4.652253 3.361873 4.203365 11.780541 1.536038 14 C 3.034567 5.407053 6.926111 10.128088 2.553835 15 C 1.297455 4.929528 6.487761 8.869615 2.547015 16 C 5.509518 4.205699 4.390076 12.886118 2.574283 17 C 5.475844 3.643989 4.509531 12.167825 2.548439 18 C 1.379295 6.027228 7.802865 6.864821 4.411316 19 C 6.842394 5.099844 4.860430 14.184474 3.864204 20 C 6.815354 4.634448 4.967500 13.524034 3.842684 21 C 6.049424 2.199936 1.323639 12.301678 3.533944 22 C 2.314179 6.502391 7.985310 7.766082 4.791729 23 C 7.380689 5.253373 5.111324 14.449864 4.328415 24 C 2.458250 6.739017 8.670063 5.389328 5.516181 25 C 6.440826 1.321879 1.355371 11.803465 4.085034 26 C 3.736041 7.974650 9.821668 4.831790 6.818995 27 C 2.841444 6.462257 8.566763 4.832301 5.547209 28 C 4.873870 8.821477 10.748209 3.509339 7.912318 29 C 4.224034 7.476128 9.610342 3.509752 6.841421 30 C 5.069689 8.600131 10.652732 2.595174 7.922880 31 C 6.470819 9.731177 11.799417 1.160002 9.244383 32 H 3.327966 4.961008 5.978797 10.940197 2.140744 33 H 2.964163 2.720438 4.198895 9.368972 2.164732 34 H 3.991389 3.305040 3.917086 10.998397 2.197745 35 H 2.808525 5.334666 7.110549 9.347452 2.830016 36 H 4.068648 5.512390 6.830459 11.091869 2.771328 37 H 3.274997 6.411618 7.883662 10.194444 3.500353 38 H 3.769548 1.992456 4.082284 9.653246 1.934936 39 H 5.247116 3.539389 4.825754 11.464122 2.713513 40 H 7.577888 5.922801 5.388333 15.027503 4.725740 41 H 7.554829 5.217771 5.568717 13.929981 4.711417 42 H 6.375444 3.227746 2.152861 12.897758 3.925033 43 H 3.356744 7.350521 8.732734 7.730677 5.807877 44 H 7.161965 2.101102 2.150413 12.002074 4.923947 45 H 4.091001 8.431177 10.131661 5.633759 7.126149 46 H 2.472617 5.647146 7.818088 5.649925 4.744628 47 H 5.836506 9.802507 11.669810 3.492125 8.900167 48 H 4.856456 7.560680 9.749104 3.492492 7.154453 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075418 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837531 4.492079 17 C 3.567254 3.638337 1.394849 3.628521 4.912769 18 C 3.672808 4.411986 5.890262 4.293294 2.217677 19 C 4.447711 4.387820 2.448947 4.860642 5.831850 20 C 4.744810 4.797877 2.438521 4.689572 6.168730 21 C 4.829821 2.528380 3.456450 6.032859 5.414213 22 C 3.915454 4.551351 6.182102 4.770528 2.436309 23 C 5.075544 5.073218 2.792477 5.193532 6.529441 24 C 4.941083 5.523947 7.021228 5.352806 3.585983 25 C 5.612396 3.475188 4.082792 6.531284 6.171787 26 C 6.160065 6.703443 8.326689 6.588499 4.722493 27 C 5.226078 5.710768 7.009144 5.442427 4.126578 28 C 7.353981 7.817160 9.424487 7.674116 5.972499 29 C 6.587468 6.981190 8.277656 6.710313 5.511267 30 C 7.538429 7.938869 9.403980 7.727854 6.302862 31 C 8.919137 9.262526 10.705727 9.041857 7.719960 32 H 1.093361 2.820318 2.635200 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184320 2.624639 34 H 2.746493 1.088993 2.863167 4.224695 3.072733 35 H 2.167598 4.191680 3.541386 1.090545 2.755716 36 H 2.171107 4.245502 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224505 2.424311 2.713552 3.780870 3.754884 39 H 3.755004 3.880100 2.130443 3.634373 4.939090 40 H 5.160537 5.068032 3.424298 5.641060 6.474507 41 H 5.625923 5.705836 3.422496 5.392475 7.024420 42 H 4.988067 2.864140 3.752885 6.272108 5.569385 43 H 4.950297 5.421951 7.181673 5.813767 3.495943 44 H 6.467502 4.458298 4.880763 7.254569 7.021124 45 H 6.338515 6.921068 8.607440 6.861606 4.845913 46 H 4.583214 5.063610 6.148112 4.728126 3.726668 47 H 8.289254 8.742858 10.415736 8.629923 6.866032 48 H 7.054676 7.380721 8.513479 7.064943 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796808 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512655 4.146254 6.839435 4.231986 4.779345 22 C 6.655690 7.280755 1.367527 8.011134 8.550964 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900713 7.769915 1.475711 9.254220 9.142751 25 C 4.684832 4.171944 7.311833 5.296249 4.834834 26 C 9.124262 9.134445 2.510006 10.489527 10.501687 27 C 8.073996 7.529426 2.484057 9.380440 8.907534 28 C 10.313602 10.123247 3.780473 11.671553 11.503346 29 C 9.392815 8.694986 3.763681 10.681034 10.061436 30 C 10.435245 9.928400 4.269682 11.759942 11.305616 31 C 11.782996 11.147787 5.704832 13.092673 12.514536 32 H 2.751526 3.851419 4.310059 3.981732 4.821660 33 H 4.138268 4.472276 3.620151 5.461275 5.724229 34 H 2.923648 4.159915 4.699414 4.202538 5.157462 35 H 4.563982 3.834160 4.110207 5.585844 4.990186 36 H 3.375098 3.006841 5.356554 4.162113 3.855516 37 H 4.556882 4.632060 4.321607 5.525395 5.585754 38 H 3.997447 2.872094 4.913255 5.045400 4.186476 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413929 4.632974 7.091053 4.060346 5.146435 43 H 7.572997 8.317820 2.212377 8.918184 9.575198 44 H 5.569301 4.710967 8.037663 6.064279 5.265057 45 H 9.262122 9.535484 2.740314 10.628006 10.875577 46 H 7.297110 6.558672 2.673345 8.561386 7.928419 47 H 11.252923 11.158230 4.654763 12.618531 12.536046 48 H 9.718180 8.765729 4.630847 10.952549 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888197 0.000000 23 C 4.793364 8.844421 0.000000 24 C 7.843502 2.537864 9.783527 0.000000 25 C 2.091330 7.716204 5.337623 8.016047 0.000000 26 C 8.969228 3.031491 11.090754 1.400543 9.219356 27 C 7.912463 3.763493 9.721802 1.400290 7.723208 28 C 9.999775 4.411582 12.189340 2.421708 10.038472 29 C 9.060334 4.946472 10.952174 2.422041 8.678568 30 C 10.041752 5.207868 12.127889 2.794155 9.794198 31 C 11.273799 6.619060 13.399595 4.229327 10.874848 32 H 4.832758 4.221058 4.846767 5.693994 5.970479 33 H 3.238879 3.841737 6.110487 4.618066 3.884570 34 H 2.644493 4.519788 5.146226 5.958062 4.136263 35 H 6.343523 4.880735 5.735019 4.918797 6.513621 36 H 6.019831 5.791749 4.337326 6.413451 6.495760 37 H 6.910562 4.656935 5.955572 5.393419 7.551921 38 H 3.704532 5.656332 5.087188 5.589048 3.184291 39 H 4.595398 7.261744 3.369127 7.389949 4.182206 40 H 4.722691 8.516348 2.161401 9.973851 6.027010 41 H 5.583607 9.420758 2.144272 9.812074 5.308406 42 H 1.080324 6.936071 4.875499 8.214217 3.150689 43 H 7.627238 1.079887 9.814686 2.942651 8.520808 44 H 3.135597 8.553209 5.900969 8.606015 1.080414 45 H 9.184851 2.744480 11.344374 2.162215 9.659748 46 H 7.222638 4.025589 8.807577 2.146609 6.914206 47 H 10.899913 5.074694 13.184831 3.404348 11.001028 48 H 9.327716 5.884767 11.093450 3.405004 8.708029 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149492 8.073724 7.527960 8.391102 33 H 5.758147 4.829152 6.832902 6.067810 6.966346 34 H 7.024217 6.363400 8.231550 7.673533 8.518253 35 H 6.212559 4.762658 7.163977 5.943233 7.049108 36 H 7.669855 6.423365 8.738988 7.662070 8.736749 37 H 6.492381 5.654800 7.606864 6.901420 7.786414 38 H 6.948544 5.178335 7.790325 6.254768 7.490008 39 H 8.782991 6.971437 9.664038 8.044329 9.336835 40 H 11.151140 10.207643 12.381898 11.535496 12.558989 41 H 11.193819 9.449406 12.122714 10.524681 11.819566 42 H 9.271606 8.449171 10.384325 9.654642 10.558987 43 H 2.929382 4.299323 4.257793 5.300007 5.282796 44 H 9.813090 8.162626 10.524930 8.998894 10.153784 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280764 3.311167 0.000000 34 H 9.882577 2.593378 1.778220 0.000000 35 H 8.298453 3.058451 4.284254 4.731335 0.000000 36 H 10.024464 2.492503 4.744047 4.530422 1.775871 37 H 9.105305 2.474289 4.898212 4.856638 1.774414 38 H 8.657062 4.034873 2.572959 3.479161 3.481824 39 H 10.487248 4.307465 4.508507 4.617102 3.520606 40 H 13.918435 4.511657 6.141411 4.677971 6.461241 41 H 12.964923 5.797725 6.571341 6.157235 5.546259 42 H 11.839264 4.756538 3.631924 2.540548 6.742443 43 H 6.622693 5.156362 4.672049 5.294020 5.938838 44 H 11.139273 6.907510 4.774857 5.187931 7.120443 45 H 4.583611 6.828080 6.012637 7.077014 6.644758 46 H 4.597285 5.590130 4.284218 5.828444 3.961230 47 H 2.675854 8.947498 7.747397 9.089523 8.164006 48 H 2.675816 8.060180 6.518618 8.176597 6.188592 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815872 0.000000 39 H 3.153420 4.692143 2.393192 0.000000 40 H 4.969726 6.178754 6.022913 4.948357 0.000000 41 H 4.520724 6.287312 4.733354 2.493877 4.298097 42 H 6.245874 7.042960 4.521948 5.253640 4.319441 43 H 6.830308 5.623530 6.644818 8.319559 9.356133 44 H 7.183504 8.308044 3.708116 4.556731 6.825976 45 H 7.949660 6.654964 7.500390 9.294678 11.201848 46 H 5.632055 5.100547 4.219806 5.944618 9.440898 47 H 9.706845 8.492746 8.836565 10.724858 13.291613 48 H 7.932581 7.349208 6.310230 8.009611 11.864296 41 42 43 44 45 41 H 0.000000 42 H 6.041436 0.000000 43 H 10.463960 7.607151 0.000000 44 H 5.538942 4.166622 9.360798 0.000000 45 H 11.637313 9.365339 2.295180 10.335216 0.000000 46 H 8.426311 7.828604 4.766022 7.323527 4.294959 47 H 13.175714 11.237859 4.714516 11.497754 2.454782 48 H 10.460260 10.015585 6.315936 8.905148 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974318150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553159735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2294 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 815 242. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000498 -0.000003353 -0.000002291 2 9 0.000000408 -0.000002326 -0.000000310 3 9 -0.000000390 0.000002030 0.000000453 4 8 -0.000000182 0.000001818 0.000000672 5 7 0.000000179 -0.000000831 0.000003325 6 7 -0.000000049 -0.000000411 -0.000001562 7 7 -0.000000108 0.000000462 0.000004012 8 7 0.000000269 -0.000000996 0.000005668 9 7 -0.000000513 0.000001879 -0.000000526 10 6 -0.000000192 0.000000146 0.000000162 11 6 0.000000006 -0.000000328 -0.000001850 12 6 0.000000301 -0.000001437 0.000001487 13 6 -0.000000113 0.000000666 0.000000299 14 6 -0.000000286 0.000001169 -0.000003075 15 6 0.000000328 -0.000001403 -0.000001936 16 6 0.000000194 -0.000000509 -0.000000142 17 6 -0.000000434 0.000002419 0.000000571 18 6 0.000000344 -0.000001474 -0.000001754 19 6 -0.000000097 -0.000000203 -0.000000053 20 6 -0.000000494 0.000002920 0.000000686 21 6 0.000000337 -0.000001649 0.000004299 22 6 0.000000537 -0.000003361 -0.000002246 23 6 -0.000000191 0.000001586 0.000000490 24 6 0.000000093 -0.000000796 -0.000001566 25 6 0.000000248 0.000000800 0.000005708 26 6 0.000000215 -0.000001742 -0.000002119 27 6 -0.000000174 0.000000862 -0.000000787 28 6 0.000000064 -0.000001065 -0.000001728 29 6 -0.000000367 0.000001528 -0.000000605 30 6 -0.000000236 0.000000574 -0.000000992 31 6 0.000000107 0.000001478 -0.000000934 32 1 0.000000186 -0.000001404 -0.000002129 33 1 0.000000321 -0.000001490 0.000001595 34 1 0.000000460 -0.000002575 0.000001124 35 1 -0.000000451 0.000002182 -0.000002724 36 1 -0.000000386 0.000001746 -0.000003082 37 1 -0.000000209 0.000000699 -0.000004482 38 1 -0.000000262 0.000001805 0.000001923 39 1 -0.000000605 0.000003430 0.000000813 40 1 0.000000228 -0.000001185 -0.000000170 41 1 -0.000000718 0.000004277 0.000000969 42 1 0.000000565 -0.000002865 0.000003789 43 1 0.000000726 -0.000004380 -0.000002343 44 1 -0.000000161 0.000001664 0.000006640 45 1 0.000000489 -0.000003054 -0.000002587 46 1 -0.000000291 0.000001603 -0.000000506 47 1 0.000000298 -0.000001795 -0.000002139 48 1 -0.000000493 0.000002890 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006640 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000101 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= 4.18D-11 DEPred=-3.31D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 2.44D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00192 0.00325 0.00334 0.00528 0.00660 Eigenvalues --- 0.00802 0.00917 0.01215 0.01408 0.01491 Eigenvalues --- 0.01647 0.01823 0.01899 0.02079 0.02101 Eigenvalues --- 0.02152 0.02156 0.02165 0.02195 0.02199 Eigenvalues --- 0.02208 0.02214 0.02218 0.02226 0.02249 Eigenvalues --- 0.02255 0.02278 0.02287 0.02303 0.02446 Eigenvalues --- 0.02466 0.02508 0.02713 0.03035 0.03877 Eigenvalues --- 0.04924 0.05039 0.05281 0.05547 0.05611 Eigenvalues --- 0.05691 0.05930 0.06415 0.06506 0.06904 Eigenvalues --- 0.07617 0.08360 0.08376 0.09302 0.12664 Eigenvalues --- 0.14682 0.15230 0.15569 0.15926 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16023 Eigenvalues --- 0.16030 0.16083 0.16185 0.16371 0.17222 Eigenvalues --- 0.17583 0.19140 0.19575 0.21945 0.22220 Eigenvalues --- 0.22714 0.22922 0.23291 0.23862 0.24005 Eigenvalues --- 0.24213 0.24668 0.24716 0.24992 0.25012 Eigenvalues --- 0.25177 0.25409 0.25851 0.26558 0.27335 Eigenvalues --- 0.27920 0.28859 0.29366 0.30649 0.31771 Eigenvalues --- 0.32439 0.32820 0.33699 0.34503 0.34519 Eigenvalues --- 0.34540 0.34608 0.34690 0.34873 0.35062 Eigenvalues --- 0.35456 0.35490 0.35507 0.35583 0.35653 Eigenvalues --- 0.35727 0.35751 0.36018 0.36097 0.36194 Eigenvalues --- 0.36411 0.40513 0.41578 0.41996 0.42725 Eigenvalues --- 0.43062 0.43472 0.44208 0.45578 0.46285 Eigenvalues --- 0.46523 0.46815 0.47498 0.47652 0.47838 Eigenvalues --- 0.47924 0.48831 0.49574 0.49886 0.51993 Eigenvalues --- 0.52852 0.53619 0.54688 0.56370 0.61319 Eigenvalues --- 0.64905 0.65366 1.29203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.60234372D-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= 1.91704080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012467 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 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04894 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00001 -0.00001 1.92497 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94514 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92598 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92586 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 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-0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000793 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-1.424896D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700835 2.596255 2 9 0 -3.549700 -1.000775 1.766241 3 9 0 -6.991763 -0.957074 -1.399375 4 8 0 -0.814808 0.236828 -1.265349 5 7 0 -2.119602 2.019186 0.700852 6 7 0 1.555885 -1.052529 0.249811 7 7 0 -1.849208 2.725864 -0.421368 8 7 0 -3.659235 3.572129 0.623451 9 7 0 8.633524 0.989561 -1.670743 10 6 0 -1.514222 -0.222225 -0.134388 11 6 0 -0.878654 -1.580641 0.289010 12 6 0 -1.367572 0.817603 1.004320 13 6 0 -2.998768 -0.433020 -0.467710 14 6 0 -0.818987 -2.561753 -0.886284 15 6 0 0.489611 -1.408107 0.897895 16 6 0 -3.943037 -0.806601 0.487149 17 6 0 -3.470890 -0.247048 -1.766985 18 6 0 2.659176 -0.984077 1.074746 19 6 0 -5.286093 -0.989005 0.207836 20 6 0 -4.810015 -0.419410 -2.100373 21 6 0 -3.204290 2.529738 1.300551 22 6 0 2.417773 -1.300029 2.383192 23 6 0 -5.695309 -0.787490 -1.100917 24 6 0 3.954260 -0.573952 0.498309 25 6 0 -2.799587 3.644637 -0.421911 26 6 0 5.152413 -0.726507 1.207307 27 6 0 3.990805 -0.017201 -0.786021 28 6 0 6.357900 -0.324004 0.655529 29 6 0 5.190882 0.386801 -1.349394 30 6 0 6.380044 0.235756 -0.627413 31 6 0 7.626283 0.652355 -1.204521 32 1 0 -1.530048 -1.997425 1.061935 33 1 0 -0.313477 1.081787 1.108116 34 1 0 -1.735784 0.429405 1.952807 35 1 0 -0.160497 -2.178864 -1.666717 36 1 0 -1.815190 -2.714653 -1.308057 37 1 0 -0.436350 -3.526913 -0.546353 38 1 0 -1.012993 1.183570 -1.365840 39 1 0 -2.758142 0.034181 -2.532319 40 1 0 -5.982980 -1.275881 0.984836 41 1 0 -5.163874 -0.272606 -3.113472 42 1 0 -3.613713 2.120610 2.212739 43 1 0 3.102698 -1.306820 3.218050 44 1 0 -2.867131 4.390599 -1.200545 45 1 0 5.152863 -1.173925 2.194942 46 1 0 3.064577 0.096969 -1.336427 47 1 0 7.280850 -0.446918 1.210530 48 1 0 5.210592 0.819525 -2.343154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447658 0.000000 3 F 8.755598 4.676627 0.000000 4 O 4.599696 4.266361 6.292706 0.000000 5 N 5.073726 3.507192 6.083341 2.957235 0.000000 6 N 2.560110 5.326277 8.705815 3.094889 4.811245 7 N 5.960481 4.643829 6.400501 2.824463 1.353472 8 N 7.159304 4.714808 5.975890 4.773109 2.188171 9 N 9.347976 12.814259 15.748416 9.486934 11.059580 10 C 3.850996 2.891660 5.669537 1.406763 2.467395 11 C 2.834449 3.106919 6.372565 2.392342 3.829925 12 C 3.663023 2.940868 6.368576 2.407124 1.449637 13 C 5.014877 2.369896 4.133600 2.419629 2.855133 14 C 3.920859 4.114527 6.398549 2.824140 5.019523 15 C 1.745011 4.151623 7.839122 3.014456 4.311979 16 C 5.234342 1.352218 3.588363 3.734409 3.369816 17 C 6.251432 3.613586 3.610516 2.746005 3.612757 18 C 2.534319 6.247286 9.963064 4.362937 5.656511 19 C 6.542734 2.333201 2.343813 4.864703 4.395332 20 C 7.400209 4.108172 2.353828 4.133956 4.586059 21 C 5.942979 3.577806 5.813125 4.189380 1.340466 22 C 1.715534 6.006739 10.147158 5.111102 5.868154 23 C 7.497863 3.587440 1.341130 4.989544 4.889732 24 C 3.981578 7.622286 11.115908 5.148967 6.607359 25 C 7.097756 5.189463 6.301232 4.032853 2.089274 26 C 4.705540 8.724357 12.422922 6.530679 7.789579 27 C 4.968973 8.021264 11.039763 4.836135 6.610200 28 C 6.079534 9.992609 13.521720 7.446613 8.795490 29 C 6.287221 9.382447 12.256645 6.008150 7.766040 30 C 6.759389 10.288751 13.447081 7.223078 8.785721 31 C 8.190411 11.681646 14.707668 8.451531 10.024019 32 H 2.775232 2.359736 6.080355 3.304498 4.075674 33 H 3.334242 3.904271 7.419163 2.568779 2.075252 34 H 3.346307 2.317437 6.386296 3.352882 2.059639 35 H 4.388051 4.965863 6.944814 2.534716 5.202605 36 H 4.787536 3.923928 5.467571 3.116701 5.151467 37 H 3.827518 4.628435 7.092613 3.850445 5.928581 38 H 5.212819 4.584340 6.350526 0.972469 2.488786 39 H 6.458612 4.491694 4.493295 2.328696 3.847256 40 H 6.949146 2.570434 2.608400 5.836234 5.085647 41 H 8.353033 5.191088 2.597653 4.752837 5.391565 42 H 5.823184 3.153808 5.825010 4.845576 2.128017 43 H 2.452404 6.815850 11.105903 6.150656 6.683639 44 H 8.043748 6.191497 6.756459 4.633578 3.130130 45 H 4.439172 8.714835 12.667205 7.041089 8.081894 46 H 4.898325 7.387844 10.111624 3.882556 5.892465 47 H 6.780115 10.858931 14.518242 8.493360 9.731904 48 H 7.108282 9.845981 12.367073 6.148711 8.027261 6 7 8 9 10 6 N 0.000000 7 N 5.130438 0.000000 8 N 6.980297 2.254775 0.000000 9 N 7.612597 10.698754 12.768904 0.000000 10 C 3.203525 2.980907 4.424085 10.334677 0.000000 11 C 2.491469 4.471309 5.864685 10.046297 1.558366 12 C 3.551517 2.430231 3.603360 10.354102 1.549001 13 C 4.652256 3.361873 4.203341 11.780544 1.536038 14 C 3.034548 5.407070 6.926097 10.128038 2.553838 15 C 1.297455 4.929529 6.487758 8.869613 2.547012 16 C 5.509533 4.205691 4.390035 12.886139 2.574285 17 C 5.475831 3.644001 4.509520 12.167797 2.548438 18 C 1.379295 6.027234 7.802884 6.864822 4.411313 19 C 6.842402 5.099837 4.860386 14.184482 3.864205 20 C 6.815342 4.634456 4.967484 13.523997 3.842685 21 C 6.049459 2.199936 1.323639 12.301811 3.533933 22 C 2.314178 6.502346 7.985276 7.766091 4.791707 23 C 7.380686 5.253374 5.111293 14.449846 4.328416 24 C 2.458249 6.739053 8.670119 5.389329 5.516187 25 C 6.440863 1.321879 1.355372 11.803602 4.085029 26 C 3.736055 7.974594 9.821625 4.831789 6.818979 27 C 2.841424 6.462440 8.566972 4.832301 5.547250 28 C 4.873880 8.821452 10.748203 3.509338 7.912309 29 C 4.224019 7.476317 9.610567 3.509753 6.841460 30 C 5.069686 8.600214 10.652848 2.595174 7.922895 31 C 6.470815 9.731274 11.799554 1.160002 9.244399 32 H 3.327965 4.960999 5.978766 10.940192 2.140741 33 H 2.964204 2.720437 4.198905 9.369065 2.164730 34 H 3.991417 3.305041 3.917087 10.998474 2.197748 35 H 2.808501 5.334697 7.110552 9.347392 2.830024 36 H 4.068631 5.512404 6.830436 11.091815 2.771331 37 H 3.274974 6.411631 7.883643 10.194381 3.500354 38 H 3.769562 1.992474 4.082290 9.653284 1.934933 39 H 5.247096 3.539411 4.825757 11.464079 2.713513 40 H 7.577904 5.922791 5.388283 15.027525 4.725743 41 H 7.554808 5.217783 5.568710 13.929922 4.711416 42 H 6.375472 3.227744 2.152862 12.897888 3.925016 43 H 3.356745 7.350461 8.732688 7.730698 5.807852 44 H 7.162001 2.101101 2.150414 12.002217 4.923942 45 H 4.091029 8.431040 10.131519 5.633755 7.126116 46 H 2.472579 5.647451 7.818408 5.649925 4.744701 47 H 5.836520 9.802428 11.669741 3.492124 8.900145 48 H 4.856433 7.560964 9.749431 3.492493 7.154511 11 12 13 14 15 11 C 0.000000 12 C 2.549957 0.000000 13 C 2.526765 2.528187 0.000000 14 C 1.532141 3.910930 3.075411 0.000000 15 C 1.507533 2.900731 3.870976 2.495320 0.000000 16 C 3.166834 3.088450 1.393902 3.837521 4.492091 17 C 3.567250 3.638346 1.394848 3.628510 4.912760 18 C 3.672807 4.411996 5.890260 4.293288 2.217677 19 C 4.447712 4.387828 2.448947 4.860625 5.831860 20 C 4.744808 4.797889 2.438522 4.689558 6.168724 21 C 4.829805 2.528378 3.456433 6.032844 5.414209 22 C 3.915453 4.551317 6.182092 4.770538 2.436308 23 C 5.075545 5.073229 2.792478 5.193515 6.529445 24 C 4.941081 5.523981 7.021228 5.352787 3.585984 25 C 5.612390 3.475187 4.082776 6.531287 6.171786 26 C 6.160080 6.703408 8.326678 6.588541 4.722504 27 C 5.226056 5.710904 7.009162 5.442325 4.126567 28 C 7.353991 7.817150 9.424477 7.674139 5.972507 29 C 6.587447 6.981323 8.277671 6.710214 5.511258 30 C 7.538423 7.938932 9.403982 7.727814 6.302861 31 C 8.919128 9.262597 10.705729 9.041811 7.719958 32 H 1.093360 2.820301 2.635206 2.149332 2.110266 33 H 2.842338 1.091642 3.462464 4.184323 2.624637 34 H 2.746485 1.088993 2.863182 4.224688 3.072731 35 H 2.167599 4.191692 3.541379 1.090546 2.755711 36 H 2.171107 4.245501 2.704235 1.092562 3.447520 37 H 2.163663 4.706015 4.018002 1.092473 2.726278 38 H 3.224505 2.424318 2.713541 3.780881 3.754878 39 H 3.755000 3.880110 2.130444 3.634368 4.939075 40 H 5.160542 5.068042 3.424300 5.641045 6.474525 41 H 5.625918 5.705847 3.422496 5.392459 7.024409 42 H 4.988040 2.864133 3.752865 6.272078 5.569374 43 H 4.950295 5.421908 7.181659 5.813779 3.495941 44 H 6.467498 4.458297 4.880746 7.254576 7.021123 45 H 6.338548 6.920970 8.607423 6.861706 4.845936 46 H 4.583174 5.063828 6.148146 4.727949 3.726647 47 H 8.289272 8.742810 10.415720 8.629977 6.866044 48 H 7.054644 7.380910 8.513504 7.064796 6.144462 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630685 6.796790 0.000000 19 C 1.383867 2.783053 7.992426 0.000000 20 C 2.756236 1.390723 8.135665 2.424647 0.000000 21 C 3.512625 4.146251 6.839453 4.231961 4.779343 22 C 6.655701 7.280734 1.367528 8.011146 8.550951 23 C 2.364905 2.384065 8.635368 1.385965 1.384969 24 C 7.900731 7.769895 1.475712 9.254230 9.142732 25 C 4.684805 4.171940 7.311845 5.296219 4.834826 26 C 9.124267 9.134421 2.510009 10.489531 10.501668 27 C 8.074030 7.529410 2.484057 9.380458 8.907509 28 C 10.313610 10.123221 3.780476 11.671557 11.503322 29 C 9.392847 8.694966 3.763682 10.681050 10.061405 30 C 10.435265 9.928374 4.269683 11.759951 11.305585 31 C 11.783016 11.147759 5.704833 13.092680 12.514501 32 H 2.751537 3.851425 4.310062 3.981742 4.821670 33 H 4.138275 4.472277 3.620162 5.461282 5.724233 34 H 2.923668 4.159932 4.699425 4.202560 5.157485 35 H 4.563973 3.834145 4.110194 5.585826 4.990165 36 H 3.375079 3.006831 5.356547 4.162086 3.855500 37 H 4.556870 4.632050 4.321604 5.525376 5.585740 38 H 3.997438 2.872080 4.913245 5.045387 4.186462 39 H 3.350833 1.082975 6.587496 3.865993 2.145345 40 H 2.151577 3.865439 8.647549 1.082441 3.409972 41 H 3.839280 2.163303 8.902106 3.399890 1.083116 42 H 3.413896 4.632970 7.091069 4.060320 5.146433 43 H 7.573006 8.317797 2.212380 8.918196 9.575183 44 H 5.569271 4.710961 8.037672 6.064245 5.265043 45 H 9.262120 9.535464 2.740320 10.628010 10.875566 46 H 7.297158 6.558662 2.673344 8.561412 7.928395 47 H 11.252923 11.158201 4.654766 12.618531 12.536022 48 H 9.718221 8.765710 4.630847 10.952568 10.099825 21 22 23 24 25 21 C 0.000000 22 C 6.888165 0.000000 23 C 4.793353 8.844423 0.000000 24 C 7.843553 2.537866 9.783522 0.000000 25 C 2.091330 7.716163 5.337603 8.016093 0.000000 26 C 8.969187 3.031484 11.090748 1.400544 9.219304 27 C 7.912653 3.763508 9.721795 1.400290 7.723410 28 C 9.999768 4.411581 12.189330 2.421709 10.038454 29 C 9.060535 4.946487 10.952162 2.422042 8.678786 30 C 10.041855 5.207876 12.127876 2.794156 9.794301 31 C 11.273919 6.619068 13.399578 4.229327 10.874971 32 H 4.832725 4.221063 4.846780 5.693995 5.970460 33 H 3.238887 3.841692 6.110494 4.618108 3.884575 34 H 2.644494 4.519757 5.146252 5.958095 4.136264 35 H 6.343523 4.880737 5.734997 4.918771 6.513640 36 H 6.019807 5.791758 4.337302 6.413432 6.495758 37 H 6.910540 4.656959 5.955554 5.393399 7.551921 38 H 3.704537 5.656293 5.087175 5.589055 3.184301 39 H 4.595405 7.261712 3.369125 7.389917 4.182217 40 H 4.722662 8.516374 2.161400 9.973874 6.026975 41 H 5.583611 9.420738 2.144273 9.812041 5.308405 42 H 1.080324 6.936040 4.875490 8.214266 3.150688 43 H 7.627193 1.079887 9.814688 2.942660 8.520752 44 H 3.135596 8.553165 5.900942 8.606059 1.080413 45 H 9.184718 2.744459 11.344375 2.162217 9.659602 46 H 7.222929 4.025609 8.807572 2.146608 6.914529 47 H 10.899850 5.074688 13.184820 3.404350 11.000950 48 H 9.328004 5.884785 11.093436 3.405005 8.708353 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719973 3.720235 2.453947 2.454116 1.435172 32 H 6.803797 6.149475 8.073736 7.527944 8.391099 33 H 5.758101 4.829324 6.832888 6.067976 6.966423 34 H 7.024184 6.363526 8.231541 7.673659 8.518315 35 H 6.212598 4.762533 7.163995 5.943113 7.049058 36 H 7.669894 6.423266 8.739008 7.661969 8.736707 37 H 6.492447 5.654664 7.606903 6.901288 7.786365 38 H 6.948504 5.178420 7.790300 6.254852 7.490034 39 H 8.782957 6.971405 9.664000 8.044292 9.336795 40 H 11.151156 10.207674 12.381915 11.535525 12.559011 41 H 11.193791 9.449361 12.122677 10.524627 11.819517 42 H 9.271567 8.449349 10.384321 9.654832 10.559087 43 H 2.929366 4.299353 4.257791 5.300039 5.282814 44 H 9.813033 8.162832 10.524908 8.999119 10.153889 45 H 1.084254 3.402137 2.131730 3.872936 3.385095 46 H 3.392308 1.083457 3.871832 2.146007 3.393270 47 H 2.146724 3.872372 1.083961 3.408264 2.157668 48 H 3.872902 2.147709 3.408236 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797783 0.000000 33 H 8.280851 3.311152 0.000000 34 H 9.882647 2.593354 1.778219 0.000000 35 H 8.298395 3.058452 4.284267 4.731337 0.000000 36 H 10.024414 2.492505 4.744048 4.530413 1.775871 37 H 9.105247 2.474287 4.898212 4.856622 1.774415 38 H 8.657095 4.034868 2.572962 3.479168 3.481844 39 H 10.487205 4.307470 4.508507 4.617118 3.520596 40 H 13.918456 4.511671 6.141422 4.677996 6.461224 41 H 12.964867 5.797734 6.571343 6.157257 5.546233 42 H 11.839382 4.756493 3.631929 2.540543 6.742430 43 H 6.622713 5.156365 4.671993 5.293980 5.938843 44 H 11.139400 6.907493 4.774861 5.187932 7.120466 45 H 4.583607 6.828115 6.012512 7.076916 6.644856 46 H 4.597283 5.590098 4.284496 5.828639 3.961011 47 H 2.675854 8.947518 7.747337 9.089478 8.164057 48 H 2.675816 8.060153 6.518848 8.176773 6.188417 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980327 4.815883 0.000000 39 H 3.153422 4.692139 2.393181 0.000000 40 H 4.969698 6.178736 6.022902 4.948356 0.000000 41 H 4.520709 6.287297 4.733338 2.493874 4.298096 42 H 6.245835 7.042921 4.521948 5.253643 4.319413 43 H 6.830319 5.623558 6.644772 8.319524 9.356161 44 H 7.183506 8.308048 3.708125 4.556740 6.825937 45 H 7.949755 6.655114 7.500315 9.294650 11.201863 46 H 5.631887 5.100316 4.219969 5.944591 9.440936 47 H 9.706897 8.492831 8.836515 10.724819 13.291625 48 H 7.932431 7.349012 6.310363 8.009574 11.864329 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463938 7.607109 0.000000 44 H 5.538936 4.166622 9.360739 0.000000 45 H 11.637298 9.365209 2.295122 10.335065 0.000000 46 H 8.426262 7.828874 4.766061 7.323857 4.294959 47 H 13.175680 11.237799 4.714502 11.497668 2.454779 48 H 10.460196 10.015855 6.315976 8.905490 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627135 0.0596585 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975215760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554056667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000001 -0.000003 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. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3593 840. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 -0.000003239 -0.000002691 2 9 0.000000359 -0.000002350 -0.000000025 3 9 -0.000001139 0.000002008 0.000000135 4 8 -0.000000732 0.000002039 0.000000286 5 7 -0.000001728 -0.000000581 0.000003686 6 7 -0.000000889 -0.000001256 -0.000000697 7 7 0.000000491 0.000000404 0.000003568 8 7 0.000001280 -0.000001290 0.000005591 9 7 -0.000001347 0.000001634 -0.000000201 10 6 -0.000000097 -0.000000283 0.000001264 11 6 0.000000269 -0.000000482 -0.000002018 12 6 0.000000665 -0.000001490 0.000000625 13 6 -0.000000406 0.000000662 0.000000234 14 6 -0.000000507 0.000001283 -0.000003184 15 6 0.000000855 -0.000000612 -0.000002148 16 6 0.000001781 -0.000000154 -0.000000116 17 6 -0.000000645 0.000002765 0.000000268 18 6 0.000000512 -0.000000722 -0.000001266 19 6 -0.000001826 -0.000000140 -0.000001329 20 6 -0.000000180 0.000002776 0.000000554 21 6 0.000001074 -0.000002010 0.000004417 22 6 0.000000916 -0.000003754 -0.000002162 23 6 0.000001041 0.000001462 0.000001884 24 6 0.000000413 -0.000001284 -0.000001720 25 6 -0.000000175 0.000000595 0.000005831 26 6 0.000000338 -0.000001350 -0.000002598 27 6 -0.000000243 0.000001068 -0.000000998 28 6 -0.000000731 -0.000001160 -0.000002369 29 6 0.000000187 0.000001306 0.000000217 30 6 -0.000000199 0.000000671 -0.000001066 31 6 0.000000962 0.000001767 -0.000001330 32 1 0.000000232 -0.000001847 -0.000001873 33 1 0.000000351 -0.000001237 0.000001701 34 1 0.000000148 -0.000002398 0.000001011 35 1 -0.000000540 0.000002156 -0.000002551 36 1 -0.000000512 0.000001660 -0.000003179 37 1 -0.000000111 0.000000655 -0.000004676 38 1 0.000000126 0.000002077 0.000001861 39 1 -0.000000587 0.000003329 0.000000888 40 1 0.000000556 -0.000001171 0.000000028 41 1 -0.000000773 0.000004262 0.000001050 42 1 0.000000125 -0.000002646 0.000003816 43 1 0.000000936 -0.000004394 -0.000002480 44 1 -0.000000309 0.000001682 0.000006630 45 1 0.000000449 -0.000003323 -0.000002251 46 1 -0.000000343 0.000001708 -0.000000492 47 1 0.000000371 -0.000001873 -0.000002073 48 1 -0.000000534 0.000003075 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001894 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 0.000000305 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 23 DE= 8.23D-11 DEPred=-1.42D-10 R=-5.78D-01 Trust test=-5.78D-01 RLast= 3.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00287 0.00323 0.00371 0.00536 0.00580 Eigenvalues --- 0.00791 0.00926 0.01158 0.01455 0.01504 Eigenvalues --- 0.01644 0.01823 0.01905 0.02081 0.02101 Eigenvalues --- 0.02146 0.02153 0.02161 0.02195 0.02199 Eigenvalues --- 0.02210 0.02212 0.02216 0.02234 0.02249 Eigenvalues --- 0.02254 0.02276 0.02287 0.02301 0.02460 Eigenvalues --- 0.02464 0.02510 0.02716 0.03178 0.03866 Eigenvalues --- 0.04917 0.04986 0.05310 0.05537 0.05611 Eigenvalues --- 0.05690 0.06002 0.06502 0.06640 0.06926 Eigenvalues --- 0.07652 0.08081 0.08483 0.09323 0.12575 Eigenvalues --- 0.14730 0.14935 0.15488 0.15943 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16018 Eigenvalues --- 0.16033 0.16081 0.16174 0.16323 0.17229 Eigenvalues --- 0.17538 0.19376 0.20089 0.21936 0.22269 Eigenvalues --- 0.22754 0.22998 0.23262 0.23819 0.23965 Eigenvalues --- 0.24213 0.24677 0.24717 0.24927 0.25015 Eigenvalues --- 0.25189 0.25433 0.25878 0.26532 0.27336 Eigenvalues --- 0.27939 0.28816 0.29381 0.30463 0.31777 Eigenvalues --- 0.32445 0.32669 0.33390 0.34197 0.34513 Eigenvalues --- 0.34533 0.34593 0.34661 0.34851 0.35060 Eigenvalues --- 0.35391 0.35491 0.35506 0.35572 0.35650 Eigenvalues --- 0.35730 0.35737 0.36005 0.36069 0.36193 Eigenvalues --- 0.36322 0.40327 0.41137 0.41989 0.42681 Eigenvalues --- 0.42985 0.43447 0.44389 0.45648 0.46151 Eigenvalues --- 0.46507 0.46838 0.47409 0.47656 0.47807 Eigenvalues --- 0.47896 0.48818 0.49578 0.50077 0.51900 Eigenvalues --- 0.52750 0.53646 0.54739 0.56350 0.61093 Eigenvalues --- 0.64456 0.64967 1.28721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.34740942D-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: 0.57461 0.42539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04894 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R50 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0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 0.00000 -0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 0.00000 2.07391 A47 2.20541 0.00000 -0.00000 0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 A49 2.11166 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12501 0.00000 0.00000 0.00000 0.00001 2.12502 A51 2.06626 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12000 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 -0.00000 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0.00003 -0.75757 D7 1.35554 -0.00000 0.00001 0.00002 0.00003 1.35557 D8 3.03744 0.00000 0.00001 0.00002 0.00002 3.03746 D9 0.00980 0.00000 -0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 -0.00000 -0.00000 -1.02789 D11 1.05851 0.00000 0.00000 0.00000 0.00000 1.05851 D12 3.12159 0.00000 0.00000 0.00000 0.00000 3.12159 D13 1.97347 0.00000 0.00001 0.00002 0.00003 1.97350 D14 -2.22332 0.00000 0.00001 0.00002 0.00004 -2.22329 D15 -0.16024 0.00000 0.00001 0.00002 0.00004 -0.16021 D16 -0.01597 -0.00000 0.00000 0.00000 0.00000 -0.01597 D17 3.13219 -0.00000 -0.00000 -0.00000 -0.00000 3.13219 D18 -3.02903 -0.00000 -0.00001 -0.00001 -0.00002 -3.02905 D19 0.11913 -0.00000 -0.00001 -0.00002 -0.00003 0.11910 D20 -0.00638 0.00000 -0.00000 0.00000 0.00000 -0.00638 D21 -3.13793 0.00000 0.00001 0.00000 0.00001 -3.13792 D22 0.00218 0.00000 0.00000 0.00000 0.00001 0.00219 D23 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D25 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0.00000 -0.00000 -0.00001 -0.00001 1.20069 D44 -0.90651 -0.00000 -0.00001 -0.00001 -0.00002 -0.90652 D45 -0.88811 0.00000 -0.00000 -0.00000 -0.00001 -0.88812 D46 -2.97226 0.00000 -0.00000 -0.00001 -0.00001 -2.97227 D47 1.20372 -0.00000 -0.00001 -0.00001 -0.00001 1.20370 D48 -3.07179 0.00000 -0.00000 -0.00001 -0.00001 -3.07180 D49 0.06331 0.00000 -0.00000 -0.00001 -0.00002 0.06329 D50 1.14851 0.00000 -0.00000 -0.00001 -0.00001 1.14850 D51 -1.99958 0.00000 -0.00000 -0.00001 -0.00002 -1.99960 D52 -0.97019 -0.00000 -0.00000 -0.00001 -0.00001 -0.97020 D53 2.16490 -0.00000 -0.00000 -0.00002 -0.00002 2.16488 D54 1.11857 0.00000 -0.00000 -0.00001 -0.00001 1.11856 D55 -0.98383 0.00000 -0.00000 -0.00001 -0.00001 -0.98384 D56 -3.07148 0.00000 -0.00000 -0.00001 -0.00001 -3.07149 D57 -1.07260 -0.00000 -0.00000 -0.00001 -0.00001 -1.07261 D58 3.10819 -0.00000 -0.00000 -0.00001 -0.00001 3.10818 D59 1.02055 -0.00000 -0.00000 -0.00001 -0.00001 1.02053 D60 -3.12417 0.00000 -0.00000 -0.00001 -0.00001 -3.12418 D61 1.05662 0.00000 -0.00000 -0.00000 -0.00001 1.05661 D62 -1.03103 -0.00000 -0.00000 -0.00001 -0.00001 -1.03104 D63 1.92990 0.00000 0.00002 -0.00000 0.00002 1.92992 D64 -1.22243 0.00000 0.00001 -0.00000 0.00001 -1.22242 D65 -2.17098 0.00000 0.00002 -0.00000 0.00002 -2.17096 D66 0.95988 -0.00000 0.00001 -0.00001 0.00001 0.95989 D67 -0.10483 0.00000 0.00002 -0.00000 0.00002 -0.10482 D68 3.02602 -0.00000 0.00001 -0.00001 0.00001 3.02603 D69 -0.00459 -0.00000 -0.00000 -0.00000 -0.00001 -0.00459 D70 3.13083 -0.00000 -0.00000 -0.00000 -0.00001 3.13083 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13273 -0.00000 0.00000 0.00000 0.00000 -3.13272 D74 0.01629 0.00000 0.00000 0.00000 0.00001 0.01629 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 0.00000 -0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 -0.00000 -0.00000 -0.00000 -0.00673 D85 0.00301 -0.00000 -0.00000 -0.00001 -0.00001 0.00300 D86 -3.12336 -0.00000 0.00000 -0.00000 0.00000 -3.12336 D87 3.13046 -0.00000 -0.00000 -0.00000 -0.00001 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00001 0.00410 D89 -2.92637 0.00000 0.00006 -0.00001 0.00005 -2.92631 D90 0.21684 0.00000 0.00007 -0.00001 0.00006 0.21690 D91 0.22987 0.00000 0.00007 -0.00001 0.00005 0.22992 D92 -2.91010 0.00000 0.00007 -0.00001 0.00006 -2.91004 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13068 0.00000 0.00000 0.00000 0.00001 -3.13067 D102 0.02397 0.00000 0.00001 0.00000 0.00001 0.02398 D103 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11923 -0.00000 0.00000 -0.00000 0.00000 -3.11923 D105 3.13286 -0.00000 -0.00000 -0.00000 -0.00001 3.13285 D106 -0.00616 -0.00000 -0.00000 -0.00000 -0.00001 -0.00617 D107 -0.00716 -0.00000 -0.00000 0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D111 3.12351 0.00000 -0.00000 0.00000 -0.00000 3.12351 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.180161D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700860 2.596251 2 9 0 -3.549679 -1.000791 1.766254 3 9 0 -6.991785 -0.957071 -1.399319 4 8 0 -0.814822 0.236799 -1.265373 5 7 0 -2.119596 2.019186 0.700803 6 7 0 1.555883 -1.052530 0.249814 7 7 0 -1.849192 2.725842 -0.421430 8 7 0 -3.659187 3.572166 0.623393 9 7 0 8.633517 0.989622 -1.670705 10 6 0 -1.514226 -0.222241 -0.134399 11 6 0 -0.878655 -1.580652 0.289010 12 6 0 -1.367572 0.817603 1.004292 13 6 0 -2.998775 -0.433036 -0.467704 14 6 0 -0.818992 -2.561770 -0.886279 15 6 0 0.489610 -1.408115 0.897895 16 6 0 -3.943031 -0.806614 0.487166 17 6 0 -3.470913 -0.247057 -1.766974 18 6 0 2.659176 -0.984088 1.074748 19 6 0 -5.286094 -0.989013 0.207871 20 6 0 -4.810042 -0.419416 -2.100342 21 6 0 -3.204262 2.529774 1.300506 22 6 0 2.417776 -1.300059 2.383190 23 6 0 -5.695324 -0.787494 -1.100875 24 6 0 3.954258 -0.573955 0.498314 25 6 0 -2.799548 3.644639 -0.421976 26 6 0 5.152419 -0.726578 1.207284 27 6 0 3.990794 -0.017119 -0.785980 28 6 0 6.357904 -0.324061 0.655515 29 6 0 5.190871 0.386899 -1.349342 30 6 0 6.380041 0.235784 -0.627390 31 6 0 7.626279 0.652401 -1.204488 32 1 0 -1.530046 -1.997435 1.061939 33 1 0 -0.313477 1.081787 1.108090 34 1 0 -1.735793 0.429423 1.952783 35 1 0 -0.160512 -2.178879 -1.666720 36 1 0 -1.815198 -2.714678 -1.308044 37 1 0 -0.436346 -3.526926 -0.546350 38 1 0 -1.012984 1.183546 -1.365861 39 1 0 -2.758173 0.034171 -2.532315 40 1 0 -5.982967 -1.275888 0.984884 41 1 0 -5.163918 -0.272608 -3.113436 42 1 0 -3.613693 2.120672 2.212702 43 1 0 3.102705 -1.306859 3.218045 44 1 0 -2.867083 4.390591 -1.200621 45 1 0 5.152873 -1.174064 2.194890 46 1 0 3.064560 0.097104 -1.336365 47 1 0 7.280860 -0.447029 1.210495 48 1 0 5.210574 0.819691 -2.343073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599715 4.266360 6.292705 0.000000 5 N 5.073758 3.507218 6.083325 2.957227 0.000000 6 N 2.560108 5.326258 8.705824 3.094900 4.811235 7 N 5.960505 4.643857 6.400498 2.824446 1.353472 8 N 7.159335 4.714876 5.975915 4.773105 2.188168 9 N 9.347976 12.814237 15.748438 9.486946 11.059543 10 C 3.851006 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106905 6.372571 2.392343 3.829927 12 C 3.663051 2.940873 6.368562 2.407124 1.449637 13 C 5.014879 2.369897 4.133600 2.419628 2.855128 14 C 3.920852 4.114516 6.398565 2.824131 5.019518 15 C 1.745011 4.151603 7.839125 3.014466 4.311982 16 C 5.234331 1.352219 3.588365 3.734407 3.369822 17 C 6.251441 3.613587 3.610516 2.746004 3.612733 18 C 2.534319 6.247266 9.963071 4.362957 5.656514 19 C 6.542723 2.333202 2.343813 4.864703 4.395333 20 C 7.400211 4.108172 2.353828 4.133954 4.586033 21 C 5.943014 3.577866 5.813129 4.189379 1.340465 22 C 1.715535 6.006720 10.147159 5.111128 5.868182 23 C 7.497856 3.587439 1.341132 4.989543 4.889716 24 C 3.981577 7.622266 11.115919 5.148984 6.607351 25 C 7.097782 5.189515 6.301253 4.032844 2.089274 26 C 4.705541 8.724342 12.422930 6.530704 7.789605 27 C 4.968971 8.021237 11.039780 4.836139 6.610139 28 C 6.079534 9.992592 13.521732 7.446635 8.795503 29 C 6.287218 9.382421 12.256666 6.008155 7.765976 30 C 6.759388 10.288731 13.447100 7.223093 8.785696 31 C 8.190411 11.681626 14.707690 8.451545 10.023987 32 H 2.775225 2.359719 6.080356 3.304501 4.075688 33 H 3.334271 3.904268 7.419154 2.568790 2.075251 34 H 3.346345 2.317431 6.386266 3.352882 2.059637 35 H 4.388051 4.965849 6.944826 2.534699 5.202588 36 H 4.787526 3.923919 5.467592 3.116695 5.151465 37 H 3.827505 4.628427 7.092636 3.850437 5.928582 38 H 5.212830 4.584352 6.350544 0.972470 2.488771 39 H 6.458627 4.491695 4.493296 2.328694 3.847222 40 H 6.949123 2.570430 2.608405 5.836232 5.085651 41 H 8.353041 5.191087 2.597650 4.752838 5.391533 42 H 5.823229 3.153878 5.825006 4.845583 2.128019 43 H 2.452408 6.815833 11.105904 6.150685 6.683675 44 H 8.043772 6.191549 6.756489 4.633569 3.130130 45 H 4.439173 8.714825 12.667207 7.041118 8.081952 46 H 4.898323 7.387813 10.111643 3.882546 5.892362 47 H 6.780115 10.858918 14.518252 8.493386 9.731936 48 H 7.108279 9.845951 12.367098 6.148707 8.027164 6 7 8 9 10 6 N 0.000000 7 N 5.130419 0.000000 8 N 6.980282 2.254773 0.000000 9 N 7.612600 10.698707 12.768829 0.000000 10 C 3.203524 2.980903 4.424097 10.334676 0.000000 11 C 2.491470 4.471304 5.864700 10.046303 1.558366 12 C 3.551510 2.430230 3.603360 10.354080 1.549000 13 C 4.652259 3.361873 4.203365 11.780550 1.536038 14 C 3.034559 5.407055 6.926110 10.128061 2.553835 15 C 1.297454 4.929524 6.487763 8.869615 2.547014 16 C 5.509525 4.205705 4.390084 12.886133 2.574282 17 C 5.475847 3.643981 4.509519 12.167821 2.548439 18 C 1.379295 6.027230 7.802877 6.864823 4.411318 19 C 6.842400 5.099849 4.860436 14.184484 3.864204 20 C 6.815356 4.634440 4.967487 13.524025 3.842684 21 C 6.049450 2.199937 1.323639 12.301755 3.533944 22 C 2.314178 6.502368 7.985296 7.766089 4.791720 23 C 7.380692 5.253371 5.111319 14.449863 4.328414 24 C 2.458250 6.739037 8.670094 5.389329 5.516190 25 C 6.440844 1.321879 1.355371 11.803533 4.085035 26 C 3.736049 7.974614 9.821636 4.831791 6.818990 27 C 2.841433 6.462366 8.566885 4.832301 5.547241 28 C 4.873876 8.821459 10.748197 3.509341 7.912317 29 C 4.224026 7.476240 9.610471 3.509752 6.841452 30 C 5.069689 8.600179 10.652793 2.595174 7.922896 31 C 6.470819 9.731232 11.799489 1.160001 9.244399 32 H 3.327964 4.961006 5.978797 10.940194 2.140744 33 H 2.964195 2.720436 4.198893 9.369039 2.164732 34 H 3.991418 3.305039 3.917085 10.998458 2.197745 35 H 2.808518 5.334667 7.110546 9.347425 2.830015 36 H 4.068642 5.512395 6.830458 11.091844 2.771330 37 H 3.274979 6.411618 7.883662 10.194400 3.500354 38 H 3.769552 1.992453 4.082282 9.653265 1.934936 39 H 5.247118 3.539375 4.825736 11.464112 2.713514 40 H 7.577894 5.922808 5.388345 15.027517 4.725739 41 H 7.554830 5.217759 5.568697 13.929964 4.711417 42 H 6.375474 3.227747 2.152860 12.897840 3.925034 43 H 3.356744 7.350492 8.732714 7.730690 5.807867 44 H 7.161980 2.101102 2.150413 12.002140 4.923949 45 H 4.091018 8.431092 10.131570 5.633758 7.126132 46 H 2.472596 5.647329 7.818279 5.649924 4.744680 47 H 5.836514 9.802455 11.669758 3.492128 8.900157 48 H 4.856443 7.560848 9.749293 3.492491 7.154495 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526766 2.528180 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900735 3.870977 2.495323 0.000000 16 C 3.166828 3.088445 1.393901 3.837518 4.492082 17 C 3.567260 3.638332 1.394849 3.628527 4.912771 18 C 3.672809 4.412001 5.890265 4.293293 2.217678 19 C 4.447711 4.387820 2.448947 4.860631 5.831855 20 C 4.744816 4.797872 2.438521 4.689575 6.168733 21 C 4.829822 2.528380 3.456449 6.032858 5.414218 22 C 3.915454 4.551342 6.182099 4.770536 2.436310 23 C 5.075547 5.073215 2.792477 5.193528 6.529445 24 C 4.941083 5.523977 7.021233 5.352796 3.585984 25 C 5.612397 3.475187 4.082795 6.531286 6.171785 26 C 6.160075 6.703430 8.326686 6.588527 4.722500 27 C 5.226067 5.710860 7.009163 5.442367 4.126572 28 C 7.353988 7.817162 9.424486 7.674132 5.972504 29 C 6.587458 6.981280 8.277673 6.710256 5.511262 30 C 7.538428 7.938917 9.403989 7.727834 6.302863 31 C 8.919135 9.262578 10.705736 9.041834 7.719960 32 H 1.093361 2.820312 2.635207 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184324 2.624641 34 H 2.746494 1.088993 2.863165 4.224694 3.072743 35 H 2.167598 4.191683 3.541376 1.090545 2.755718 36 H 2.171107 4.245501 2.704240 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224505 2.424308 2.713555 3.780877 3.754875 39 H 3.755012 3.880094 2.130443 3.634387 4.939091 40 H 5.160535 5.068033 3.424298 5.641045 6.474511 41 H 5.625930 5.705829 3.422496 5.392483 7.024423 42 H 4.988069 2.864142 3.752883 6.272106 5.569394 43 H 4.950296 5.421938 7.181669 5.813775 3.495943 44 H 6.467503 4.458298 4.880767 7.254572 7.021121 45 H 6.338535 6.921016 8.607433 6.861670 4.845927 46 H 4.583193 5.063752 6.148142 4.728020 3.726657 47 H 8.289265 8.742836 10.415730 8.629959 6.866039 48 H 7.054659 7.380844 8.513503 7.064856 6.144468 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796807 0.000000 19 C 1.383869 2.783054 7.992422 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512661 4.146243 6.839452 4.231990 4.779333 22 C 6.655694 7.280751 1.367527 8.011141 8.550962 23 C 2.364904 2.384065 8.635373 1.385963 1.384970 24 C 7.900723 7.769914 1.475711 9.254228 9.142749 25 C 4.684842 4.171936 7.311837 5.296258 4.834826 26 C 9.124263 9.134440 2.510007 10.489530 10.501684 27 C 8.074019 7.529429 2.484058 9.380457 8.907532 28 C 10.313605 10.123242 3.780474 11.671556 11.503342 29 C 9.392838 8.694988 3.763682 10.681050 10.061432 30 C 10.435259 9.928398 4.269684 11.759953 11.305611 31 C 11.783011 11.147784 5.704834 13.092684 12.514529 32 H 2.751529 3.851433 4.310060 3.981738 4.821674 33 H 4.138269 4.472273 3.620168 5.461275 5.724225 34 H 2.923648 4.159910 4.699437 4.202536 5.157456 35 H 4.563966 3.834155 4.110208 5.585827 4.990178 36 H 3.375079 3.006852 5.356553 4.162095 3.855523 37 H 4.556873 4.632069 4.321602 5.525388 5.585762 38 H 3.997451 2.872095 4.913245 5.045405 4.186478 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647535 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413933 4.632963 7.091076 4.060346 5.146421 43 H 7.573000 8.317815 2.212378 8.918190 9.575195 44 H 5.569311 4.710960 8.037662 6.064289 5.265051 45 H 9.262117 9.535481 2.740317 10.628007 10.875578 46 H 7.297144 6.558680 2.673346 8.561410 7.928419 47 H 11.252921 11.158222 4.654763 12.618531 12.536041 48 H 9.718210 8.765732 4.630848 10.952569 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888189 0.000000 23 C 4.793358 8.844424 0.000000 24 C 7.843537 2.537866 9.783529 0.000000 25 C 2.091330 7.716182 5.337624 8.016069 0.000000 26 C 8.969205 3.031486 11.090755 1.400543 9.219317 27 C 7.912581 3.763503 9.721807 1.400290 7.723323 28 C 9.999771 4.411581 12.189339 2.421708 10.038451 29 C 9.060457 4.946481 10.952177 2.422041 8.678691 30 C 10.041815 5.207874 12.127891 2.794156 9.794250 31 C 11.273871 6.619066 13.399595 4.229329 10.874910 32 H 4.832757 4.221059 4.846779 5.693993 5.970480 33 H 3.238879 3.841720 6.110484 4.618103 3.884567 34 H 2.644493 4.519790 5.146221 5.958098 4.136263 35 H 6.343521 4.880744 5.735005 4.918789 6.513621 36 H 6.019827 5.791755 4.337319 6.413443 6.495766 37 H 6.910562 4.656946 5.955573 5.393400 7.551923 38 H 3.704530 5.656306 5.087192 5.589048 3.184290 39 H 4.595383 7.261736 3.369126 7.389944 4.182191 40 H 4.722699 8.516356 2.161401 9.973861 6.027023 41 H 5.583590 9.420755 2.144272 9.812068 5.308392 42 H 1.080324 6.936072 4.875490 8.214258 3.150689 43 H 7.627224 1.079887 9.814689 2.942656 8.520779 44 H 3.135597 8.553183 5.900971 8.606032 1.080414 45 H 9.184773 2.744465 11.344377 2.162216 9.659652 46 H 7.222819 4.025603 8.807585 2.146609 6.914396 47 H 10.899874 5.074688 13.184829 3.404349 11.000969 48 H 9.327890 5.884779 11.093454 3.405004 8.708214 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788427 0.000000 29 C 2.788843 1.385926 2.426289 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453949 2.454116 1.435173 32 H 6.803788 6.149482 8.073730 7.527951 8.391101 33 H 5.758128 4.829270 6.832902 6.067923 6.966404 34 H 7.024213 6.363492 8.231560 7.673625 8.518307 35 H 6.212592 4.762588 7.163998 5.943168 7.049087 36 H 7.669883 6.423311 8.739005 7.662016 8.736731 37 H 6.492416 5.654709 7.606882 6.901333 7.786378 38 H 6.948514 5.178384 7.790304 6.254818 7.490021 39 H 8.782984 6.971433 9.664029 8.044324 9.336827 40 H 11.151144 10.207662 12.381904 11.535516 12.559003 41 H 11.193816 9.449396 12.122706 10.524668 11.819555 42 H 9.271592 8.449289 10.384330 9.654765 10.559056 43 H 2.929371 4.299342 4.257790 5.300026 5.282807 44 H 9.813044 8.162740 10.524902 8.999016 10.153832 45 H 1.084255 3.402136 2.131732 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408262 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280828 3.311159 0.000000 34 H 9.882635 2.593371 1.778221 0.000000 35 H 8.298428 3.058451 4.284263 4.731337 0.000000 36 H 10.024442 2.492503 4.744051 4.530416 1.775870 37 H 9.105264 2.474291 4.898215 4.856637 1.774414 38 H 8.657080 4.034873 2.572956 3.479159 3.481828 39 H 10.487239 4.307480 4.508502 4.617097 3.520610 40 H 13.918449 4.511660 6.141411 4.677969 6.461221 41 H 12.964909 5.797742 6.571335 6.157228 5.546254 42 H 11.839341 4.756537 3.631925 2.540550 6.742442 43 H 6.622705 5.156362 4.672027 5.294018 5.938848 44 H 11.139332 6.907512 4.774855 5.187931 7.120443 45 H 4.583610 6.828099 6.012568 7.076971 6.644828 46 H 4.597284 5.590113 4.284401 5.828578 3.961101 47 H 2.675856 8.947507 7.747368 9.089510 8.164048 48 H 2.675816 8.060165 6.518770 8.176717 6.188492 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980332 4.815876 0.000000 39 H 3.153445 4.692159 2.393191 0.000000 40 H 4.969701 6.178742 6.022918 4.948357 0.000000 41 H 4.520738 6.287325 4.733355 2.493877 4.298097 42 H 6.245867 7.042959 4.521947 5.253627 4.319446 43 H 6.830315 5.623543 6.644788 8.319549 9.356142 44 H 7.183512 8.308046 3.708116 4.556716 6.825991 45 H 7.949721 6.655053 7.500338 9.294673 11.201849 46 H 5.631959 5.100399 4.219905 5.944618 9.440924 47 H 9.706881 8.492793 8.836529 10.724848 13.291614 48 H 7.932498 7.349081 6.310310 8.009606 11.864321 41 42 43 44 45 41 H 0.000000 42 H 6.041418 0.000000 43 H 10.463956 7.607148 0.000000 44 H 5.538929 4.166622 9.360765 0.000000 45 H 11.637316 9.365271 2.295141 10.335114 0.000000 46 H 8.426299 7.828779 4.766048 7.323718 4.294960 47 H 13.175708 11.237829 4.714504 11.497686 2.454779 48 H 10.460242 10.015755 6.315960 8.905339 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478097 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627137 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8967585411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8546427237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1601 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3507 2981. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003615 -0.000002250 2 9 0.000000409 -0.000002263 -0.000000415 3 9 -0.000000216 0.000002023 0.000000540 4 8 -0.000000176 0.000001526 0.000000696 5 7 0.000000502 -0.000000983 0.000003253 6 7 0.000000114 -0.000000396 -0.000001821 7 7 -0.000000054 0.000000802 0.000004501 8 7 0.000000258 -0.000000516 0.000005897 9 7 -0.000000138 0.000002013 -0.000000672 10 6 -0.000000035 0.000000291 0.000000060 11 6 0.000000020 -0.000000535 -0.000001813 12 6 0.000000227 -0.000001282 0.000001745 13 6 -0.000000039 0.000000680 0.000000197 14 6 -0.000000273 0.000001244 -0.000003067 15 6 0.000000041 -0.000001133 -0.000001812 16 6 -0.000000202 -0.000000654 -0.000000037 17 6 -0.000000320 0.000002351 0.000000692 18 6 0.000000197 -0.000001702 -0.000001880 19 6 0.000000338 -0.000000146 0.000000281 20 6 -0.000000586 0.000002881 0.000000716 21 6 0.000000243 -0.000001728 0.000004142 22 6 0.000000434 -0.000003113 -0.000002117 23 6 -0.000000473 0.000001627 0.000000143 24 6 0.000000088 -0.000000765 -0.000001543 25 6 -0.000000106 0.000000430 0.000005234 26 6 0.000000299 -0.000001868 -0.000001941 27 6 -0.000000161 0.000000918 -0.000000866 28 6 0.000000314 -0.000001060 -0.000001822 29 6 -0.000000292 0.000001678 -0.000000647 30 6 -0.000000058 0.000000640 -0.000001088 31 6 -0.000000655 0.000001209 -0.000000617 32 1 0.000000192 -0.000001373 -0.000002245 33 1 0.000000277 -0.000001522 0.000001632 34 1 0.000000532 -0.000002564 0.000001084 35 1 -0.000000426 0.000002187 -0.000002782 36 1 -0.000000343 0.000001772 -0.000003040 37 1 -0.000000223 0.000000721 -0.000004449 38 1 -0.000000352 0.000001760 0.000001910 39 1 -0.000000616 0.000003402 0.000000778 40 1 0.000000155 -0.000001166 -0.000000207 41 1 -0.000000720 0.000004241 0.000000943 42 1 0.000000648 -0.000002912 0.000003762 43 1 0.000000700 -0.000004395 -0.000002339 44 1 -0.000000137 0.000001659 0.000006614 45 1 0.000000492 -0.000003064 -0.000002704 46 1 -0.000000296 0.000001643 -0.000000467 47 1 0.000000249 -0.000001835 -0.000002179 48 1 -0.000000521 0.000002894 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001826 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 0.000000056 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 24 DE= -7.55D-11 DEPred=-1.18D-10 R= 6.40D-01 Trust test= 6.40D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00221 0.00318 0.00371 0.00565 0.00579 Eigenvalues --- 0.00777 0.00918 0.01205 0.01438 0.01487 Eigenvalues --- 0.01666 0.01820 0.01907 0.02077 0.02101 Eigenvalues --- 0.02151 0.02156 0.02163 0.02195 0.02198 Eigenvalues --- 0.02211 0.02213 0.02216 0.02236 0.02249 Eigenvalues --- 0.02255 0.02275 0.02287 0.02302 0.02448 Eigenvalues --- 0.02470 0.02513 0.02708 0.03278 0.03878 Eigenvalues --- 0.04923 0.04968 0.05326 0.05547 0.05610 Eigenvalues --- 0.05688 0.05988 0.06467 0.06569 0.07030 Eigenvalues --- 0.07646 0.08050 0.08426 0.09313 0.12564 Eigenvalues --- 0.14582 0.15020 0.15544 0.15947 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16016 Eigenvalues --- 0.16033 0.16073 0.16163 0.16342 0.17217 Eigenvalues --- 0.17494 0.19398 0.20559 0.21932 0.22244 Eigenvalues --- 0.22689 0.22935 0.23252 0.23832 0.24026 Eigenvalues --- 0.24164 0.24674 0.24739 0.24947 0.25018 Eigenvalues --- 0.25198 0.25465 0.25866 0.26534 0.27329 Eigenvalues --- 0.27935 0.28862 0.29418 0.30330 0.31797 Eigenvalues --- 0.32409 0.32518 0.33583 0.34310 0.34514 Eigenvalues --- 0.34532 0.34587 0.34665 0.34849 0.35068 Eigenvalues --- 0.35362 0.35490 0.35505 0.35565 0.35645 Eigenvalues --- 0.35730 0.35743 0.36007 0.36071 0.36185 Eigenvalues --- 0.36365 0.40308 0.41241 0.42000 0.42659 Eigenvalues --- 0.42961 0.43459 0.44274 0.45602 0.46152 Eigenvalues --- 0.46482 0.46837 0.47393 0.47646 0.47792 Eigenvalues --- 0.47902 0.48810 0.49526 0.49991 0.51892 Eigenvalues --- 0.52736 0.53633 0.54730 0.56362 0.61154 Eigenvalues --- 0.64695 0.65247 1.28649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.65353806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21315421D-03 Quartic linear search produced a step of -0.21234. Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91082 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 -0.00000 0.00000 0.00000 1.96074 A17 1.85602 -0.00000 -0.00000 0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89677 -0.00000 0.00000 -0.00000 0.00000 1.89677 A23 1.87800 -0.00000 0.00000 -0.00000 0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 -0.00000 0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 -0.00000 0.00000 2.14462 A28 2.10710 0.00000 -0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 0.00000 0.00000 -0.00000 0.00000 1.89797 A35 1.89214 0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 -0.00000 -0.00000 -0.00000 2.18403 A39 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0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 0.00000 -0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 0.00000 2.25130 A60 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 -0.00000 0.00000 -0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A64 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A65 2.07749 0.00000 -0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 0.00000 2.00259 A67 2.12367 0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 -0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10183 0.00000 0.00000 -0.00000 0.00000 2.10183 A71 2.07405 0.00000 -0.00000 0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 0.00000 2.10753 A73 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A74 2.09789 0.00000 -0.00000 0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 0.00000 -0.00000 2.08851 A76 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-3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 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 0.000015 0.000004 NO Predicted change in Energy=-2.399637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700851 2.596250 2 9 0 -3.549682 -1.000778 1.766254 3 9 0 -6.991780 -0.957078 -1.399327 4 8 0 -0.814821 0.236812 -1.265368 5 7 0 -2.119604 2.019189 0.700815 6 7 0 1.555886 -1.052526 0.249813 7 7 0 -1.849206 2.725851 -0.421415 8 7 0 -3.659214 3.572151 0.623406 9 7 0 8.633527 0.989597 -1.670709 10 6 0 -1.514225 -0.222232 -0.134396 11 6 0 -0.878653 -1.580644 0.289007 12 6 0 -1.367573 0.817609 1.004299 13 6 0 -2.998773 -0.433029 -0.467705 14 6 0 -0.818987 -2.561757 -0.886286 15 6 0 0.489611 -1.408107 0.897894 16 6 0 -3.943031 -0.806607 0.487165 17 6 0 -3.470909 -0.247058 -1.766976 18 6 0 2.659179 -0.984085 1.074747 19 6 0 -5.286093 -0.989010 0.207867 20 6 0 -4.810037 -0.419421 -2.100348 21 6 0 -3.204279 2.529763 1.300517 22 6 0 2.417777 -1.300052 2.383189 23 6 0 -5.695321 -0.787496 -1.100881 24 6 0 3.954263 -0.573957 0.498312 25 6 0 -2.799574 3.644635 -0.421963 26 6 0 5.152421 -0.726568 1.207289 27 6 0 3.990803 -0.017140 -0.785989 28 6 0 6.357908 -0.324057 0.655519 29 6 0 5.190881 0.386873 -1.349353 30 6 0 6.380048 0.235771 -0.627394 31 6 0 7.626288 0.652381 -1.204493 32 1 0 -1.530044 -1.997430 1.061934 33 1 0 -0.313479 1.081797 1.108094 34 1 0 -1.735789 0.429424 1.952789 35 1 0 -0.160504 -2.178863 -1.666723 36 1 0 -1.815192 -2.714663 -1.308054 37 1 0 -0.436342 -3.526914 -0.546358 38 1 0 -1.012992 1.183558 -1.365857 39 1 0 -2.758168 0.034169 -2.532317 40 1 0 -5.982968 -1.275883 0.984878 41 1 0 -5.163909 -0.272618 -3.113443 42 1 0 -3.613706 2.120653 2.212712 43 1 0 3.102705 -1.306853 3.218044 44 1 0 -2.867116 4.390588 -1.200606 45 1 0 5.152872 -1.174039 2.194902 46 1 0 3.064571 0.097075 -1.336379 47 1 0 7.280861 -0.447015 1.210504 48 1 0 5.210587 0.819650 -2.343090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599712 4.266360 6.292705 0.000000 5 N 5.073754 3.507205 6.083326 2.957229 0.000000 6 N 2.560109 5.326264 8.705823 3.094902 4.811244 7 N 5.960504 4.643843 6.400495 2.824451 1.353472 8 N 7.159331 4.714847 5.975899 4.773104 2.188169 9 N 9.347975 12.814245 15.748441 9.486952 11.059567 10 C 3.851004 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106911 6.372568 2.392343 3.829927 12 C 3.663048 2.940869 6.368566 2.407124 1.449637 13 C 5.014877 2.369897 4.133600 2.419628 2.855127 14 C 3.920855 4.114525 6.398561 2.824130 5.019518 15 C 1.745011 4.151609 7.839124 3.014466 4.311983 16 C 5.234332 1.352219 3.588364 3.734407 3.369815 17 C 6.251437 3.613587 3.610516 2.746005 3.612740 18 C 2.534319 6.247272 9.963070 4.362958 5.656522 19 C 6.542723 2.333202 2.343813 4.864703 4.395328 20 C 7.400208 4.108172 2.353828 4.133955 4.586040 21 C 5.943008 3.577840 5.813122 4.189379 1.340465 22 C 1.715535 6.006725 10.147158 5.111127 5.868183 23 C 7.497855 3.587439 1.341132 4.989543 4.889718 24 C 3.981577 7.622272 11.115919 5.148988 6.607365 25 C 7.097780 5.189491 6.301238 4.032845 2.089274 26 C 4.705540 8.724347 12.422930 6.530705 7.789611 27 C 4.968971 8.021247 11.039782 4.836147 6.610166 28 C 6.079533 9.992598 13.521733 7.446638 8.795514 29 C 6.287219 9.382431 12.256668 6.008163 7.766006 30 C 6.759388 10.288739 13.447102 7.223099 8.785717 31 C 8.190411 11.681634 14.707692 8.451551 10.024010 32 H 2.775227 2.359728 6.080353 3.304500 4.075686 33 H 3.334272 3.904268 7.419156 2.568786 2.075251 34 H 3.346336 2.317430 6.386275 3.352882 2.059637 35 H 4.388051 4.965857 6.944824 2.534700 5.202591 36 H 4.787529 3.923929 5.467586 3.116692 5.151463 37 H 3.827510 4.628437 7.092628 3.850436 5.928582 38 H 5.212831 4.584347 6.350539 0.972470 2.488776 39 H 6.458622 4.491695 4.493296 2.328695 3.847235 40 H 6.949126 2.570431 2.608404 5.836232 5.085644 41 H 8.353036 5.191087 2.597651 4.752838 5.391543 42 H 5.823220 3.153849 5.825001 4.845581 2.128019 43 H 2.452407 6.815837 11.105903 6.150683 6.683675 44 H 8.043772 6.191526 6.756469 4.633569 3.130130 45 H 4.439172 8.714827 12.667207 7.041117 8.081950 46 H 4.898325 7.387825 10.111646 3.882557 5.892398 47 H 6.780114 10.858922 14.518253 8.493388 9.731942 48 H 7.108280 9.845963 12.367102 6.148718 8.027201 6 7 8 9 10 6 N 0.000000 7 N 5.130432 0.000000 8 N 6.980292 2.254774 0.000000 9 N 7.612600 10.698739 12.768870 0.000000 10 C 3.203528 2.980903 4.424091 10.334683 0.000000 11 C 2.491470 4.471305 5.864694 10.046302 1.558366 12 C 3.551516 2.430230 3.603360 10.354093 1.549000 13 C 4.652260 3.361870 4.203353 11.780556 1.536038 14 C 3.034554 5.407056 6.926102 10.128053 2.553835 15 C 1.297454 4.929528 6.487763 8.869615 2.547014 16 C 5.509528 4.205696 4.390061 12.886139 2.574282 17 C 5.475845 3.643986 4.509517 12.167824 2.548439 18 C 1.379295 6.027243 7.802889 6.864822 4.411321 19 C 6.842402 5.099840 4.860411 14.184490 3.864204 20 C 6.815354 4.634443 4.967482 13.524028 3.842684 21 C 6.049458 2.199937 1.323639 12.301786 3.533940 22 C 2.314178 6.502372 7.985301 7.766089 4.791720 23 C 7.380692 5.253368 5.111304 14.449866 4.328415 24 C 2.458250 6.739057 8.670115 5.389329 5.516194 25 C 6.440857 1.321879 1.355371 11.803576 4.085031 26 C 3.736051 7.974626 9.821650 4.831790 6.818992 27 C 2.841432 6.462400 8.566923 4.832301 5.547249 28 C 4.873877 8.821476 10.748218 3.509340 7.912320 29 C 4.224025 7.476277 9.610513 3.509752 6.841461 30 C 5.069689 8.600207 10.652827 2.595174 7.922902 31 C 6.470818 9.731263 11.799526 1.160002 9.244406 32 H 3.327965 4.961005 5.978788 10.940194 2.140744 33 H 2.964205 2.720435 4.198896 9.369053 2.164732 34 H 3.991420 3.305039 3.917086 10.998466 2.197746 35 H 2.808511 5.334672 7.110543 9.347413 2.830016 36 H 4.068637 5.512392 6.830445 11.091834 2.771329 37 H 3.274974 6.411620 7.883653 10.194389 3.500353 38 H 3.769562 1.992459 4.082283 9.653284 1.934936 39 H 5.247114 3.539388 4.825743 11.464114 2.713514 40 H 7.577898 5.922797 5.388315 15.027524 4.725740 41 H 7.554826 5.217766 5.568698 13.929964 4.711417 42 H 6.375478 3.227746 2.152861 12.897866 3.925028 43 H 3.356744 7.350496 8.732719 7.730691 5.807866 44 H 7.161994 2.101102 2.150413 12.002189 4.923944 45 H 4.091021 8.431095 10.131574 5.633758 7.126132 46 H 2.472593 5.647374 7.818325 5.649924 4.744691 47 H 5.836516 9.802468 11.669774 3.492127 8.900159 48 H 4.856442 7.560894 9.749345 3.492491 7.154506 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075412 0.000000 15 C 1.507534 2.900735 3.870977 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837522 4.492084 17 C 3.567255 3.638337 1.394849 3.628517 4.912767 18 C 3.672808 4.412006 5.890266 4.293289 2.217678 19 C 4.447712 4.387821 2.448947 4.860632 5.831855 20 C 4.744811 4.797878 2.438521 4.689566 6.168729 21 C 4.829817 2.528380 3.456440 6.032852 5.414217 22 C 3.915454 4.551341 6.182099 4.770535 2.436309 23 C 5.075545 5.073218 2.792477 5.193523 6.529444 24 C 4.941083 5.523985 7.021236 5.352791 3.585984 25 C 5.612393 3.475187 4.082784 6.531281 6.171788 26 C 6.160076 6.703433 8.326688 6.588527 4.722501 27 C 5.226066 5.710878 7.009169 5.442354 4.126572 28 C 7.353989 7.817167 9.424488 7.674130 5.972505 29 C 6.587457 6.981299 8.277680 6.710243 5.511262 30 C 7.538428 7.938929 9.403993 7.727826 6.302863 31 C 8.919134 9.262591 10.705741 9.041825 7.719960 32 H 1.093361 2.820313 2.635206 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184325 2.624645 34 H 2.746493 1.088993 2.863171 4.224694 3.072740 35 H 2.167598 4.191684 3.541377 1.090545 2.755716 36 H 2.171107 4.245501 2.704238 1.092562 3.447522 37 H 2.163665 4.706019 4.018005 1.092473 2.726280 38 H 3.224505 2.424311 2.713551 3.780874 3.754878 39 H 3.755005 3.880101 2.130443 3.634374 4.939086 40 H 5.160538 5.068033 3.424298 5.641049 6.474514 41 H 5.625924 5.705836 3.422496 5.392471 7.024418 42 H 4.988061 2.864140 3.752875 6.272098 5.569390 43 H 4.950296 5.421937 7.181668 5.813775 3.495942 44 H 6.467499 4.458297 4.880755 7.254567 7.021124 45 H 6.338538 6.921012 8.607433 6.861675 4.845929 46 H 4.583190 5.063778 6.148150 4.728001 3.726656 47 H 8.289267 8.742838 10.415732 8.629960 6.866040 48 H 7.054657 7.380868 8.513511 7.064839 6.144468 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630681 6.796806 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512643 4.146244 6.839461 4.231973 4.779333 22 C 6.655696 7.280748 1.367527 8.011142 8.550960 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900728 7.769914 1.475712 9.254231 9.142749 25 C 4.684823 4.171933 7.311851 5.296237 4.834821 26 C 9.124266 9.134440 2.510008 10.489532 10.501684 27 C 8.074027 7.529431 2.484058 9.380462 8.907533 28 C 10.313609 10.123242 3.780474 11.671559 11.503342 29 C 9.392845 8.694991 3.763682 10.681056 10.061434 30 C 10.435265 9.928400 4.269684 11.759957 11.305612 31 C 11.783017 11.147786 5.704833 13.092688 12.514531 32 H 2.751532 3.851427 4.310060 3.981739 4.821669 33 H 4.138269 4.472275 3.620176 5.461276 5.724228 34 H 2.923653 4.159918 4.699437 4.202543 5.157466 35 H 4.563971 3.834149 4.110202 5.585830 4.990172 36 H 3.375083 3.006839 5.356550 4.162097 3.855511 37 H 4.556876 4.632058 4.321599 5.525387 5.585750 38 H 3.997446 2.872092 4.913254 5.045398 4.186474 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647539 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413916 4.632965 7.091082 4.060331 5.146423 43 H 7.573002 8.317812 2.212379 8.918191 9.575193 44 H 5.569291 4.710956 8.037679 6.064265 5.265042 45 H 9.262119 9.535479 2.740317 10.628007 10.875577 46 H 7.297153 6.558684 2.673346 8.561417 7.928421 47 H 11.252924 11.158222 4.654764 12.618533 12.536041 48 H 9.718219 8.765737 4.630848 10.952576 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793351 8.844423 0.000000 24 C 7.843553 2.537866 9.783531 0.000000 25 C 2.091330 7.716189 5.337609 8.016093 0.000000 26 C 8.969214 3.031485 11.090756 1.400543 9.219333 27 C 7.912611 3.763505 9.721810 1.400290 7.723363 28 C 9.999786 4.411580 12.189341 2.421709 10.038474 29 C 9.060491 4.946483 10.952181 2.422041 8.678735 30 C 10.041841 5.207874 12.127894 2.794156 9.794285 31 C 11.273899 6.619066 13.399598 4.229328 10.874950 32 H 4.832749 4.221060 4.846776 5.693994 5.970474 33 H 3.238882 3.841723 6.110487 4.618114 3.884570 34 H 2.644493 4.519784 5.146231 5.958101 4.136263 35 H 6.343519 4.880741 5.735004 4.918781 6.513620 36 H 6.019818 5.791755 4.337314 6.413438 6.495755 37 H 6.910555 4.656948 5.955566 5.393395 7.551918 38 H 3.704532 5.656310 5.087187 5.589062 3.184292 39 H 4.595392 7.261732 3.369126 7.389943 4.182198 40 H 4.722678 8.516360 2.161401 9.973866 6.026998 41 H 5.583595 9.420751 2.144272 9.812066 5.308392 42 H 1.080324 6.936071 4.875485 8.214270 3.150689 43 H 7.627226 1.079887 9.814689 2.942657 8.520786 44 H 3.135597 8.553191 5.900953 8.606059 1.080414 45 H 9.184772 2.744463 11.344377 2.162216 9.659659 46 H 7.222857 4.025605 8.807589 2.146609 6.914444 47 H 10.899884 5.074687 13.184830 3.404349 11.000988 48 H 9.327933 5.884780 11.093459 3.405005 8.708269 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803790 6.149482 8.073731 7.527951 8.391101 33 H 5.758132 4.829291 6.832909 6.067944 6.966418 34 H 7.024210 6.363504 8.231559 7.673637 8.518313 35 H 6.212590 4.762572 7.163993 5.943151 7.049077 36 H 7.669882 6.423298 8.739002 7.662002 8.736722 37 H 6.492418 5.654693 7.606881 6.901316 7.786369 38 H 6.948524 5.178406 7.790316 6.254840 7.490038 39 H 8.782983 6.971434 9.664029 8.044326 9.336828 40 H 11.151148 10.207670 12.381909 11.535523 12.559009 41 H 11.193814 9.449395 12.122705 10.524667 11.819554 42 H 9.271597 8.449315 10.384341 9.654794 10.559077 43 H 2.929369 4.299345 4.257789 5.300028 5.282808 44 H 9.813064 8.162783 10.524929 8.999066 10.153873 45 H 1.084255 3.402137 2.131731 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280842 3.311163 0.000000 34 H 9.882642 2.593371 1.778220 0.000000 35 H 8.298417 3.058451 4.284263 4.731337 0.000000 36 H 10.024432 2.492503 4.744051 4.530417 1.775870 37 H 9.105254 2.474290 4.898217 4.856636 1.774414 38 H 8.657098 4.034873 2.572957 3.479162 3.481828 39 H 10.487241 4.307473 4.508505 4.617106 3.520599 40 H 13.918455 4.511663 6.141412 4.677976 6.461226 41 H 12.964908 5.797735 6.571338 6.157238 5.546245 42 H 11.839365 4.756527 3.631928 2.540549 6.742437 43 H 6.622706 5.156363 4.672029 5.294011 5.938846 44 H 11.139378 6.907505 4.774857 5.187931 7.120443 45 H 4.583609 6.828101 6.012566 7.076960 6.644831 46 H 4.597284 5.590111 4.284431 5.828597 3.961076 47 H 2.675855 8.947509 7.747371 9.089506 8.164046 48 H 2.675816 8.060164 6.518796 8.176735 6.188471 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980325 4.815875 0.000000 39 H 3.153426 4.692144 2.393191 0.000000 40 H 4.969707 6.178745 6.022912 4.948357 0.000000 41 H 4.520721 6.287309 4.733352 2.493876 4.298097 42 H 6.245856 7.042949 4.521948 5.253633 4.319426 43 H 6.830315 5.623545 6.644792 8.319545 9.356145 44 H 7.183501 8.308042 3.708117 4.556722 6.825963 45 H 7.949726 6.655062 7.500344 9.294672 11.201852 46 H 5.631940 5.100375 4.219933 5.944620 9.440933 47 H 9.706881 8.492796 8.836539 10.724847 13.291618 48 H 7.932480 7.349059 6.310337 8.009609 11.864330 41 42 43 44 45 41 H 0.000000 42 H 6.041424 0.000000 43 H 10.463952 7.607146 0.000000 44 H 5.538926 4.166622 9.360773 0.000000 45 H 11.637314 9.365266 2.295135 10.335123 0.000000 46 H 8.426299 7.828812 4.766051 7.323770 4.294960 47 H 13.175707 11.237835 4.714502 11.497709 2.454779 48 H 10.460242 10.015792 6.315963 8.905401 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478097 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833804 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8967104808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8545946288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2532. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2755 1937. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000003425 -0.000002272 2 9 0.000000378 -0.000002289 -0.000000348 3 9 -0.000000400 0.000002044 0.000000455 4 8 -0.000000260 0.000001664 0.000000565 5 7 0.000000208 -0.000000969 0.000003253 6 7 -0.000000019 -0.000000351 -0.000001565 7 7 -0.000000240 0.000000393 0.000004040 8 7 0.000000282 -0.000000720 0.000005610 9 7 -0.000000504 0.000001923 -0.000000525 10 6 -0.000000071 0.000000188 0.000000268 11 6 0.000000048 -0.000000353 -0.000001796 12 6 0.000000332 -0.000001352 0.000001446 13 6 -0.000000136 0.000000593 0.000000340 14 6 -0.000000258 0.000001166 -0.000003101 15 6 0.000000290 -0.000001391 -0.000001945 16 6 0.000000237 -0.000000556 -0.000000054 17 6 -0.000000511 0.000002461 0.000000517 18 6 0.000000294 -0.000001497 -0.000001805 19 6 -0.000000153 -0.000000162 -0.000000104 20 6 -0.000000440 0.000002913 0.000000673 21 6 0.000000494 -0.000001619 0.000004235 22 6 0.000000536 -0.000003325 -0.000002236 23 6 -0.000000173 0.000001562 0.000000562 24 6 0.000000097 -0.000000808 -0.000001584 25 6 0.000000102 0.000000780 0.000005794 26 6 0.000000228 -0.000001839 -0.000002132 27 6 -0.000000204 0.000000941 -0.000000739 28 6 0.000000090 -0.000001182 -0.000001713 29 6 -0.000000426 0.000001652 -0.000000588 30 6 -0.000000229 0.000000592 -0.000000986 31 6 0.000000133 0.000001459 -0.000000975 32 1 0.000000232 -0.000001425 -0.000002165 33 1 0.000000313 -0.000001525 0.000001648 34 1 0.000000443 -0.000002582 0.000001099 35 1 -0.000000465 0.000002170 -0.000002725 36 1 -0.000000384 0.000001741 -0.000003054 37 1 -0.000000201 0.000000701 -0.000004472 38 1 -0.000000270 0.000001840 0.000001961 39 1 -0.000000552 0.000003430 0.000000815 40 1 0.000000236 -0.000001175 -0.000000156 41 1 -0.000000728 0.000004263 0.000000977 42 1 0.000000564 -0.000002854 0.000003815 43 1 0.000000727 -0.000004382 -0.000002344 44 1 -0.000000159 0.000001650 0.000006638 45 1 0.000000512 -0.000003162 -0.000002670 46 1 -0.000000296 0.000001699 -0.000000458 47 1 0.000000314 -0.000001897 -0.000002193 48 1 -0.000000512 0.000003015 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000087 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -6.09D-11 DEPred=-2.40D-12 R= 2.54D+01 Trust test= 2.54D+01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00215 0.00319 0.00392 0.00560 0.00599 Eigenvalues --- 0.00781 0.00918 0.01158 0.01453 0.01487 Eigenvalues --- 0.01646 0.01825 0.01904 0.02079 0.02101 Eigenvalues --- 0.02152 0.02159 0.02164 0.02195 0.02199 Eigenvalues --- 0.02210 0.02214 0.02219 0.02235 0.02250 Eigenvalues --- 0.02255 0.02276 0.02287 0.02303 0.02454 Eigenvalues --- 0.02470 0.02513 0.02710 0.03321 0.03877 Eigenvalues --- 0.04933 0.05001 0.05354 0.05563 0.05611 Eigenvalues --- 0.05687 0.05963 0.06471 0.06584 0.07004 Eigenvalues --- 0.07666 0.08169 0.08384 0.09329 0.12540 Eigenvalues --- 0.14720 0.15078 0.15558 0.15945 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16018 Eigenvalues --- 0.16031 0.16064 0.16157 0.16319 0.17222 Eigenvalues --- 0.17524 0.19402 0.20400 0.21946 0.22242 Eigenvalues --- 0.22746 0.23011 0.23242 0.23821 0.23998 Eigenvalues --- 0.24161 0.24681 0.24756 0.24927 0.25016 Eigenvalues --- 0.25191 0.25448 0.25855 0.26535 0.27266 Eigenvalues --- 0.27929 0.28898 0.29401 0.30367 0.31812 Eigenvalues --- 0.32445 0.32574 0.33380 0.34346 0.34514 Eigenvalues --- 0.34529 0.34570 0.34672 0.34847 0.35094 Eigenvalues --- 0.35385 0.35488 0.35509 0.35560 0.35642 Eigenvalues --- 0.35725 0.35746 0.36010 0.36070 0.36190 Eigenvalues --- 0.36342 0.40346 0.41189 0.42020 0.42663 Eigenvalues --- 0.43075 0.43468 0.44225 0.45566 0.45924 Eigenvalues --- 0.46488 0.46825 0.47378 0.47638 0.47756 Eigenvalues --- 0.47907 0.48838 0.49501 0.49950 0.51836 Eigenvalues --- 0.52723 0.53632 0.54701 0.56332 0.61049 Eigenvalues --- 0.64671 0.65227 1.28655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.41124030D-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= 2.14805677D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011041 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 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 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D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00001 0.00001 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00001 -0.00001 3.13284 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00001 -0.00001 -0.00717 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12351 0.00000 0.00000 -0.00001 -0.00001 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000708 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-1.390675D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700904 2.596250 2 9 0 -3.549666 -1.000718 1.766283 3 9 0 -6.991801 -0.957065 -1.399257 4 8 0 -0.814823 0.236744 -1.265407 5 7 0 -2.119550 2.019195 0.700747 6 7 0 1.555872 -1.052540 0.249818 7 7 0 -1.849164 2.725819 -0.421510 8 7 0 -3.659136 3.572183 0.623322 9 7 0 8.633489 0.989728 -1.670645 10 6 0 -1.514221 -0.222259 -0.134414 11 6 0 -0.878664 -1.580670 0.289016 12 6 0 -1.367537 0.817610 1.004252 13 6 0 -2.998776 -0.433045 -0.467699 14 6 0 -0.819007 -2.561806 -0.886257 15 6 0 0.489602 -1.408136 0.897899 16 6 0 -3.943029 -0.806579 0.487194 17 6 0 -3.470924 -0.247107 -1.766970 18 6 0 2.659167 -0.984108 1.074750 19 6 0 -5.286095 -0.988971 0.207917 20 6 0 -4.810059 -0.419461 -2.100321 21 6 0 -3.204205 2.529806 1.300454 22 6 0 2.417773 -1.300096 2.383189 23 6 0 -5.695336 -0.787492 -1.100833 24 6 0 3.954246 -0.573954 0.498323 25 6 0 -2.799516 3.644620 -0.422066 26 6 0 5.152425 -0.726724 1.207231 27 6 0 3.990757 -0.016949 -0.785897 28 6 0 6.357907 -0.324181 0.655473 29 6 0 5.190830 0.387099 -1.349248 30 6 0 6.380019 0.235839 -0.627357 31 6 0 7.626253 0.652483 -1.204442 32 1 0 -1.530060 -1.997433 1.061950 33 1 0 -0.313436 1.081781 1.108025 34 1 0 -1.735746 0.429456 1.952758 35 1 0 -0.160515 -2.178938 -1.666699 36 1 0 -1.815213 -2.714704 -1.308027 37 1 0 -0.436380 -3.526963 -0.546308 38 1 0 -1.012989 1.183488 -1.365923 39 1 0 -2.758188 0.034084 -2.532328 40 1 0 -5.982967 -1.275811 0.984944 41 1 0 -5.163941 -0.272684 -3.113417 42 1 0 -3.613619 2.120730 2.212670 43 1 0 3.102706 -1.306897 3.218040 44 1 0 -2.867060 4.390551 -1.200730 45 1 0 5.152894 -1.174351 2.194772 46 1 0 3.064507 0.097386 -1.336233 47 1 0 7.280879 -0.447264 1.210400 48 1 0 5.210515 0.820024 -2.342920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447636 0.000000 3 F 8.755581 4.676628 0.000000 4 O 4.599739 4.266359 6.292706 0.000000 5 N 5.073791 3.507203 6.083335 2.957230 0.000000 6 N 2.560110 5.326244 8.705819 3.094892 4.811198 7 N 5.960548 4.643837 6.400495 2.824450 1.353472 8 N 7.159367 4.714845 5.975915 4.773109 2.188170 9 N 9.347969 12.814196 15.748439 9.486928 11.059438 10 C 3.851024 2.891658 5.669537 1.406764 2.467395 11 C 2.834447 3.106914 6.372566 2.392342 3.829928 12 C 3.663083 2.940867 6.368569 2.407125 1.449637 13 C 5.014884 2.369896 4.133600 2.419629 2.855133 14 C 3.920837 4.114543 6.398574 2.824120 5.019519 15 C 1.745011 4.151598 7.839119 3.014473 4.311977 16 C 5.234330 1.352218 3.588364 3.734408 3.369819 17 C 6.251443 3.613586 3.610516 2.746006 3.612751 18 C 2.534318 6.247247 9.963063 4.362960 5.656488 19 C 6.542716 2.333202 2.343813 4.864703 4.395333 20 C 7.400209 4.108172 2.353828 4.133956 4.586051 21 C 5.943039 3.577840 5.813139 4.189382 1.340465 22 C 1.715535 6.006707 10.147150 5.111145 5.868186 23 C 7.497850 3.587439 1.341131 4.989544 4.889727 24 C 3.981575 7.622240 11.115913 5.148980 6.607299 25 C 7.097822 5.189486 6.301243 4.032847 2.089274 26 C 4.705541 8.724333 12.422924 6.530716 7.789623 27 C 4.968963 8.021185 11.039774 4.836103 6.609982 28 C 6.079533 9.992577 13.521729 7.446641 8.795496 29 C 6.287211 9.382368 12.256662 6.008119 7.765815 30 C 6.759382 10.288694 13.447097 7.223078 8.785607 31 C 8.190404 11.681586 14.707689 8.451528 10.023888 32 H 2.775225 2.359731 6.080339 3.304497 4.075693 33 H 3.334319 3.904265 7.419158 2.568785 2.075252 34 H 3.346362 2.317429 6.386279 3.352883 2.059638 35 H 4.388033 4.965875 6.944852 2.534694 5.202590 36 H 4.787516 3.923959 5.467603 3.116671 5.151466 37 H 3.827478 4.628449 7.092633 3.850430 5.928582 38 H 5.212870 4.584343 6.350533 0.972470 2.488777 39 H 6.458633 4.491694 4.493296 2.328697 3.847246 40 H 6.949116 2.570432 2.608402 5.836233 5.085649 41 H 8.353038 5.191088 2.597652 4.752839 5.391556 42 H 5.823241 3.153853 5.825028 4.845584 2.128018 43 H 2.452409 6.815819 11.105894 6.150704 6.683683 44 H 8.043816 6.191519 6.756471 4.633570 3.130130 45 H 4.439176 8.714832 12.667197 7.041142 8.082036 46 H 4.898312 7.387741 10.111636 3.882479 5.892122 47 H 6.780117 10.858914 14.518250 8.493402 9.731970 48 H 7.108270 9.845884 12.367096 6.148655 8.026941 6 7 8 9 10 6 N 0.000000 7 N 5.130395 0.000000 8 N 6.980249 2.254774 0.000000 9 N 7.612601 10.698615 12.768712 0.000000 10 C 3.203510 2.980902 4.424095 10.334647 0.000000 11 C 2.491470 4.471304 5.864697 10.046306 1.558366 12 C 3.551472 2.430231 3.603361 10.353995 1.549001 13 C 4.652250 3.361869 4.203361 11.780533 1.536038 14 C 3.034568 5.407051 6.926109 10.128097 2.553835 15 C 1.297455 4.929528 6.487757 8.869615 2.547014 16 C 5.509515 4.205693 4.390066 12.886108 2.574283 17 C 5.475841 3.643990 4.509534 12.167821 2.548439 18 C 1.379295 6.027222 7.802854 6.864820 4.411310 19 C 6.842391 5.099837 4.860420 14.184466 3.864204 20 C 6.815352 4.634446 4.967501 13.524031 3.842685 21 C 6.049411 2.199936 1.323639 12.301637 3.533943 22 C 2.314180 6.502390 7.985303 7.766079 4.791726 23 C 7.380687 5.253368 5.111319 14.449859 4.328415 24 C 2.458250 6.739003 8.670044 5.389327 5.516174 25 C 6.440819 1.321879 1.355371 11.803432 4.085031 26 C 3.736039 7.974653 9.821668 4.831789 6.818993 27 C 2.841447 6.462216 8.566717 4.832301 5.547195 28 C 4.873869 8.821474 10.748201 3.509338 7.912313 29 C 4.224037 7.476083 9.610291 3.509753 6.841406 30 C 5.069689 8.600106 10.652700 2.595174 7.922870 31 C 6.470819 9.731148 11.799381 1.160002 9.244371 32 H 3.327967 4.961007 5.978794 10.940199 2.140744 33 H 2.964146 2.720440 4.198898 9.368935 2.164731 34 H 3.991374 3.305041 3.917086 10.998363 2.197747 35 H 2.808521 5.334667 7.110551 9.347458 2.830019 36 H 4.068646 5.512382 6.830454 11.091875 2.771325 37 H 3.275005 6.411616 7.883658 10.194467 3.500352 38 H 3.769548 1.992459 4.082286 9.653235 1.934934 39 H 5.247114 3.539395 4.825762 11.464120 2.713514 40 H 7.577886 5.922794 5.388321 15.027495 4.725741 41 H 7.554827 5.217771 5.568721 13.929980 4.711417 42 H 6.375427 3.227745 2.152861 12.897711 3.925032 43 H 3.356744 7.350519 8.732725 7.730672 5.807874 44 H 7.161959 2.101102 2.150414 12.002043 4.923943 45 H 4.090996 8.431197 10.131679 5.633758 7.126150 46 H 2.472624 5.647083 7.818021 5.649926 4.744607 47 H 5.836504 9.802513 11.669813 3.492123 8.900165 48 H 4.856460 7.560618 9.749035 3.492492 7.154434 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526764 2.528185 0.000000 14 C 1.532141 3.910929 3.075420 0.000000 15 C 1.507534 2.900727 3.870974 2.495322 0.000000 16 C 3.166832 3.088446 1.393901 3.837538 4.492078 17 C 3.567251 3.638342 1.394848 3.628519 4.912767 18 C 3.672807 4.411972 5.890258 4.293294 2.217676 19 C 4.447712 4.387822 2.448947 4.860649 5.831848 20 C 4.744808 4.797882 2.438521 4.689572 6.168728 21 C 4.829820 2.528379 3.456450 6.032859 5.414208 22 C 3.915454 4.551342 6.182099 4.770528 2.436309 23 C 5.075544 5.073222 2.792477 5.193536 6.529440 24 C 4.941083 5.523928 7.021223 5.352809 3.585983 25 C 5.612394 3.475188 4.082785 6.531280 6.171786 26 C 6.160062 6.703437 8.326687 6.588491 4.722491 27 C 5.226081 5.710730 7.009134 5.442445 4.126580 28 C 7.353979 7.817148 9.424483 7.674112 5.972498 29 C 6.587471 6.981151 8.277645 6.710331 5.511268 30 C 7.538429 7.938842 9.403972 7.727860 6.302862 31 C 8.919137 9.262497 10.705718 9.041865 7.719960 32 H 1.093360 2.820321 2.635197 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184315 2.624635 34 H 2.746494 1.088993 2.863174 4.224697 3.072725 35 H 2.167598 4.191679 3.541394 1.090545 2.755712 36 H 2.171107 4.245502 2.704245 1.092562 3.447521 37 H 2.163663 4.706018 4.018007 1.092473 2.726281 38 H 3.224505 2.424314 2.713546 3.780864 3.754888 39 H 3.755000 3.880106 2.130443 3.634366 4.939089 40 H 5.160540 5.068035 3.424299 5.641069 6.474507 41 H 5.625920 5.705841 3.422496 5.392473 7.024418 42 H 4.988064 2.864137 3.752889 6.272109 5.569375 43 H 4.950297 5.421942 7.181669 5.813767 3.495943 44 H 6.467499 4.458298 4.880754 7.254563 7.021125 45 H 6.338509 6.921074 8.607440 6.861588 4.845909 46 H 4.583220 5.063557 6.148098 4.728157 3.726671 47 H 8.289251 8.742854 10.415734 8.629914 6.866030 48 H 7.054681 7.380673 8.513466 7.064969 6.144480 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630666 6.796805 0.000000 19 C 1.383868 2.783054 7.992410 0.000000 20 C 2.756236 1.390723 8.135677 2.424648 0.000000 21 C 3.512651 4.146260 6.839420 4.231984 4.779352 22 C 6.655686 7.280752 1.367527 8.011130 8.550961 23 C 2.364905 2.384065 8.635366 1.385965 1.384969 24 C 7.900708 7.769912 1.475711 9.254214 9.142749 25 C 4.684821 4.171942 7.311826 5.296237 4.834829 26 C 9.124259 9.134443 2.510006 10.489523 10.501685 27 C 8.073985 7.529420 2.484057 9.380431 8.907530 28 C 10.313598 10.123245 3.780473 11.671548 11.503344 29 C 9.392803 8.694980 3.763680 10.681024 10.061432 30 C 10.435237 9.928395 4.269681 11.759934 11.305613 31 C 11.782987 11.147782 5.704831 13.092665 12.514533 32 H 2.751526 3.851413 4.310060 3.981729 4.821654 33 H 4.138270 4.472278 3.620135 5.461277 5.724231 34 H 2.923655 4.159923 4.699395 4.202545 5.157471 35 H 4.563993 3.834166 4.110202 5.585856 4.990195 36 H 3.375108 3.006832 5.356553 4.162123 3.855512 37 H 4.556885 4.632054 4.321614 5.525396 5.585749 38 H 3.997442 2.872087 4.913256 5.045393 4.186469 39 H 3.350832 1.082975 6.587523 3.865993 2.145346 40 H 2.151577 3.865440 8.647522 1.082441 3.409972 41 H 3.839280 2.163303 8.902128 3.399890 1.083115 42 H 3.413930 4.632985 7.091032 4.060351 5.146448 43 H 7.572993 8.317817 2.212377 8.918178 9.575195 44 H 5.569287 4.710961 8.037658 6.064262 5.265047 45 H 9.262121 9.535482 2.740314 10.628004 10.875575 46 H 7.297095 6.558664 2.673344 8.561375 7.928414 47 H 11.252921 11.158228 4.654763 12.618528 12.536045 48 H 9.718166 8.765722 4.630847 10.952537 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888186 0.000000 23 C 4.793368 8.844417 0.000000 24 C 7.843479 2.537863 9.783524 0.000000 25 C 2.091330 7.716202 5.337613 8.016033 0.000000 26 C 8.969222 3.031493 11.090751 1.400543 9.219361 27 C 7.912415 3.763489 9.721797 1.400290 7.723165 28 C 9.999761 4.411583 12.189337 2.421708 10.038469 29 C 9.060283 4.946468 10.952168 2.422041 8.678521 30 C 10.041717 5.207866 12.127885 2.794154 9.794171 31 C 11.273760 6.619057 13.399590 4.229326 10.874818 32 H 4.832757 4.221059 4.846763 5.693995 5.970476 33 H 3.238881 3.841730 6.110489 4.618041 3.884574 34 H 2.644493 4.519772 5.146235 5.958038 4.136264 35 H 6.343525 4.880729 5.735031 4.918795 6.513622 36 H 6.019830 5.791749 4.337330 6.413452 6.495751 37 H 6.910559 4.656939 5.955570 5.393432 7.551917 38 H 3.704534 5.656338 5.087181 5.589046 3.184292 39 H 4.595408 7.261744 3.369126 7.389948 4.182210 40 H 4.722688 8.516344 2.161401 9.973846 6.026996 41 H 5.583616 9.420756 2.144272 9.812072 5.308404 42 H 1.080324 6.936052 4.875510 8.214188 3.150688 43 H 7.627224 1.079887 9.814682 2.942649 8.520805 44 H 3.135596 8.553210 5.900954 8.606004 1.080414 45 H 9.184862 2.744485 11.344372 2.162215 9.659770 46 H 7.222572 4.025583 8.807570 2.146609 6.914141 47 H 10.899910 5.074697 13.184829 3.404349 11.001037 48 H 9.327650 5.884762 11.093444 3.405005 8.707963 26 27 28 29 30 26 C 0.000000 27 C 2.413672 0.000000 28 C 1.385520 2.788429 0.000000 29 C 2.788845 1.385926 2.426292 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720235 2.453947 2.454116 1.435173 32 H 6.803779 6.149495 8.073724 7.527963 8.391103 33 H 5.758139 4.829102 6.832887 6.067760 6.966312 34 H 7.024205 6.363360 8.231532 7.673492 8.518222 35 H 6.212545 4.762674 7.163967 5.943249 7.049110 36 H 7.669847 6.423378 8.738982 7.662082 8.736752 37 H 6.492378 5.654834 7.606867 6.901455 7.786433 38 H 6.948551 5.178316 7.790328 6.254748 7.489999 39 H 8.782990 6.971434 9.664037 8.044326 9.336832 40 H 11.151137 10.207634 12.381895 11.535487 12.558982 41 H 11.193817 9.449404 12.122712 10.524679 11.819564 42 H 9.271593 8.449119 10.384305 9.654587 10.558947 43 H 2.929386 4.299316 4.257795 5.300000 5.282792 44 H 9.813099 8.162585 10.524932 8.998848 10.153760 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871833 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408264 2.157667 48 H 3.872903 2.147709 3.408236 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280729 3.311172 0.000000 34 H 9.882544 2.593383 1.778220 0.000000 35 H 8.298457 3.058451 4.284246 4.731336 0.000000 36 H 10.024468 2.492505 4.744042 4.530428 1.775871 37 H 9.105326 2.474286 4.898209 4.856638 1.774415 38 H 8.657052 4.034872 2.572963 3.479164 3.481822 39 H 10.487245 4.307459 4.508509 4.617110 3.520609 40 H 13.918427 4.511657 6.141414 4.677979 6.461254 41 H 12.964921 5.797718 6.571342 6.157244 5.546266 42 H 11.839220 4.756537 3.631923 2.540546 6.742446 43 H 6.622688 5.156364 4.672042 5.294004 5.938833 44 H 11.139245 6.907506 4.774861 5.187932 7.120442 45 H 4.583611 6.828077 6.012647 7.077014 6.644732 46 H 4.597285 5.590134 4.284149 5.828393 3.961265 47 H 2.675853 8.947497 7.747392 9.089513 8.163990 48 H 2.675816 8.060184 6.518557 8.176548 6.188620 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980303 4.815869 0.000000 39 H 3.153404 4.692134 2.393188 0.000000 40 H 4.969739 6.178758 6.022907 4.948357 0.000000 41 H 4.520716 6.287305 4.733347 2.493876 4.298096 42 H 6.245878 7.042957 4.521950 5.253652 4.319446 43 H 6.830309 5.623535 6.644823 8.319558 9.356129 44 H 7.183491 8.308038 3.708116 4.556732 6.825959 45 H 7.949642 6.654945 7.500405 9.294677 11.201847 46 H 5.632079 5.100598 4.219772 5.944614 9.440886 47 H 9.706835 8.492741 8.836574 10.724857 13.291611 48 H 7.932601 7.349254 6.310201 8.009607 11.864285 41 42 43 44 45 41 H 0.000000 42 H 6.041451 0.000000 43 H 10.463957 7.607130 0.000000 44 H 5.538935 4.166622 9.360798 0.000000 45 H 11.637309 9.365342 2.295194 10.335242 0.000000 46 H 8.426310 7.828538 4.766012 7.323463 4.294959 47 H 13.175712 11.237848 4.714521 11.497767 2.454784 48 H 10.460259 10.015517 6.315927 8.905081 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8984084937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8562926178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000005 0.000003 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1454 420. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 -0.000003500 -0.000002479 2 9 0.000000410 -0.000002290 -0.000000210 3 9 -0.000000707 0.000002039 0.000000310 4 8 -0.000000701 0.000002053 0.000000337 5 7 -0.000000832 -0.000000775 0.000003207 6 7 -0.000000384 -0.000000664 -0.000001116 7 7 0.000000081 0.000000506 0.000003908 8 7 0.000000525 -0.000001273 0.000005381 9 7 -0.000000776 0.000001764 -0.000000428 10 6 0.000000004 0.000000043 0.000000591 11 6 0.000000058 -0.000000121 -0.000001699 12 6 0.000000587 -0.000001492 0.000001068 13 6 -0.000000197 0.000000629 0.000000468 14 6 -0.000000318 0.000001040 -0.000003110 15 6 0.000000474 -0.000001139 -0.000002177 16 6 0.000000959 -0.000000283 -0.000000145 17 6 -0.000000647 0.000002610 0.000000295 18 6 0.000000723 -0.000001217 -0.000001400 19 6 -0.000000941 -0.000000157 -0.000000712 20 6 -0.000000276 0.000002844 0.000000606 21 6 0.000000788 -0.000001668 0.000004684 22 6 0.000000639 -0.000003421 -0.000002397 23 6 0.000000324 0.000001455 0.000001192 24 6 0.000000026 -0.000001006 -0.000001687 25 6 0.000000335 0.000000724 0.000005804 26 6 0.000000195 -0.000001627 -0.000002409 27 6 -0.000000207 0.000000951 -0.000000660 28 6 -0.000000234 -0.000000996 -0.000002112 29 6 -0.000000051 0.000001393 -0.000000250 30 6 -0.000000128 0.000000586 -0.000001036 31 6 0.000000291 0.000001609 -0.000000988 32 1 0.000000190 -0.000001519 -0.000001973 33 1 0.000000375 -0.000001447 0.000001661 34 1 0.000000274 -0.000002574 0.000001064 35 1 -0.000000500 0.000002175 -0.000002645 36 1 -0.000000461 0.000001676 -0.000003152 37 1 -0.000000168 0.000000631 -0.000004564 38 1 -0.000000081 0.000001943 0.000001902 39 1 -0.000000466 0.000003447 0.000000872 40 1 0.000000386 -0.000001166 -0.000000074 41 1 -0.000000727 0.000004254 0.000001017 42 1 0.000000321 -0.000002884 0.000003848 43 1 0.000000808 -0.000004384 -0.000002370 44 1 -0.000000241 0.000001648 0.000006646 45 1 0.000000458 -0.000003154 -0.000002377 46 1 -0.000000339 0.000001623 -0.000000532 47 1 0.000000295 -0.000001831 -0.000002111 48 1 -0.000000511 0.000002943 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000154 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= 9.78D-11 DEPred=-1.39D-10 R=-7.03D-01 Trust test=-7.03D-01 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00322 0.00365 0.00554 0.00576 Eigenvalues --- 0.00787 0.00925 0.01193 0.01449 0.01498 Eigenvalues --- 0.01656 0.01823 0.01903 0.02081 0.02101 Eigenvalues --- 0.02151 0.02161 0.02163 0.02196 0.02198 Eigenvalues --- 0.02210 0.02214 0.02217 0.02236 0.02251 Eigenvalues --- 0.02255 0.02277 0.02287 0.02305 0.02460 Eigenvalues --- 0.02470 0.02512 0.02712 0.03257 0.03881 Eigenvalues --- 0.04927 0.05079 0.05355 0.05565 0.05611 Eigenvalues --- 0.05691 0.05972 0.06485 0.06580 0.07070 Eigenvalues --- 0.07671 0.08317 0.08383 0.09335 0.12558 Eigenvalues --- 0.14718 0.15238 0.15591 0.15945 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16026 Eigenvalues --- 0.16031 0.16066 0.16193 0.16353 0.17202 Eigenvalues --- 0.17546 0.19469 0.20256 0.21941 0.22255 Eigenvalues --- 0.22730 0.22966 0.23298 0.23830 0.24064 Eigenvalues --- 0.24148 0.24689 0.24762 0.24976 0.25021 Eigenvalues --- 0.25187 0.25500 0.25855 0.26555 0.27363 Eigenvalues --- 0.27986 0.28885 0.29401 0.30673 0.31827 Eigenvalues --- 0.32373 0.32874 0.33579 0.34503 0.34518 Eigenvalues --- 0.34534 0.34582 0.34687 0.34872 0.35086 Eigenvalues --- 0.35476 0.35488 0.35518 0.35578 0.35648 Eigenvalues --- 0.35732 0.35740 0.36023 0.36098 0.36207 Eigenvalues --- 0.36379 0.40328 0.41566 0.42012 0.42694 Eigenvalues --- 0.43098 0.43482 0.44339 0.45653 0.46330 Eigenvalues --- 0.46485 0.46829 0.47472 0.47624 0.47805 Eigenvalues --- 0.47919 0.48899 0.49500 0.49982 0.51805 Eigenvalues --- 0.52725 0.53646 0.54720 0.56368 0.61213 Eigenvalues --- 0.64875 0.65352 1.28838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.23113541D-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: 0.71333 0.28667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 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-3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00320 0.00000 -0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.046109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700898 2.596248 2 9 0 -3.549667 -1.000743 1.766275 3 9 0 -6.991799 -0.957065 -1.399270 4 8 0 -0.814825 0.236758 -1.265401 5 7 0 -2.119564 2.019191 0.700759 6 7 0 1.555875 -1.052538 0.249817 7 7 0 -1.849169 2.725823 -0.421490 8 7 0 -3.659143 3.572184 0.623341 9 7 0 8.633496 0.989705 -1.670659 10 6 0 -1.514223 -0.222256 -0.134412 11 6 0 -0.878661 -1.580666 0.289013 12 6 0 -1.367547 0.817606 1.004261 13 6 0 -2.998776 -0.433043 -0.467700 14 6 0 -0.819005 -2.561799 -0.886265 15 6 0 0.489604 -1.408132 0.897896 16 6 0 -3.943028 -0.806591 0.487187 17 6 0 -3.470924 -0.247091 -1.766970 18 6 0 2.659170 -0.984104 1.074749 19 6 0 -5.286095 -0.988984 0.207907 20 6 0 -4.810057 -0.419446 -2.100324 21 6 0 -3.204218 2.529800 1.300467 22 6 0 2.417774 -1.300092 2.383188 23 6 0 -5.695334 -0.787492 -1.100841 24 6 0 3.954249 -0.573955 0.498321 25 6 0 -2.799517 3.644628 -0.422042 26 6 0 5.152422 -0.726678 1.207248 27 6 0 3.990768 -0.017001 -0.785922 28 6 0 6.357905 -0.324140 0.655488 29 6 0 5.190842 0.387039 -1.349275 30 6 0 6.380025 0.235827 -0.627364 31 6 0 7.626260 0.652465 -1.204452 32 1 0 -1.530056 -1.997435 1.061946 33 1 0 -0.313449 1.081781 1.108043 34 1 0 -1.735762 0.429445 1.952761 35 1 0 -0.160519 -2.178922 -1.666708 36 1 0 -1.815211 -2.714702 -1.308030 37 1 0 -0.436368 -3.526954 -0.546323 38 1 0 -1.012985 1.183505 -1.365905 39 1 0 -2.758187 0.034113 -2.532324 40 1 0 -5.982965 -1.275835 0.984931 41 1 0 -5.163939 -0.272658 -3.113418 42 1 0 -3.613640 2.120718 2.212676 43 1 0 3.102706 -1.306894 3.218040 44 1 0 -2.867056 4.390566 -1.200700 45 1 0 5.152887 -1.174261 2.194810 46 1 0 3.064524 0.097298 -1.336273 47 1 0 7.280871 -0.447186 1.210433 48 1 0 5.210533 0.819924 -2.342965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447633 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599736 4.266360 6.292705 0.000000 5 N 5.073786 3.507209 6.083328 2.957227 0.000000 6 N 2.560109 5.326245 8.705822 3.094898 4.811208 7 N 5.960538 4.643846 6.400497 2.824446 1.353472 8 N 7.159361 4.714864 5.975922 4.773107 2.188169 9 N 9.347971 12.814205 15.748441 9.486935 11.059465 10 C 3.851020 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106909 6.372568 2.392343 3.829928 12 C 3.663077 2.940868 6.368565 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419628 2.855129 14 C 3.920840 4.114533 6.398572 2.824125 5.019518 15 C 1.745011 4.151597 7.839121 3.014474 4.311979 16 C 5.234329 1.352219 3.588365 3.734407 3.369819 17 C 6.251444 3.613587 3.610516 2.746004 3.612740 18 C 2.534319 6.247250 9.963066 4.362964 5.656496 19 C 6.542716 2.333202 2.343813 4.864702 4.395331 20 C 7.400210 4.108172 2.353828 4.133954 4.586040 21 C 5.943037 3.577855 5.813138 4.189381 1.340465 22 C 1.715535 6.006708 10.147153 5.111145 5.868189 23 C 7.497850 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622245 11.115916 5.148985 6.607314 25 C 7.097814 5.189502 6.301252 4.032844 2.089274 26 C 4.705541 8.724332 12.422927 6.530715 7.789616 27 C 4.968965 8.021198 11.039778 4.836117 6.610027 28 C 6.079533 9.992578 13.521731 7.446642 8.795495 29 C 6.287213 9.382382 12.256665 6.008133 7.765861 30 C 6.759384 10.288702 13.447100 7.223085 8.785631 31 C 8.190407 11.681595 14.707691 8.451536 10.023915 32 H 2.775223 2.359726 6.080345 3.304500 4.075691 33 H 3.334309 3.904265 7.419155 2.568789 2.075252 34 H 3.346363 2.317426 6.386270 3.352882 2.059637 35 H 4.388040 4.965864 6.944842 2.534694 5.202587 36 H 4.787516 3.923945 5.467602 3.116682 5.151466 37 H 3.827483 4.628443 7.092638 3.850433 5.928582 38 H 5.212860 4.584348 6.350540 0.972470 2.488773 39 H 6.458633 4.491694 4.493296 2.328693 3.847232 40 H 6.949114 2.570430 2.608405 5.836232 5.085648 41 H 8.353039 5.191087 2.597650 4.752837 5.391543 42 H 5.823244 3.153868 5.825020 4.845584 2.128019 43 H 2.452409 6.815821 11.105897 6.150704 6.683685 44 H 8.043806 6.191536 6.756485 4.633569 3.130130 45 H 4.439175 8.714826 12.667201 7.041138 8.082009 46 H 4.898316 7.387761 10.111640 3.882502 5.892193 47 H 6.780116 10.858911 14.518251 8.493400 9.731956 48 H 7.108273 9.845902 12.367099 6.148672 8.027006 6 7 8 9 10 6 N 0.000000 7 N 5.130399 0.000000 8 N 6.980257 2.254773 0.000000 9 N 7.612601 10.698635 12.768735 0.000000 10 C 3.203514 2.980901 4.424098 10.334655 0.000000 11 C 2.491471 4.471303 5.864701 10.046306 1.558367 12 C 3.551482 2.430230 3.603360 10.354018 1.549000 13 C 4.652253 3.361870 4.203367 11.780538 1.536038 14 C 3.034569 5.407051 6.926112 10.128091 2.553835 15 C 1.297454 4.929526 6.487760 8.869615 2.547015 16 C 5.509517 4.205698 4.390080 12.886114 2.574282 17 C 5.475845 3.643985 4.509531 12.167823 2.548439 18 C 1.379295 6.027223 7.802859 6.864821 4.411314 19 C 6.842394 5.099843 4.860433 14.184471 3.864204 20 C 6.815355 4.634443 4.967501 13.524032 3.842684 21 C 6.049422 2.199937 1.323639 12.301665 3.533946 22 C 2.314179 6.502385 7.985302 7.766083 4.791726 23 C 7.380689 5.253369 5.111326 14.449862 4.328414 24 C 2.458250 6.739010 8.670054 5.389328 5.516179 25 C 6.440824 1.321879 1.355371 11.803451 4.085034 26 C 3.736042 7.974637 9.821651 4.831790 6.818992 27 C 2.841442 6.462257 8.566762 4.832301 5.547208 28 C 4.873871 8.821463 10.748191 3.509340 7.912314 29 C 4.224033 7.476125 9.610337 3.509752 6.841420 30 C 5.069689 8.600122 10.652719 2.595174 7.922877 31 C 6.470819 9.731166 11.799403 1.160001 9.244379 32 H 3.327966 4.961007 5.978799 10.940197 2.140744 33 H 2.964159 2.720438 4.198894 9.368964 2.164732 34 H 3.991387 3.305040 3.917085 10.998390 2.197745 35 H 2.808527 5.334664 7.110549 9.347455 2.830016 36 H 4.068649 5.512388 6.830462 11.091872 2.771329 37 H 3.274998 6.411616 7.883663 10.194448 3.500353 38 H 3.769547 1.992453 4.082283 9.653239 1.934936 39 H 5.247118 3.539384 4.825752 11.464120 2.713513 40 H 7.577887 5.922800 5.388338 15.027500 4.725740 41 H 7.554831 5.217765 5.568716 13.929979 4.711417 42 H 6.375442 3.227746 2.152861 12.897745 3.925035 43 H 3.356744 7.350514 8.732724 7.730678 5.807874 44 H 7.161962 2.101102 2.150413 12.002059 4.923947 45 H 4.091003 8.431161 10.131639 5.633759 7.126145 46 H 2.472615 5.647154 7.818095 5.649925 4.744629 47 H 5.836507 9.802489 11.669786 3.492126 8.900162 48 H 4.856455 7.560682 9.749105 3.492491 7.154452 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075419 0.000000 15 C 1.507534 2.900730 3.870975 2.495323 0.000000 16 C 3.166830 3.088444 1.393901 3.837531 4.492078 17 C 3.567255 3.638336 1.394849 3.628524 4.912770 18 C 3.672808 4.411981 5.890261 4.293296 2.217677 19 C 4.447711 4.387820 2.448947 4.860643 5.831850 20 C 4.744811 4.797876 2.438521 4.689575 6.168730 21 C 4.829823 2.528380 3.456452 6.032861 5.414212 22 C 3.915454 4.551345 6.182100 4.770531 2.436309 23 C 5.075545 5.073217 2.792477 5.193534 6.529442 24 C 4.941083 5.523942 7.021226 5.352808 3.585983 25 C 5.612396 3.475188 4.082793 6.531284 6.171786 26 C 6.160067 6.703433 8.326686 6.588505 4.722494 27 C 5.226077 5.710768 7.009143 5.442424 4.126577 28 C 7.353982 7.817150 9.424484 7.674122 5.972499 29 C 6.587467 6.981188 8.277654 6.710311 5.511266 30 C 7.538429 7.938863 9.403977 7.727856 6.302862 31 C 8.919137 9.262519 10.705724 9.041860 7.719960 32 H 1.093361 2.820318 2.635201 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184319 2.624638 34 H 2.746494 1.088993 2.863167 4.224696 3.072733 35 H 2.167598 4.191679 3.541386 1.090545 2.755717 36 H 2.171107 4.245502 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726280 38 H 3.224506 2.424311 2.713552 3.780870 3.754884 39 H 3.755005 3.880099 2.130443 3.634377 4.939092 40 H 5.160537 5.068032 3.424298 5.641060 6.474506 41 H 5.625924 5.705834 3.422496 5.392479 7.024421 42 H 4.988069 2.864141 3.752889 6.272112 5.569384 43 H 4.950297 5.421945 7.181670 5.813770 3.495943 44 H 6.467502 4.458298 4.880763 7.254568 7.021123 45 H 6.338518 6.921055 8.607437 6.861616 4.845915 46 H 4.583211 5.063615 6.148113 4.728117 3.726666 47 H 8.289256 8.742845 10.415732 8.629932 6.866033 48 H 7.054674 7.380722 8.513478 7.064938 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630668 6.796808 0.000000 19 C 1.383869 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512659 4.146255 6.839429 4.231990 4.779346 22 C 6.655687 7.280754 1.367527 8.011132 8.550963 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900711 7.769915 1.475711 9.254218 9.142751 25 C 4.684834 4.171942 7.311827 5.296251 4.834832 26 C 9.124258 9.134444 2.510006 10.489524 10.501686 27 C 8.073994 7.529425 2.484057 9.380439 8.907533 28 C 10.313598 10.123246 3.780473 11.671550 11.503345 29 C 9.392813 8.694985 3.763681 10.681033 10.061435 30 C 10.435242 9.928398 4.269682 11.759940 11.305615 31 C 11.782993 11.147785 5.704832 13.092671 12.514534 32 H 2.751526 3.851421 4.310059 3.981732 4.821661 33 H 4.138268 4.472275 3.620145 5.461275 5.724228 34 H 2.923648 4.159914 4.699410 4.202537 5.157461 35 H 4.563982 3.834162 4.110210 5.585844 4.990188 36 H 3.375099 3.006844 5.356556 4.162114 3.855520 37 H 4.556883 4.632063 4.321610 5.525396 5.585757 38 H 3.997447 2.872093 4.913252 5.045400 4.186475 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647524 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413935 4.632977 7.091047 4.060352 5.146438 43 H 7.572994 8.317819 2.212377 8.918181 9.575196 44 H 5.569302 4.710965 8.037657 6.064280 5.265054 45 H 9.262118 9.535484 2.740314 10.628003 10.875577 46 H 7.297110 6.558672 2.673345 8.561386 7.928419 47 H 11.252919 11.158228 4.654763 12.618528 12.536045 48 H 9.718178 8.765727 4.630847 10.952547 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888189 0.000000 23 C 4.793367 8.844419 0.000000 24 C 7.843493 2.537864 9.783526 0.000000 25 C 2.091330 7.716197 5.337623 8.016038 0.000000 26 C 8.969213 3.031491 11.090753 1.400543 9.219340 27 C 7.912461 3.763494 9.721801 1.400290 7.723206 28 C 9.999758 4.411582 12.189338 2.421708 10.038454 29 C 9.060331 4.946473 10.952172 2.422041 8.678565 30 C 10.041741 5.207869 12.127888 2.794155 9.794186 31 C 11.273787 6.619061 13.399593 4.229327 10.874835 32 H 4.832760 4.221058 4.846768 5.693994 5.970480 33 H 3.238879 3.841730 6.110486 4.618059 3.884570 34 H 2.644493 4.519782 5.146225 5.958057 4.136263 35 H 6.343524 4.880738 5.735021 4.918800 6.513620 36 H 6.019834 5.791751 4.337329 6.413453 6.495761 37 H 6.910564 4.656939 5.955575 5.393422 7.551921 38 H 3.704532 5.656329 5.087188 5.589045 3.184290 39 H 4.595398 7.261744 3.369127 7.389949 4.182203 40 H 4.722696 8.516345 2.161401 9.973848 6.027012 41 H 5.583607 9.420758 2.144272 9.812074 5.308402 42 H 1.080324 6.936063 4.875503 8.214209 3.150689 43 H 7.627228 1.079887 9.814684 2.942651 8.520799 44 H 3.135597 8.553202 5.900968 8.606006 1.080414 45 H 9.184831 2.744478 11.344374 2.162215 9.659728 46 H 7.222644 4.025590 8.807576 2.146609 6.914213 47 H 10.899892 5.074693 13.184829 3.404348 11.001006 48 H 9.327717 5.884767 11.093449 3.405004 8.708031 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073725 7.527959 8.391102 33 H 5.758134 4.829152 6.832889 6.067808 6.966338 34 H 7.024208 6.363399 8.231540 7.673532 8.518247 35 H 6.212567 4.762655 7.163984 5.943231 7.049111 36 H 7.669862 6.423363 8.738994 7.662068 8.736751 37 H 6.492391 5.654796 7.606873 6.901418 7.786418 38 H 6.948537 5.178334 7.790317 6.254767 7.490002 39 H 8.782991 6.971437 9.664037 8.044328 9.336834 40 H 11.151136 10.207641 12.381895 11.535494 12.558986 41 H 11.193820 9.449406 12.122714 10.524680 11.819565 42 H 9.271591 8.449169 10.384309 9.654638 10.558976 43 H 2.929381 4.299324 4.257793 5.300008 5.282797 44 H 9.813074 8.162625 10.524913 8.998890 10.153772 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280756 3.311168 0.000000 34 H 9.882571 2.593379 1.778220 0.000000 35 H 8.298456 3.058451 4.284252 4.731335 0.000000 36 H 10.024466 2.492503 4.744047 4.530423 1.775871 37 H 9.105309 2.474290 4.898211 4.856639 1.774414 38 H 8.657057 4.034873 2.572959 3.479161 3.481823 39 H 10.487247 4.307467 4.508506 4.617102 3.520609 40 H 13.918432 4.511656 6.141411 4.677970 6.461241 41 H 12.964922 5.797727 6.571339 6.157233 5.546262 42 H 11.839252 4.756542 3.631923 2.540548 6.742446 43 H 6.622694 5.156362 4.672041 5.294013 5.938842 44 H 11.139259 6.907511 4.774857 5.187931 7.120441 45 H 4.583611 6.828083 6.012621 7.077001 6.644769 46 H 4.597285 5.590127 4.284225 5.828449 3.961221 47 H 2.675854 8.947500 7.747381 9.089511 8.164015 48 H 2.675816 8.060178 6.518619 8.176598 6.188587 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815872 0.000000 39 H 3.153424 4.692147 2.393191 0.000000 40 H 4.969726 6.178755 6.022913 4.948357 0.000000 41 H 4.520728 6.287316 4.733353 2.493877 4.298097 42 H 6.245879 7.042963 4.521949 5.253641 4.319448 43 H 6.830310 5.623534 6.644814 8.319558 9.356129 44 H 7.183505 8.308043 3.708115 4.556727 6.825978 45 H 7.949669 6.654979 7.500382 9.294679 11.201845 46 H 5.632047 5.100536 4.219811 5.944618 9.440897 47 H 9.706853 8.492759 8.836556 10.724857 13.291609 48 H 7.932576 7.349202 6.310231 8.009610 11.864295 41 42 43 44 45 41 H 0.000000 42 H 6.041437 0.000000 43 H 10.463959 7.607140 0.000000 44 H 5.538938 4.166622 9.360789 0.000000 45 H 11.637314 9.365319 2.295176 10.335196 0.000000 46 H 8.426311 7.828611 4.766024 7.323535 4.294959 47 H 13.175715 11.237838 4.714515 11.497731 2.454782 48 H 10.460258 10.015586 6.315938 8.905150 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8977867713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8556709310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2286 2030. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003541 -0.000002365 2 9 0.000000387 -0.000002289 -0.000000366 3 9 -0.000000352 0.000002015 0.000000468 4 8 -0.000000277 0.000001686 0.000000621 5 7 0.000000199 -0.000000856 0.000003366 6 7 -0.000000013 -0.000000441 -0.000001639 7 7 0.000000036 0.000000605 0.000004165 8 7 0.000000259 -0.000000830 0.000005767 9 7 -0.000000356 0.000001934 -0.000000579 10 6 -0.000000009 0.000000145 0.000000162 11 6 0.000000015 -0.000000358 -0.000001780 12 6 0.000000309 -0.000001348 0.000001537 13 6 -0.000000104 0.000000680 0.000000193 14 6 -0.000000274 0.000001146 -0.000003080 15 6 0.000000209 -0.000001180 -0.000001868 16 6 0.000000062 -0.000000573 -0.000000059 17 6 -0.000000380 0.000002415 0.000000619 18 6 0.000000194 -0.000001513 -0.000001799 19 6 0.000000036 -0.000000160 0.000000045 20 6 -0.000000529 0.000002883 0.000000696 21 6 0.000000363 -0.000001686 0.000004222 22 6 0.000000523 -0.000003295 -0.000002115 23 6 -0.000000246 0.000001613 0.000000390 24 6 0.000000151 -0.000000825 -0.000001561 25 6 0.000000009 0.000000627 0.000005585 26 6 0.000000285 -0.000001744 -0.000002029 27 6 -0.000000164 0.000000896 -0.000000909 28 6 0.000000140 -0.000001062 -0.000001855 29 6 -0.000000236 0.000001597 -0.000000539 30 6 -0.000000105 0.000000625 -0.000001081 31 6 -0.000000308 0.000001334 -0.000000759 32 1 0.000000180 -0.000001379 -0.000002174 33 1 0.000000284 -0.000001491 0.000001627 34 1 0.000000470 -0.000002575 0.000001089 35 1 -0.000000442 0.000002200 -0.000002743 36 1 -0.000000374 0.000001756 -0.000003072 37 1 -0.000000219 0.000000705 -0.000004477 38 1 -0.000000277 0.000001801 0.000001935 39 1 -0.000000582 0.000003396 0.000000820 40 1 0.000000205 -0.000001165 -0.000000180 41 1 -0.000000728 0.000004247 0.000000956 42 1 0.000000596 -0.000002854 0.000003756 43 1 0.000000732 -0.000004410 -0.000002342 44 1 -0.000000155 0.000001649 0.000006620 45 1 0.000000481 -0.000003119 -0.000002639 46 1 -0.000000314 0.000001670 -0.000000459 47 1 0.000000276 -0.000001871 -0.000002174 48 1 -0.000000527 0.000002943 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000022 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= -5.18D-11 DEPred=-4.05D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00324 0.00363 0.00547 0.00576 Eigenvalues --- 0.00787 0.00928 0.01204 0.01447 0.01502 Eigenvalues --- 0.01651 0.01822 0.01909 0.02083 0.02101 Eigenvalues --- 0.02151 0.02160 0.02161 0.02195 0.02199 Eigenvalues --- 0.02211 0.02215 0.02217 0.02236 0.02250 Eigenvalues --- 0.02256 0.02276 0.02287 0.02304 0.02457 Eigenvalues --- 0.02469 0.02513 0.02708 0.03292 0.03879 Eigenvalues --- 0.04928 0.05075 0.05361 0.05565 0.05611 Eigenvalues --- 0.05692 0.05995 0.06490 0.06582 0.06978 Eigenvalues --- 0.07673 0.08285 0.08391 0.09336 0.12543 Eigenvalues --- 0.14755 0.15200 0.15599 0.15946 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16021 Eigenvalues --- 0.16034 0.16070 0.16199 0.16350 0.17185 Eigenvalues --- 0.17514 0.19435 0.20291 0.21950 0.22283 Eigenvalues --- 0.22757 0.23048 0.23325 0.23846 0.24059 Eigenvalues --- 0.24171 0.24690 0.24753 0.24987 0.25016 Eigenvalues --- 0.25194 0.25504 0.25864 0.26544 0.27392 Eigenvalues --- 0.27954 0.28877 0.29415 0.30613 0.31846 Eigenvalues --- 0.32438 0.32787 0.33553 0.34484 0.34516 Eigenvalues --- 0.34535 0.34589 0.34681 0.34865 0.35074 Eigenvalues --- 0.35446 0.35489 0.35516 0.35576 0.35649 Eigenvalues --- 0.35735 0.35757 0.36019 0.36092 0.36206 Eigenvalues --- 0.36367 0.40358 0.41389 0.42013 0.42691 Eigenvalues --- 0.43109 0.43497 0.44420 0.45685 0.46295 Eigenvalues --- 0.46480 0.46830 0.47478 0.47631 0.47810 Eigenvalues --- 0.47921 0.48913 0.49506 0.49992 0.51903 Eigenvalues --- 0.52716 0.53658 0.54749 0.56382 0.61144 Eigenvalues --- 0.64921 0.65540 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.21972314D-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= 1.79046145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 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2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.762958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700895 2.596251 2 9 0 -3.549671 -1.000735 1.766276 3 9 0 -6.991794 -0.957074 -1.399278 4 8 0 -0.814824 0.236763 -1.265397 5 7 0 -2.119569 2.019194 0.700762 6 7 0 1.555876 -1.052532 0.249819 7 7 0 -1.849173 2.725828 -0.421486 8 7 0 -3.659155 3.572179 0.623339 9 7 0 8.633498 0.989694 -1.670665 10 6 0 -1.514223 -0.222251 -0.134409 11 6 0 -0.878661 -1.580661 0.289017 12 6 0 -1.367550 0.817611 1.004264 13 6 0 -2.998775 -0.433041 -0.467700 14 6 0 -0.819004 -2.561795 -0.886259 15 6 0 0.489605 -1.408126 0.897900 16 6 0 -3.943029 -0.806588 0.487186 17 6 0 -3.470919 -0.247095 -1.766972 18 6 0 2.659171 -0.984102 1.074751 19 6 0 -5.286095 -0.988984 0.207903 20 6 0 -4.810052 -0.419453 -2.100329 21 6 0 -3.204228 2.529797 1.300466 22 6 0 2.417777 -1.300090 2.383189 23 6 0 -5.695331 -0.787497 -1.100846 24 6 0 3.954251 -0.573954 0.498321 25 6 0 -2.799526 3.644629 -0.422041 26 6 0 5.152425 -0.726690 1.207242 27 6 0 3.990768 -0.016990 -0.785918 28 6 0 6.357908 -0.324155 0.655480 29 6 0 5.190842 0.387048 -1.349272 30 6 0 6.380027 0.235822 -0.627367 31 6 0 7.626262 0.652457 -1.204457 32 1 0 -1.530055 -1.997429 1.061951 33 1 0 -0.313452 1.081788 1.108046 34 1 0 -1.735764 0.429449 1.952764 35 1 0 -0.160519 -2.178919 -1.666703 36 1 0 -1.815210 -2.714700 -1.308023 37 1 0 -0.436366 -3.526950 -0.546316 38 1 0 -1.012986 1.183509 -1.365902 39 1 0 -2.758181 0.034107 -2.532325 40 1 0 -5.982966 -1.275833 0.984927 41 1 0 -5.163931 -0.272670 -3.113425 42 1 0 -3.613651 2.120713 2.212673 43 1 0 3.102710 -1.306895 3.218040 44 1 0 -2.867065 4.390567 -1.200699 45 1 0 5.152892 -1.174282 2.194800 46 1 0 3.064522 0.097319 -1.336265 47 1 0 7.280876 -0.447211 1.210420 48 1 0 5.210531 0.819941 -2.342959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599736 4.266360 6.292705 0.000000 5 N 5.073790 3.507204 6.083331 2.957228 0.000000 6 N 2.560109 5.326249 8.705820 3.094896 4.811210 7 N 5.960542 4.643842 6.400500 2.824449 1.353472 8 N 7.159366 4.714853 5.975918 4.773106 2.188169 9 N 9.347971 12.814210 15.748439 9.486935 11.059475 10 C 3.851022 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106912 6.372566 2.392343 3.829927 12 C 3.663081 2.940867 6.368567 2.407125 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855129 14 C 3.920838 4.114534 6.398567 2.824126 5.019518 15 C 1.745011 4.151601 7.839120 3.014473 4.311980 16 C 5.234334 1.352219 3.588364 3.734407 3.369817 17 C 6.251444 3.613587 3.610516 2.746004 3.612744 18 C 2.534318 6.247256 9.963066 4.362963 5.656502 19 C 6.542721 2.333202 2.343813 4.864702 4.395330 20 C 7.400211 4.108172 2.353828 4.133954 4.586045 21 C 5.943042 3.577844 5.813136 4.189381 1.340465 22 C 1.715535 6.006716 10.147155 5.111145 5.868196 23 C 7.497853 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622250 11.115915 5.148984 6.607321 25 C 7.097818 5.189494 6.301252 4.032845 2.089274 26 C 4.705541 8.724340 12.422926 6.530716 7.789628 27 C 4.968965 8.021201 11.039775 4.836115 6.610029 28 C 6.079533 9.992585 13.521730 7.446643 8.795508 29 C 6.287213 9.382384 12.256663 6.008131 7.765864 30 C 6.759384 10.288707 13.447098 7.223085 8.785640 31 C 8.190407 11.681600 14.707689 8.451536 10.023924 32 H 2.775223 2.359729 6.080344 3.304500 4.075689 33 H 3.334313 3.904265 7.419157 2.568788 2.075252 34 H 3.346367 2.317425 6.386273 3.352882 2.059637 35 H 4.388038 4.965865 6.944835 2.534695 5.202588 36 H 4.787515 3.923945 5.467595 3.116685 5.151466 37 H 3.827479 4.628445 7.092633 3.850434 5.928582 38 H 5.212861 4.584346 6.350540 0.972470 2.488774 39 H 6.458632 4.491694 4.493296 2.328693 3.847238 40 H 6.949120 2.570430 2.608404 5.836232 5.085646 41 H 8.353039 5.191087 2.597651 4.752837 5.391549 42 H 5.823249 3.153855 5.825017 4.845583 2.128019 43 H 2.452409 6.815829 11.105900 6.150704 6.683693 44 H 8.043810 6.191528 6.756484 4.633570 3.130130 45 H 4.439175 8.714835 12.667201 7.041139 8.082024 46 H 4.898315 7.387762 10.111637 3.882498 5.892188 47 H 6.780116 10.858919 14.518251 8.493401 9.731972 48 H 7.108272 9.845903 12.367096 6.148670 8.027005 6 7 8 9 10 6 N 0.000000 7 N 5.130401 0.000000 8 N 6.980259 2.254773 0.000000 9 N 7.612601 10.698645 12.768751 0.000000 10 C 3.203514 2.980902 4.424095 10.334657 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551484 2.430230 3.603360 10.354024 1.549000 13 C 4.652252 3.361871 4.203363 11.780539 1.536038 14 C 3.034568 5.407053 6.926109 10.128088 2.553835 15 C 1.297454 4.929527 6.487760 8.869615 2.547015 16 C 5.509518 4.205696 4.390071 12.886116 2.574282 17 C 5.475842 3.643990 4.509531 12.167820 2.548439 18 C 1.379295 6.027228 7.802866 6.864821 4.411315 19 C 6.842394 5.099842 4.860425 14.184472 3.864204 20 C 6.815352 4.634448 4.967500 13.524029 3.842684 21 C 6.049424 2.199937 1.323639 12.301679 3.533943 22 C 2.314179 6.502391 7.985310 7.766082 4.791728 23 C 7.380687 5.253372 5.111322 14.449860 4.328415 24 C 2.458250 6.739016 8.670063 5.389328 5.516180 25 C 6.440826 1.321879 1.355371 11.803465 4.085033 26 C 3.736041 7.974649 9.821668 4.831790 6.818994 27 C 2.841443 6.462258 8.566765 4.832301 5.547208 28 C 4.873870 8.821476 10.748209 3.509339 7.912317 29 C 4.224034 7.476128 9.610343 3.509752 6.841420 30 C 5.069689 8.600131 10.652732 2.595174 7.922879 31 C 6.470819 9.731176 11.799417 1.160001 9.244381 32 H 3.327966 4.961006 5.978795 10.940197 2.140744 33 H 2.964163 2.720437 4.198895 9.368972 2.164732 34 H 3.991389 3.305040 3.917085 10.998396 2.197746 35 H 2.808526 5.334666 7.110547 9.347452 2.830016 36 H 4.068648 5.512391 6.830457 11.091869 2.771329 37 H 3.274996 6.411617 7.883660 10.194443 3.500353 38 H 3.769547 1.992456 4.082283 9.653243 1.934936 39 H 5.247113 3.539392 4.825756 11.464117 2.713513 40 H 7.577888 5.922798 5.388328 15.027502 4.725740 41 H 7.554826 5.217772 5.568718 13.929974 4.711417 42 H 6.375444 3.227746 2.152861 12.897759 3.925032 43 H 3.356744 7.350521 8.732735 7.730678 5.807877 44 H 7.161965 2.101102 2.150413 12.002073 4.923946 45 H 4.091002 8.431176 10.131660 5.633759 7.126148 46 H 2.472617 5.647148 7.818090 5.649925 4.744627 47 H 5.836506 9.802505 11.669809 3.492125 8.900165 48 H 4.856456 7.560680 9.749106 3.492492 7.154451 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837530 4.492080 17 C 3.567253 3.638339 1.394849 3.628519 4.912768 18 C 3.672808 4.411986 5.890262 4.293295 2.217677 19 C 4.447711 4.387821 2.448947 4.860641 5.831851 20 C 4.744809 4.797879 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414213 22 C 3.915454 4.551351 6.182102 4.770529 2.436309 23 C 5.075544 5.073219 2.792477 5.193530 6.529441 24 C 4.941083 5.523947 7.021227 5.352806 3.585983 25 C 5.612395 3.475188 4.082791 6.531283 6.171787 26 C 6.160065 6.703442 8.326688 6.588500 4.722493 27 C 5.226078 5.710768 7.009142 5.442427 4.126578 28 C 7.353981 7.817159 9.424485 7.674116 5.972499 29 C 6.587468 6.981190 8.277653 6.710313 5.511266 30 C 7.538429 7.938869 9.403978 7.727854 6.302862 31 C 8.919137 9.262525 10.705725 9.041857 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624639 34 H 2.746493 1.088993 2.863169 4.224695 3.072733 35 H 2.167598 4.191680 3.541383 1.090545 2.755716 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713552 3.780871 3.754883 39 H 3.755002 3.880102 2.130443 3.634370 4.939088 40 H 5.160537 5.068033 3.424298 5.641059 6.474508 41 H 5.625921 5.705838 3.422496 5.392472 7.024419 42 H 4.988065 2.864140 3.752884 6.272106 5.569384 43 H 4.950297 5.421951 7.181673 5.813767 3.495943 44 H 6.467501 4.458298 4.880761 7.254568 7.021124 45 H 6.338515 6.921067 8.607440 6.861607 4.845913 46 H 4.583214 5.063610 6.148110 4.728125 3.726667 47 H 8.289255 8.742857 10.415735 8.629924 6.866032 48 H 7.054676 7.380722 8.513476 7.064942 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796806 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146255 6.839436 4.231984 4.779347 22 C 6.655692 7.280754 1.367527 8.011136 8.550963 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900714 7.769913 1.475711 9.254219 9.142749 25 C 4.684829 4.171944 7.311833 5.296246 4.834835 26 C 9.124262 9.134442 2.510006 10.489527 10.501684 27 C 8.073995 7.529422 2.484057 9.380439 8.907530 28 C 10.313602 10.123244 3.780473 11.671552 11.503343 29 C 9.392813 8.694982 3.763681 10.681033 10.061432 30 C 10.435245 9.928396 4.269682 11.759941 11.305612 31 C 11.782995 11.147783 5.704832 13.092672 12.514531 32 H 2.751527 3.851419 4.310060 3.981733 4.821660 33 H 4.138268 4.472277 3.620151 5.461276 5.724230 34 H 2.923649 4.159917 4.699414 4.202540 5.157465 35 H 4.563980 3.834155 4.110209 5.585841 4.990181 36 H 3.375097 3.006839 5.356554 4.162111 3.855513 37 H 4.556883 4.632058 4.321607 5.525394 5.585751 38 H 3.997446 2.872094 4.913253 5.045399 4.186476 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413926 4.632976 7.091053 4.060344 5.146436 43 H 7.572999 8.317820 2.212377 8.918186 9.575197 44 H 5.569297 4.710967 8.037663 6.064275 5.265057 45 H 9.262123 9.535483 2.740314 10.628007 10.875576 46 H 7.297108 6.558668 2.673345 8.561385 7.928415 47 H 11.252923 11.158227 4.654763 12.618531 12.536043 48 H 9.718178 8.765724 4.630847 10.952546 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888198 0.000000 23 C 4.793364 8.844421 0.000000 24 C 7.843502 2.537864 9.783525 0.000000 25 C 2.091331 7.716204 5.337622 8.016047 0.000000 26 C 8.969228 3.031491 11.090753 1.400543 9.219356 27 C 7.912464 3.763493 9.721799 1.400290 7.723208 28 C 9.999775 4.411583 12.189338 2.421708 10.038471 29 C 9.060335 4.946472 10.952170 2.422041 8.678569 30 C 10.041753 5.207869 12.127887 2.794155 9.794197 31 C 11.273800 6.619060 13.399592 4.229327 10.874848 32 H 4.832755 4.221058 4.846768 5.693994 5.970478 33 H 3.238880 3.841737 6.110488 4.618066 3.884570 34 H 2.644493 4.519787 5.146228 5.958061 4.136263 35 H 6.343522 4.880736 5.735015 4.918798 6.513620 36 H 6.019829 5.791749 4.337323 6.413451 6.495760 37 H 6.910560 4.656934 5.955570 5.393419 7.551920 38 H 3.704532 5.656331 5.087188 5.589047 3.184291 39 H 4.595401 7.261742 3.369127 7.389946 4.182209 40 H 4.722688 8.516350 2.161401 9.973851 6.027006 41 H 5.583609 9.420757 2.144272 9.812070 5.308408 42 H 1.080324 6.936072 4.875499 8.214217 3.150689 43 H 7.627238 1.079887 9.814687 2.942651 8.520808 44 H 3.135597 8.553209 5.900966 8.606015 1.080414 45 H 9.184850 2.744480 11.344374 2.162215 9.659746 46 H 7.222640 4.025589 8.807573 2.146609 6.914208 47 H 10.899913 5.074694 13.184829 3.404348 11.001027 48 H 9.327718 5.884767 11.093446 3.405004 8.708031 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527960 8.391102 33 H 5.758146 4.829153 6.832901 6.067810 6.966346 34 H 7.024216 6.363400 8.231549 7.673533 8.518253 35 H 6.212561 4.762658 7.163978 5.943233 7.049109 36 H 7.669856 6.423365 8.738989 7.662070 8.736749 37 H 6.492381 5.654798 7.606864 6.901419 7.786413 38 H 6.948541 5.178333 7.790322 6.254766 7.490005 39 H 8.782988 6.971432 9.664033 8.044324 9.336830 40 H 11.151141 10.207642 12.381899 11.535495 12.558988 41 H 11.193816 9.449401 12.122709 10.524675 11.819561 42 H 9.271606 8.449172 10.384326 9.654643 10.558988 43 H 2.929382 4.299323 4.257794 5.300007 5.282796 44 H 9.813090 8.162627 10.524929 8.998895 10.153784 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280764 3.311167 0.000000 34 H 9.882577 2.593376 1.778220 0.000000 35 H 8.298453 3.058451 4.284254 4.731334 0.000000 36 H 10.024464 2.492503 4.744048 4.530422 1.775870 37 H 9.105304 2.474290 4.898212 4.856637 1.774414 38 H 8.657060 4.034873 2.572959 3.479161 3.481824 39 H 10.487243 4.307465 4.508507 4.617104 3.520601 40 H 13.918434 4.511658 6.141411 4.677972 6.461238 41 H 12.964917 5.797725 6.571341 6.157237 5.546253 42 H 11.839265 4.756535 3.631925 2.540548 6.742441 43 H 6.622693 5.156362 4.672049 5.294020 5.938839 44 H 11.139273 6.907509 4.774858 5.187931 7.120442 45 H 4.583611 6.828081 6.012636 7.077013 6.644760 46 H 4.597285 5.590129 4.284220 5.828445 3.961229 47 H 2.675854 8.947499 7.747395 9.089522 8.164008 48 H 2.675816 8.060179 6.518618 8.176597 6.188592 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153419 4.692140 2.393193 0.000000 40 H 4.969723 6.178754 6.022912 4.948357 0.000000 41 H 4.520721 6.287309 4.733354 2.493877 4.298097 42 H 6.245872 7.042958 4.521948 5.253642 4.319438 43 H 6.830308 5.623529 6.644817 8.319557 9.356136 44 H 7.183504 8.308043 3.708116 4.556734 6.825972 45 H 7.949661 6.654966 7.500388 9.294675 11.201850 46 H 5.632054 5.100545 4.219805 5.944613 9.440896 47 H 9.706846 8.492747 8.836562 10.724854 13.291613 48 H 7.932580 7.349206 6.310228 8.009605 11.864295 41 42 43 44 45 41 H 0.000000 42 H 6.041438 0.000000 43 H 10.463959 7.607152 0.000000 44 H 5.538943 4.166622 9.360798 0.000000 45 H 11.637310 9.365339 2.295180 10.335215 0.000000 46 H 8.426306 7.828606 4.766022 7.323529 4.294959 47 H 13.175710 11.237858 4.714517 11.497752 2.454782 48 H 10.460253 10.015587 6.315936 8.905150 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976093208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554934698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3363 453. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 -0.000003498 -0.000002340 2 9 0.000000392 -0.000002281 -0.000000379 3 9 -0.000000392 0.000002045 0.000000464 4 8 -0.000000288 0.000001713 0.000000587 5 7 0.000000214 -0.000000897 0.000003281 6 7 0.000000010 -0.000000405 -0.000001573 7 7 -0.000000022 0.000000511 0.000004087 8 7 0.000000263 -0.000000742 0.000005685 9 7 -0.000000460 0.000001918 -0.000000528 10 6 -0.000000041 0.000000143 0.000000264 11 6 0.000000004 -0.000000306 -0.000001787 12 6 0.000000263 -0.000001384 0.000001471 13 6 -0.000000119 0.000000669 0.000000266 14 6 -0.000000263 0.000001133 -0.000003104 15 6 0.000000272 -0.000001324 -0.000001890 16 6 0.000000189 -0.000000564 -0.000000010 17 6 -0.000000450 0.000002430 0.000000552 18 6 0.000000264 -0.000001517 -0.000001819 19 6 -0.000000082 -0.000000164 -0.000000056 20 6 -0.000000484 0.000002906 0.000000675 21 6 0.000000426 -0.000001626 0.000004223 22 6 0.000000556 -0.000003292 -0.000002196 23 6 -0.000000187 0.000001571 0.000000479 24 6 0.000000105 -0.000000831 -0.000001576 25 6 0.000000011 0.000000584 0.000005738 26 6 0.000000237 -0.000001762 -0.000002084 27 6 -0.000000200 0.000000866 -0.000000808 28 6 0.000000087 -0.000001108 -0.000001693 29 6 -0.000000355 0.000001568 -0.000000600 30 6 -0.000000196 0.000000614 -0.000001033 31 6 0.000000017 0.000001430 -0.000000917 32 1 0.000000201 -0.000001412 -0.000002163 33 1 0.000000296 -0.000001499 0.000001618 34 1 0.000000471 -0.000002573 0.000001095 35 1 -0.000000445 0.000002189 -0.000002727 36 1 -0.000000382 0.000001752 -0.000003070 37 1 -0.000000214 0.000000705 -0.000004478 38 1 -0.000000273 0.000001833 0.000001922 39 1 -0.000000571 0.000003435 0.000000811 40 1 0.000000224 -0.000001176 -0.000000172 41 1 -0.000000726 0.000004269 0.000000968 42 1 0.000000564 -0.000002854 0.000003810 43 1 0.000000722 -0.000004381 -0.000002343 44 1 -0.000000149 0.000001642 0.000006639 45 1 0.000000486 -0.000003055 -0.000002613 46 1 -0.000000283 0.000001617 -0.000000486 47 1 0.000000295 -0.000001804 -0.000002148 48 1 -0.000000503 0.000002911 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 RMS 0.000001825 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 0.000000065 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 28 DE= 2.23D-11 DEPred=-1.76D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00278 0.00321 0.00354 0.00556 0.00601 Eigenvalues --- 0.00784 0.00927 0.01207 0.01472 0.01535 Eigenvalues --- 0.01665 0.01830 0.01917 0.02081 0.02101 Eigenvalues --- 0.02151 0.02161 0.02165 0.02197 0.02198 Eigenvalues --- 0.02213 0.02214 0.02219 0.02242 0.02255 Eigenvalues --- 0.02257 0.02277 0.02287 0.02308 0.02465 Eigenvalues --- 0.02496 0.02522 0.02714 0.03245 0.03881 Eigenvalues --- 0.04936 0.05079 0.05335 0.05553 0.05612 Eigenvalues --- 0.05693 0.05982 0.06498 0.06590 0.06963 Eigenvalues --- 0.07686 0.08328 0.08418 0.09337 0.12542 Eigenvalues --- 0.14708 0.15310 0.15613 0.15947 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16026 Eigenvalues --- 0.16038 0.16070 0.16208 0.16372 0.17207 Eigenvalues --- 0.17587 0.19475 0.20456 0.21952 0.22265 Eigenvalues --- 0.22747 0.23005 0.23321 0.23871 0.24086 Eigenvalues --- 0.24187 0.24705 0.24764 0.24965 0.25024 Eigenvalues --- 0.25197 0.25497 0.25849 0.26567 0.27308 Eigenvalues --- 0.27992 0.28876 0.29446 0.30741 0.31863 Eigenvalues --- 0.32444 0.32922 0.33570 0.34511 0.34533 Eigenvalues --- 0.34562 0.34596 0.34714 0.34874 0.35078 Eigenvalues --- 0.35458 0.35489 0.35522 0.35573 0.35645 Eigenvalues --- 0.35731 0.35777 0.36023 0.36104 0.36207 Eigenvalues --- 0.36390 0.40402 0.41525 0.42048 0.42705 Eigenvalues --- 0.43123 0.43515 0.44363 0.45654 0.46382 Eigenvalues --- 0.46533 0.46831 0.47516 0.47621 0.47833 Eigenvalues --- 0.47946 0.48875 0.49508 0.49982 0.52028 Eigenvalues --- 0.52695 0.53670 0.54783 0.56376 0.61166 Eigenvalues --- 0.64976 0.65734 1.29092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.03421790D-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= 2.78308465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 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0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.905727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763379 -1.700880 2.596246 2 9 0 -3.549674 -1.000759 1.766264 3 9 0 -6.991791 -0.957068 -1.399297 4 8 0 -0.814824 0.236784 -1.265387 5 7 0 -2.119581 2.019189 0.700788 6 7 0 1.555880 -1.052534 0.249813 7 7 0 -1.849190 2.725834 -0.421455 8 7 0 -3.659171 3.572171 0.623384 9 7 0 8.633510 0.989656 -1.670681 10 6 0 -1.514224 -0.222245 -0.134406 11 6 0 -0.878658 -1.580657 0.289006 12 6 0 -1.367557 0.817606 1.004278 13 6 0 -2.998775 -0.433036 -0.467704 14 6 0 -0.818997 -2.561779 -0.886279 15 6 0 0.489607 -1.408123 0.897892 16 6 0 -3.943030 -0.806598 0.487175 17 6 0 -3.470917 -0.247075 -1.766974 18 6 0 2.659173 -0.984097 1.074747 19 6 0 -5.286094 -0.988994 0.207887 20 6 0 -4.810049 -0.419432 -2.100336 21 6 0 -3.204239 2.529785 1.300500 22 6 0 2.417774 -1.300075 2.383187 23 6 0 -5.695329 -0.787492 -1.100860 24 6 0 3.954255 -0.573956 0.498317 25 6 0 -2.799545 3.644632 -0.421998 26 6 0 5.152419 -0.726611 1.207274 27 6 0 3.990786 -0.017081 -0.785960 28 6 0 6.357903 -0.324085 0.655510 29 6 0 5.190862 0.386947 -1.349317 30 6 0 6.380035 0.235801 -0.627377 31 6 0 7.626272 0.652427 -1.204470 32 1 0 -1.530051 -1.997435 1.061936 33 1 0 -0.313461 1.081786 1.108064 34 1 0 -1.735771 0.429432 1.952774 35 1 0 -0.160512 -2.178894 -1.666719 36 1 0 -1.815202 -2.714683 -1.308046 37 1 0 -0.436356 -3.526936 -0.546345 38 1 0 -1.012990 1.183529 -1.365884 39 1 0 -2.758179 0.034139 -2.532322 40 1 0 -5.982967 -1.275856 0.984906 41 1 0 -5.163926 -0.272637 -3.113431 42 1 0 -3.613658 2.120691 2.212705 43 1 0 3.102703 -1.306878 3.218041 44 1 0 -2.867089 4.390577 -1.200649 45 1 0 5.152876 -1.174130 2.194865 46 1 0 3.064549 0.097167 -1.336335 47 1 0 7.280862 -0.447078 1.210479 48 1 0 5.210562 0.819770 -2.343034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447636 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599725 4.266360 6.292705 0.000000 5 N 5.073769 3.507205 6.083328 2.957229 0.000000 6 N 2.560109 5.326254 8.705823 3.094900 4.811224 7 N 5.960523 4.643841 6.400491 2.824448 1.353472 8 N 7.159344 4.714855 5.975919 4.773110 2.188169 9 N 9.347974 12.814223 15.748441 9.486943 11.059510 10 C 3.851013 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106911 6.372568 2.392343 3.829927 12 C 3.663062 2.940868 6.368566 2.407124 1.449637 13 C 5.014880 2.369896 4.133600 2.419628 2.855129 14 C 3.920847 4.114531 6.398568 2.824127 5.019519 15 C 1.745011 4.151603 7.839122 3.014471 4.311980 16 C 5.234329 1.352219 3.588364 3.734407 3.369817 17 C 6.251440 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247259 9.963068 4.362961 5.656506 19 C 6.542718 2.333202 2.343813 4.864703 4.395330 20 C 7.400208 4.108172 2.353828 4.133955 4.586042 21 C 5.943019 3.577849 5.813139 4.189384 1.340465 22 C 1.715535 6.006714 10.147154 5.111136 5.868183 23 C 7.497851 3.587439 1.341132 4.989543 4.889720 24 C 3.981577 7.622257 11.115917 5.148986 6.607335 25 C 7.097797 5.189494 6.301244 4.032847 2.089274 26 C 4.705541 8.724336 12.422928 6.530709 7.789604 27 C 4.968969 8.021222 11.039780 4.836133 6.610098 28 C 6.079533 9.992584 13.521731 7.446639 8.795494 29 C 6.287217 9.382406 12.256667 6.008149 7.765933 30 C 6.759387 10.288718 13.447101 7.223092 8.785668 31 C 8.190409 11.681612 14.707692 8.451543 10.023957 32 H 2.775225 2.359728 6.080348 3.304499 4.075689 33 H 3.334292 3.904267 7.419156 2.568787 2.075252 34 H 3.346347 2.317429 6.386274 3.352882 2.059637 35 H 4.388045 4.965862 6.944835 2.534697 5.202589 36 H 4.787522 3.923940 5.467596 3.116686 5.151466 37 H 3.827495 4.628442 7.092635 3.850434 5.928582 38 H 5.212848 4.584346 6.350537 0.972470 2.488775 39 H 6.458627 4.491695 4.493296 2.328694 3.847236 40 H 6.949118 2.570431 2.608404 5.836232 5.085645 41 H 8.353037 5.191087 2.597651 4.752838 5.391545 42 H 5.823226 3.153864 5.825027 4.845586 2.128019 43 H 2.452408 6.815826 11.105898 6.150694 6.683677 44 H 8.043790 6.191527 6.756473 4.633571 3.130130 45 H 4.439173 8.714822 12.667203 7.041126 8.081966 46 H 4.898321 7.387794 10.111644 3.882533 5.892304 47 H 6.780115 10.858912 14.518252 8.493392 9.731936 48 H 7.108277 9.845932 12.367101 6.148696 8.027107 6 7 8 9 10 6 N 0.000000 7 N 5.130416 0.000000 8 N 6.980273 2.254774 0.000000 9 N 7.612600 10.698686 12.768794 0.000000 10 C 3.203520 2.980901 4.424097 10.334667 0.000000 11 C 2.491470 4.471303 5.864700 10.046304 1.558366 12 C 3.551496 2.430230 3.603360 10.354050 1.549000 13 C 4.652256 3.361867 4.203366 11.780546 1.536038 14 C 3.034562 5.407052 6.926112 10.128073 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509522 4.205692 4.390074 12.886125 2.574282 17 C 5.475845 3.643982 4.509533 12.167824 2.548439 18 C 1.379295 6.027233 7.802869 6.864822 4.411316 19 C 6.842398 5.099837 4.860427 14.184480 3.864204 20 C 6.815355 4.634439 4.967501 13.524031 3.842684 21 C 6.049437 2.199937 1.323639 12.301716 3.533946 22 C 2.314179 6.502380 7.985296 7.766086 4.791722 23 C 7.380691 5.253364 5.111323 14.449864 4.328415 24 C 2.458250 6.739033 8.670079 5.389329 5.516185 25 C 6.440841 1.321879 1.355371 11.803510 4.085033 26 C 3.736047 7.974626 9.821638 4.831790 6.818989 27 C 2.841436 6.462334 8.566844 4.832301 5.547229 28 C 4.873875 8.821465 10.748191 3.509340 7.912315 29 C 4.224029 7.476206 9.610426 3.509752 6.841440 30 C 5.069689 8.600164 10.652766 2.595174 7.922888 31 C 6.470819 9.731214 11.799457 1.160002 9.244391 32 H 3.327965 4.961005 5.978795 10.940196 2.140744 33 H 2.964178 2.720439 4.198894 9.369002 2.164731 34 H 3.991399 3.305040 3.917085 10.998421 2.197746 35 H 2.808520 5.334667 7.110550 9.347436 2.830016 36 H 4.068643 5.512388 6.830460 11.091854 2.771329 37 H 3.274986 6.411617 7.883662 10.194420 3.500353 38 H 3.769556 1.992456 4.082287 9.653262 1.934935 39 H 5.247117 3.539384 4.825758 11.464118 2.713514 40 H 7.577892 5.922793 5.388329 15.027511 4.725740 41 H 7.554829 5.217762 5.568718 13.929973 4.711417 42 H 6.375455 3.227746 2.152861 12.897793 3.925036 43 H 3.356744 7.350506 8.732714 7.730686 5.807869 44 H 7.161979 2.101102 2.150413 12.002123 4.923946 45 H 4.091014 8.431119 10.131589 5.633758 7.126136 46 H 2.472602 5.647276 7.818220 5.649925 4.744662 47 H 5.836512 9.802471 11.669763 3.492126 8.900158 48 H 4.856447 7.560796 9.749231 3.492491 7.154479 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837528 4.492081 17 C 3.567254 3.638338 1.394849 3.628520 4.912768 18 C 3.672808 4.411990 5.890263 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860639 5.831852 20 C 4.744811 4.797878 2.438521 4.689571 6.168730 21 C 4.829822 2.528380 3.456453 6.032861 5.414213 22 C 3.915454 4.551340 6.182098 4.770534 2.436309 23 C 5.075545 5.073219 2.792477 5.193530 6.529443 24 C 4.941083 5.523959 7.021230 5.352801 3.585984 25 C 5.612395 3.475188 4.082788 6.531284 6.171787 26 C 6.160073 6.703424 8.326686 6.588521 4.722498 27 C 5.226070 5.710823 7.009156 5.442386 4.126574 28 C 7.353986 7.817150 9.424484 7.674130 5.972503 29 C 6.587461 6.981242 8.277667 6.710275 5.511263 30 C 7.538429 7.938891 9.403984 7.727842 6.302863 31 C 8.919135 9.262550 10.705732 9.041844 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624640 34 H 2.746493 1.088993 2.863170 4.224695 3.072734 35 H 2.167598 4.191681 3.541383 1.090545 2.755717 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163664 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780872 3.754883 39 H 3.755005 3.880101 2.130443 3.634374 4.939089 40 H 5.160538 5.068033 3.424298 5.641057 6.474510 41 H 5.625924 5.705836 3.422496 5.392475 7.024420 42 H 4.988068 2.864140 3.752892 6.272110 5.569384 43 H 4.950296 5.421938 7.181668 5.813773 3.495943 44 H 6.467501 4.458298 4.880758 7.254568 7.021125 45 H 6.338530 6.921023 8.607433 6.861653 4.845923 46 H 4.583199 5.063701 6.148133 4.728052 3.726660 47 H 8.289263 8.742831 10.415730 8.629952 6.866037 48 H 7.054664 7.380796 8.513495 7.064884 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512657 4.146259 6.839439 4.231989 4.779350 22 C 6.655690 7.280750 1.367527 8.011135 8.550960 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769914 1.475711 9.254224 9.142750 25 C 4.684827 4.171940 7.311838 5.296242 4.834828 26 C 9.124260 9.134442 2.510007 10.489527 10.501685 27 C 8.074011 7.529429 2.484058 9.380451 8.907534 28 C 10.313602 10.123244 3.780474 11.671553 11.503344 29 C 9.392829 8.694989 3.763681 10.681044 10.061436 30 C 10.435253 9.928399 4.269683 11.759948 11.305614 31 C 11.783004 11.147786 5.704833 13.092679 12.514533 32 H 2.751528 3.851422 4.310060 3.981735 4.821663 33 H 4.138269 4.472275 3.620156 5.461276 5.724228 34 H 2.923652 4.159918 4.699418 4.202542 5.157466 35 H 4.563978 3.834156 4.110207 5.585839 4.990182 36 H 3.375094 3.006842 5.356554 4.162108 3.855516 37 H 4.556881 4.632060 4.321605 5.525393 5.585754 38 H 3.997445 2.872091 4.913254 5.045397 4.186473 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413936 4.632983 7.091055 4.060355 5.146445 43 H 7.572995 8.317815 2.212378 8.918183 9.575193 44 H 5.569293 4.710960 8.037668 6.064268 5.265047 45 H 9.262116 9.535481 2.740316 10.628003 10.875577 46 H 7.297133 6.558679 2.673346 8.561403 7.928421 47 H 11.252918 11.158225 4.654763 12.618528 12.536043 48 H 9.718199 8.765733 4.630848 10.952562 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888183 0.000000 23 C 4.793368 8.844420 0.000000 24 C 7.843516 2.537865 9.783528 0.000000 25 C 2.091330 7.716191 5.337615 8.016064 0.000000 26 C 8.969199 3.031487 11.090753 1.400543 9.219329 27 C 7.912536 3.763500 9.721806 1.400290 7.723290 28 C 9.999758 4.411581 12.189339 2.421708 10.038456 29 C 9.060409 4.946479 10.952177 2.422041 8.678654 30 C 10.041782 5.207872 12.127891 2.794155 9.794233 31 C 11.273834 6.619064 13.399596 4.229328 10.874890 32 H 4.832756 4.221059 4.846771 5.693994 5.970477 33 H 3.238878 3.841724 6.110487 4.618081 3.884570 34 H 2.644492 4.519777 5.146230 5.958073 4.136263 35 H 6.343525 4.880740 5.735014 4.918792 6.513622 36 H 6.019832 5.791753 4.337323 6.413446 6.495760 37 H 6.910563 4.656944 5.955572 5.393410 7.551921 38 H 3.704535 5.656321 5.087185 5.589054 3.184293 39 H 4.595404 7.261738 3.369126 7.389947 4.182204 40 H 4.722693 8.516350 2.161401 9.973856 6.027002 41 H 5.583612 9.420754 2.144272 9.812071 5.308399 42 H 1.080324 6.936056 4.875510 8.214229 3.150689 43 H 7.627218 1.079887 9.814685 2.942655 8.520790 44 H 3.135597 8.553197 5.900957 8.606033 1.080414 45 H 9.184783 2.744469 11.344375 2.162216 9.659681 46 H 7.222758 4.025599 8.807584 2.146609 6.914342 47 H 10.899870 5.074690 13.184828 3.404349 11.000985 48 H 9.327827 5.884775 11.093455 3.405005 8.708159 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527954 8.391102 33 H 5.758123 4.829221 6.832889 6.067874 6.966372 34 H 7.024198 6.363450 8.231540 7.673582 8.518274 35 H 6.212584 4.762610 7.163993 5.943188 7.049095 36 H 7.669877 6.423327 8.739002 7.662033 8.736738 37 H 6.492411 5.654740 7.606883 6.901364 7.786395 38 H 6.948529 5.178374 7.790315 6.254806 7.490021 39 H 8.782988 6.971437 9.664034 8.044328 9.336832 40 H 11.151140 10.207655 12.381900 11.535509 12.558996 41 H 11.193817 9.449401 12.122710 10.524675 11.819561 42 H 9.271576 8.449238 10.384307 9.654711 10.559014 43 H 2.929373 4.299336 4.257790 5.300020 5.282803 44 H 9.813063 8.162711 10.524915 8.998984 10.153822 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280793 3.311166 0.000000 34 H 9.882600 2.593375 1.778220 0.000000 35 H 8.298438 3.058451 4.284256 4.731335 0.000000 36 H 10.024450 2.492503 4.744048 4.530421 1.775870 37 H 9.105283 2.474290 4.898213 4.856637 1.774414 38 H 8.657077 4.034873 2.572958 3.479162 3.481825 39 H 10.487245 4.307468 4.508506 4.617105 3.520604 40 H 13.918442 4.511659 6.141412 4.677975 6.461236 41 H 12.964916 5.797729 6.571339 6.157238 5.546254 42 H 11.839296 4.756537 3.631922 2.540547 6.742446 43 H 6.622701 5.156362 4.672033 5.294007 5.938844 44 H 11.139318 6.907507 4.774858 5.187931 7.120443 45 H 4.583610 6.828095 6.012581 7.076968 6.644809 46 H 4.597284 5.590117 4.284333 5.828526 3.961140 47 H 2.675855 8.947506 7.747364 9.089496 8.164038 48 H 2.675816 8.060169 6.518708 8.176666 6.188523 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153424 4.692144 2.393190 0.000000 40 H 4.969720 6.178753 6.022911 4.948357 0.000000 41 H 4.520725 6.287313 4.733350 2.493876 4.298097 42 H 6.245877 7.042961 4.521952 5.253649 4.319449 43 H 6.830313 5.623540 6.644805 8.319552 9.356134 44 H 7.183503 8.308043 3.708118 4.556727 6.825965 45 H 7.949705 6.655032 7.500360 9.294676 11.201846 46 H 5.631987 5.100445 4.219880 5.944621 9.440916 47 H 9.706873 8.492786 8.836544 10.724853 13.291611 48 H 7.932523 7.349124 6.310289 8.009611 11.864313 41 42 43 44 45 41 H 0.000000 42 H 6.041446 0.000000 43 H 10.463955 7.607130 0.000000 44 H 5.538931 4.166622 9.360781 0.000000 45 H 11.637315 9.365270 2.295152 10.335149 0.000000 46 H 8.426306 7.828715 4.766040 7.323667 4.294960 47 H 13.175712 11.237814 4.714507 11.497711 2.454780 48 H 10.460252 10.015688 6.315953 8.905287 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972216476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551058145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3367 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1608 721. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000003408 -0.000002322 2 9 0.000000388 -0.000002286 -0.000000338 3 9 -0.000000403 0.000002023 0.000000450 4 8 -0.000000287 0.000001669 0.000000581 5 7 0.000000113 -0.000000878 0.000003424 6 7 -0.000000091 -0.000000387 -0.000001542 7 7 -0.000000089 0.000000575 0.000004094 8 7 0.000000312 -0.000000892 0.000005632 9 7 -0.000000445 0.000001908 -0.000000552 10 6 -0.000000034 0.000000183 0.000000265 11 6 0.000000064 -0.000000406 -0.000001765 12 6 0.000000335 -0.000001378 0.000001440 13 6 -0.000000122 0.000000667 0.000000253 14 6 -0.000000283 0.000001169 -0.000003123 15 6 0.000000280 -0.000001275 -0.000001944 16 6 0.000000214 -0.000000514 -0.000000043 17 6 -0.000000462 0.000002448 0.000000542 18 6 0.000000256 -0.000001489 -0.000001800 19 6 -0.000000146 -0.000000158 -0.000000091 20 6 -0.000000468 0.000002877 0.000000683 21 6 0.000000407 -0.000001695 0.000004227 22 6 0.000000554 -0.000003356 -0.000002160 23 6 -0.000000159 0.000001572 0.000000542 24 6 0.000000149 -0.000000821 -0.000001559 25 6 0.000000080 0.000000738 0.000005660 26 6 0.000000274 -0.000001753 -0.000002094 27 6 -0.000000185 0.000000917 -0.000000852 28 6 0.000000074 -0.000001090 -0.000001860 29 6 -0.000000243 0.000001589 -0.000000500 30 6 -0.000000133 0.000000622 -0.000001068 31 6 -0.000000150 0.000001389 -0.000000832 32 1 0.000000223 -0.000001431 -0.000002143 33 1 0.000000331 -0.000001506 0.000001644 34 1 0.000000445 -0.000002577 0.000001083 35 1 -0.000000460 0.000002174 -0.000002717 36 1 -0.000000383 0.000001747 -0.000003074 37 1 -0.000000213 0.000000695 -0.000004483 38 1 -0.000000273 0.000001846 0.000001926 39 1 -0.000000546 0.000003416 0.000000824 40 1 0.000000237 -0.000001170 -0.000000158 41 1 -0.000000730 0.000004245 0.000000971 42 1 0.000000554 -0.000002860 0.000003785 43 1 0.000000746 -0.000004405 -0.000002357 44 1 -0.000000163 0.000001652 0.000006624 45 1 0.000000487 -0.000003132 -0.000002623 46 1 -0.000000317 0.000001663 -0.000000469 47 1 0.000000289 -0.000001867 -0.000002172 48 1 -0.000000520 0.000002950 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000035 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= -4.50D-11 DEPred=-3.91D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00195 0.00324 0.00362 0.00548 0.00560 Eigenvalues --- 0.00767 0.00928 0.01200 0.01467 0.01524 Eigenvalues --- 0.01641 0.01821 0.01918 0.02084 0.02101 Eigenvalues --- 0.02151 0.02161 0.02162 0.02196 0.02198 Eigenvalues --- 0.02213 0.02214 0.02218 0.02242 0.02254 Eigenvalues --- 0.02256 0.02276 0.02287 0.02306 0.02465 Eigenvalues --- 0.02486 0.02518 0.02708 0.03316 0.03876 Eigenvalues --- 0.04933 0.05081 0.05339 0.05556 0.05611 Eigenvalues --- 0.05692 0.05995 0.06486 0.06580 0.06974 Eigenvalues --- 0.07669 0.08264 0.08404 0.09339 0.12527 Eigenvalues --- 0.14703 0.15221 0.15604 0.15950 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16022 Eigenvalues --- 0.16036 0.16072 0.16192 0.16354 0.17187 Eigenvalues --- 0.17554 0.19462 0.20425 0.21952 0.22279 Eigenvalues --- 0.22751 0.23032 0.23303 0.23848 0.24058 Eigenvalues --- 0.24181 0.24695 0.24781 0.25001 0.25037 Eigenvalues --- 0.25201 0.25541 0.25878 0.26539 0.27388 Eigenvalues --- 0.27963 0.28883 0.29429 0.30519 0.31849 Eigenvalues --- 0.32430 0.32773 0.33710 0.34422 0.34516 Eigenvalues --- 0.34537 0.34591 0.34689 0.34861 0.35090 Eigenvalues --- 0.35435 0.35490 0.35519 0.35575 0.35650 Eigenvalues --- 0.35736 0.35766 0.36015 0.36080 0.36189 Eigenvalues --- 0.36418 0.40377 0.41279 0.42044 0.42687 Eigenvalues --- 0.43084 0.43509 0.44369 0.45681 0.46308 Eigenvalues --- 0.46483 0.46840 0.47511 0.47624 0.47823 Eigenvalues --- 0.47935 0.48946 0.49537 0.50067 0.51957 Eigenvalues --- 0.52685 0.53679 0.54784 0.56370 0.61124 Eigenvalues --- 0.64933 0.65649 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.16141910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76590 0.23410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 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0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 0.00000 2.64439 R50 2.04859 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D7 1.35556 -0.00000 0.00000 0.00000 0.00000 1.35556 D8 3.03746 0.00000 -0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02788 -0.00000 -0.00000 -0.00000 -0.00000 -1.02788 D11 1.05852 -0.00000 -0.00000 -0.00000 -0.00000 1.05852 D12 3.12160 0.00000 -0.00000 -0.00000 -0.00000 3.12160 D13 1.97350 -0.00000 -0.00000 -0.00000 -0.00000 1.97350 D14 -2.22328 -0.00000 -0.00000 -0.00000 -0.00000 -2.22329 D15 -0.16020 -0.00000 -0.00000 -0.00000 -0.00000 -0.16021 D16 -0.01597 -0.00000 -0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 -0.00000 -0.00000 -0.00000 -0.00000 3.13219 D18 -3.02905 0.00000 0.00000 -0.00000 0.00000 -3.02905 D19 0.11910 -0.00000 0.00000 -0.00000 0.00000 0.11911 D20 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D21 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13792 D22 0.00219 -0.00000 -0.00000 -0.00000 -0.00000 0.00218 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 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-2.99834 D43 1.20069 0.00000 -0.00000 -0.00000 -0.00000 1.20069 D44 -0.90652 -0.00000 -0.00000 -0.00000 -0.00000 -0.90652 D45 -0.88812 0.00000 -0.00000 -0.00000 -0.00000 -0.88812 D46 -2.97227 -0.00000 -0.00000 -0.00000 -0.00000 -2.97227 D47 1.20371 -0.00000 -0.00000 -0.00000 -0.00000 1.20371 D48 -3.07179 0.00000 0.00000 -0.00000 -0.00000 -3.07179 D49 0.06330 0.00000 0.00000 -0.00000 -0.00000 0.06330 D50 1.14851 0.00000 0.00000 -0.00000 -0.00000 1.14851 D51 -1.99959 0.00000 0.00000 -0.00000 -0.00000 -1.99959 D52 -0.97019 -0.00000 0.00000 -0.00000 -0.00000 -0.97020 D53 2.16489 -0.00000 0.00000 -0.00000 -0.00000 2.16489 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98383 0.00000 -0.00000 -0.00000 -0.00000 -0.98383 D56 -3.07148 0.00000 -0.00000 -0.00000 -0.00000 -3.07148 D57 -1.07260 -0.00000 -0.00000 -0.00000 -0.00000 -1.07260 D58 3.10819 -0.00000 -0.00000 -0.00000 -0.00000 3.10819 D59 1.02054 -0.00000 -0.00000 -0.00000 -0.00000 1.02054 D60 -3.12418 0.00000 -0.00000 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0.00000 -0.00164 D79 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 -0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92629 0.00000 0.00002 0.00000 0.00002 -2.92627 D90 0.21693 0.00000 0.00002 0.00000 0.00002 0.21694 D91 0.22995 0.00000 0.00002 -0.00000 0.00002 0.22997 D92 -2.91001 0.00000 0.00002 -0.00000 0.00002 -2.91000 D93 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 -0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02398 D103 0.00930 -0.00000 0.00000 -0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 0.00000 -0.00000 0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 -0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.479257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700881 2.596248 2 9 0 -3.549674 -1.000756 1.766266 3 9 0 -6.991791 -0.957070 -1.399295 4 8 0 -0.814823 0.236780 -1.265388 5 7 0 -2.119580 2.019190 0.700782 6 7 0 1.555879 -1.052533 0.249815 7 7 0 -1.849185 2.725834 -0.421460 8 7 0 -3.659169 3.572172 0.623371 9 7 0 8.633507 0.989662 -1.670680 10 6 0 -1.514224 -0.222246 -0.134406 11 6 0 -0.878658 -1.580658 0.289010 12 6 0 -1.367557 0.817607 1.004276 13 6 0 -2.998775 -0.433038 -0.467703 14 6 0 -0.818998 -2.561783 -0.886273 15 6 0 0.489607 -1.408122 0.897895 16 6 0 -3.943030 -0.806597 0.487177 17 6 0 -3.470917 -0.247078 -1.766973 18 6 0 2.659173 -0.984097 1.074749 19 6 0 -5.286095 -0.988994 0.207889 20 6 0 -4.810048 -0.419436 -2.100335 21 6 0 -3.204240 2.529786 1.300490 22 6 0 2.417775 -1.300077 2.383188 23 6 0 -5.695329 -0.787493 -1.100859 24 6 0 3.954254 -0.573956 0.498317 25 6 0 -2.799539 3.644633 -0.422007 26 6 0 5.152421 -0.726629 1.207266 27 6 0 3.990782 -0.017060 -0.785950 28 6 0 6.357905 -0.324102 0.655501 29 6 0 5.190857 0.386969 -1.349308 30 6 0 6.380034 0.235805 -0.627376 31 6 0 7.626270 0.652432 -1.204469 32 1 0 -1.530051 -1.997433 1.061942 33 1 0 -0.313461 1.081786 1.108064 34 1 0 -1.735773 0.429435 1.952772 35 1 0 -0.160515 -2.178899 -1.666714 36 1 0 -1.815204 -2.714688 -1.308038 37 1 0 -0.436357 -3.526939 -0.546337 38 1 0 -1.012988 1.183526 -1.365886 39 1 0 -2.758178 0.034134 -2.532322 40 1 0 -5.982967 -1.275853 0.984908 41 1 0 -5.163926 -0.272643 -3.113430 42 1 0 -3.613663 2.120693 2.212694 43 1 0 3.102706 -1.306880 3.218041 44 1 0 -2.867080 4.390577 -1.200659 45 1 0 5.152880 -1.174165 2.194850 46 1 0 3.064543 0.097202 -1.336319 47 1 0 7.280866 -0.447110 1.210464 48 1 0 5.210555 0.819808 -2.343018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599727 4.266360 6.292704 0.000000 5 N 5.073773 3.507207 6.083328 2.957229 0.000000 6 N 2.560109 5.326254 8.705822 3.094898 4.811221 7 N 5.960525 4.643843 6.400495 2.824449 1.353472 8 N 7.159349 4.714857 5.975917 4.773108 2.188169 9 N 9.347973 12.814222 15.748440 9.486941 11.059505 10 C 3.851014 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106911 6.372568 2.392343 3.829927 12 C 3.663066 2.940868 6.368566 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419628 2.855129 14 C 3.920845 4.114530 6.398567 2.824128 5.019519 15 C 1.745011 4.151603 7.839122 3.014471 4.311981 16 C 5.234331 1.352219 3.588365 3.734407 3.369817 17 C 6.251441 3.613587 3.610516 2.746004 3.612741 18 C 2.534319 6.247260 9.963068 4.362961 5.656506 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586041 21 C 5.943025 3.577849 5.813135 4.189382 1.340465 22 C 1.715535 6.006716 10.147156 5.111138 5.868187 23 C 7.497853 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622257 11.115917 5.148985 6.607334 25 C 7.097801 5.189497 6.301248 4.032846 2.089274 26 C 4.705541 8.724339 12.422928 6.530710 7.789611 27 C 4.968968 8.021219 11.039779 4.836128 6.610084 28 C 6.079533 9.992586 13.521731 7.446639 8.795500 29 C 6.287216 9.382402 12.256665 6.008145 7.765920 30 C 6.759386 10.288717 13.447100 7.223090 8.785665 31 C 8.190409 11.681611 14.707690 8.451541 10.023952 32 H 2.775224 2.359728 6.080349 3.304500 4.075689 33 H 3.334294 3.904266 7.419156 2.568788 2.075252 34 H 3.346352 2.317428 6.386272 3.352882 2.059637 35 H 4.388045 4.965861 6.944833 2.534696 5.202588 36 H 4.787521 3.923938 5.467595 3.116687 5.151466 37 H 3.827493 4.628442 7.092635 3.850434 5.928582 38 H 5.212849 4.584347 6.350539 0.972470 2.488774 39 H 6.458628 4.491695 4.493296 2.328693 3.847234 40 H 6.949120 2.570430 2.608405 5.836232 5.085646 41 H 8.353038 5.191087 2.597650 4.752837 5.391544 42 H 5.823234 3.153861 5.825018 4.845584 2.128019 43 H 2.452408 6.815829 11.105900 6.150696 6.683682 44 H 8.043793 6.191531 6.756480 4.633571 3.130130 45 H 4.439174 8.714827 12.667203 7.041129 8.081982 46 H 4.898320 7.387788 10.111641 3.882524 5.892278 47 H 6.780115 10.858915 14.518252 8.493394 9.731947 48 H 7.108276 9.845927 12.367099 6.148690 8.027086 6 7 8 9 10 6 N 0.000000 7 N 5.130412 0.000000 8 N 6.980270 2.254773 0.000000 9 N 7.612601 10.698677 12.768787 0.000000 10 C 3.203519 2.980902 4.424097 10.334666 0.000000 11 C 2.491470 4.471304 5.864699 10.046304 1.558366 12 C 3.551494 2.430230 3.603360 10.354047 1.549000 13 C 4.652255 3.361870 4.203364 11.780544 1.536038 14 C 3.034563 5.407054 6.926110 10.128076 2.553835 15 C 1.297454 4.929527 6.487761 8.869615 2.547015 16 C 5.509521 4.205696 4.390074 12.886124 2.574282 17 C 5.475844 3.643985 4.509530 12.167822 2.548439 18 C 1.379295 6.027231 7.802870 6.864822 4.411316 19 C 6.842397 5.099840 4.860427 14.184478 3.864204 20 C 6.815354 4.634442 4.967498 13.524028 3.842684 21 C 6.049435 2.199937 1.323639 12.301712 3.533945 22 C 2.314179 6.502381 7.985301 7.766085 4.791724 23 C 7.380690 5.253368 5.111321 14.449862 4.328415 24 C 2.458250 6.739029 8.670077 5.389329 5.516184 25 C 6.440837 1.321879 1.355371 11.803500 4.085034 26 C 3.736046 7.974631 9.821647 4.831790 6.818991 27 C 2.841438 6.462317 8.566827 4.832301 5.547225 28 C 4.873874 8.821467 10.748198 3.509340 7.912316 29 C 4.224030 7.476188 9.610408 3.509752 6.841436 30 C 5.069689 8.600156 10.652761 2.595174 7.922887 31 C 6.470819 9.731205 11.799450 1.160001 9.244389 32 H 3.327965 4.961006 5.978795 10.940196 2.140744 33 H 2.964176 2.720438 4.198894 9.368999 2.164732 34 H 3.991399 3.305040 3.917085 10.998420 2.197746 35 H 2.808522 5.334667 7.110548 9.347439 2.830016 36 H 4.068645 5.512391 6.830458 11.091857 2.771329 37 H 3.274989 6.411618 7.883661 10.194424 3.500353 38 H 3.769553 1.992456 4.082285 9.653257 1.934936 39 H 5.247115 3.539386 4.825753 11.464116 2.713513 40 H 7.577891 5.922797 5.388330 15.027509 4.725740 41 H 7.554828 5.217765 5.568714 13.929971 4.711417 42 H 6.375455 3.227746 2.152861 12.897791 3.925034 43 H 3.356744 7.350508 8.732721 7.730684 5.807871 44 H 7.161975 2.101102 2.150413 12.002110 4.923947 45 H 4.091011 8.431132 10.131608 5.633758 7.126139 46 H 2.472605 5.647246 7.818190 5.649925 4.744654 47 H 5.836511 9.802478 11.669776 3.492126 8.900160 48 H 4.856449 7.560770 9.749204 3.492491 7.154474 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495323 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492081 17 C 3.567255 3.638337 1.394849 3.628521 4.912768 18 C 3.672808 4.411990 5.890263 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860639 5.831853 20 C 4.744811 4.797877 2.438521 4.689571 6.168730 21 C 4.829821 2.528380 3.456450 6.032859 5.414214 22 C 3.915454 4.551344 6.182099 4.770532 2.436309 23 C 5.075545 5.073218 2.792477 5.193530 6.529443 24 C 4.941083 5.523959 7.021230 5.352802 3.585983 25 C 5.612396 3.475188 4.082791 6.531285 6.171787 26 C 6.160071 6.703431 8.326686 6.588515 4.722497 27 C 5.226072 5.710813 7.009153 5.442395 4.126575 28 C 7.353985 7.817155 9.424485 7.674127 5.972502 29 C 6.587462 6.981233 8.277664 6.710283 5.511264 30 C 7.538429 7.938888 9.403983 7.727844 6.302862 31 C 8.919136 9.262547 10.705730 9.041846 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184321 2.624640 34 H 2.746493 1.088993 2.863169 4.224694 3.072735 35 H 2.167598 4.191681 3.541381 1.090545 2.755717 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780872 3.754882 39 H 3.755005 3.880100 2.130443 3.634375 4.939089 40 H 5.160538 5.068033 3.424298 5.641056 6.474510 41 H 5.625924 5.705835 3.422496 5.392475 7.024420 42 H 4.988067 2.864140 3.752887 6.272108 5.569386 43 H 4.950297 5.421942 7.181669 5.813771 3.495943 44 H 6.467502 4.458298 4.880761 7.254570 7.021125 45 H 6.338526 6.921035 8.607435 6.861642 4.845921 46 H 4.583202 5.063682 6.148127 4.728068 3.726662 47 H 8.289261 8.742840 10.415731 8.629945 6.866036 48 H 7.054667 7.380782 8.513491 7.064897 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796807 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512654 4.146254 6.839441 4.231986 4.779345 22 C 6.655691 7.280751 1.367527 8.011137 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769913 1.475711 9.254223 9.142749 25 C 4.684830 4.171942 7.311836 5.296246 4.834830 26 C 9.124262 9.134441 2.510007 10.489528 10.501684 27 C 8.074007 7.529426 2.484058 9.380448 8.907532 28 C 10.313602 10.123243 3.780473 11.671553 11.503343 29 C 9.392826 8.694987 3.763681 10.681042 10.061433 30 C 10.435251 9.928398 4.269683 11.759947 11.305613 31 C 11.783002 11.147784 5.704833 13.092677 12.514531 32 H 2.751529 3.851423 4.310060 3.981736 4.821664 33 H 4.138269 4.472275 3.620156 5.461276 5.724228 34 H 2.923650 4.159916 4.699420 4.202540 5.157464 35 H 4.563977 3.834155 4.110208 5.585838 4.990180 36 H 3.375093 3.006843 5.356554 4.162107 3.855516 37 H 4.556881 4.632061 4.321605 5.525393 5.585754 38 H 3.997446 2.872092 4.913253 5.045398 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413930 4.632977 7.091059 4.060348 5.146437 43 H 7.572998 8.317816 2.212378 8.918186 9.575195 44 H 5.569298 4.710964 8.037666 6.064274 5.265052 45 H 9.262118 9.535481 2.740315 10.628005 10.875577 46 H 7.297127 6.558675 2.673346 8.561398 7.928418 47 H 11.252920 11.158225 4.654763 12.618530 12.536042 48 H 9.718195 8.765730 4.630848 10.952558 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888189 0.000000 23 C 4.793364 8.844421 0.000000 24 C 7.843516 2.537865 9.783528 0.000000 25 C 2.091330 7.716194 5.337619 8.016059 0.000000 26 C 8.969209 3.031488 11.090753 1.400543 9.219335 27 C 7.912522 3.763499 9.721804 1.400290 7.723271 28 C 9.999766 4.411581 12.189338 2.421708 10.038459 29 C 9.060395 4.946477 10.952175 2.422041 8.678634 30 C 10.041779 5.207871 12.127889 2.794155 9.794225 31 C 11.273830 6.619063 13.399594 4.229328 10.874880 32 H 4.832756 4.221058 4.846772 5.693994 5.970478 33 H 3.238879 3.841727 6.110487 4.618080 3.884570 34 H 2.644493 4.519783 5.146228 5.958074 4.136263 35 H 6.343523 4.880740 5.735012 4.918793 6.513622 36 H 6.019830 5.791752 4.337323 6.413447 6.495762 37 H 6.910562 4.656941 5.955572 5.393411 7.551922 38 H 3.704533 5.656322 5.087186 5.589051 3.184293 39 H 4.595399 7.261739 3.369126 7.389945 4.182205 40 H 4.722690 8.516352 2.161401 9.973856 6.027006 41 H 5.583607 9.420755 2.144272 9.812070 5.308402 42 H 1.080324 6.936064 4.875501 8.214231 3.150689 43 H 7.627226 1.079887 9.814686 2.942654 8.520794 44 H 3.135597 8.553198 5.900963 8.606027 1.080414 45 H 9.184802 2.744472 11.344375 2.162216 9.659696 46 H 7.222733 4.025597 8.807580 2.146609 6.914310 47 H 10.899884 5.074691 13.184828 3.404349 11.000995 48 H 9.327805 5.884773 11.093452 3.405004 8.708129 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149486 8.073728 7.527955 8.391102 33 H 5.758131 4.829209 6.832895 6.067863 6.966369 34 H 7.024207 6.363442 8.231546 7.673575 8.518273 35 H 6.212579 4.762621 7.163990 5.943199 7.049098 36 H 7.669872 6.423336 8.738999 7.662041 8.736740 37 H 6.492403 5.654753 7.606877 6.901375 7.786398 38 H 6.948530 5.178363 7.790315 6.254796 7.490016 39 H 8.782986 6.971434 9.664032 8.044326 9.336830 40 H 11.151141 10.207653 12.381901 11.535506 12.558995 41 H 11.193816 9.449400 12.122709 10.524673 11.819559 42 H 9.271589 8.449227 10.384317 9.654700 10.559014 43 H 2.929375 4.299333 4.257791 5.300017 5.282802 44 H 9.813068 8.162690 10.524917 8.998962 10.153812 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280790 3.311165 0.000000 34 H 9.882599 2.593375 1.778220 0.000000 35 H 8.298441 3.058451 4.284257 4.731335 0.000000 36 H 10.024453 2.492503 4.744049 4.530420 1.775870 37 H 9.105287 2.474290 4.898213 4.856637 1.774414 38 H 8.657073 4.034873 2.572959 3.479161 3.481825 39 H 10.487242 4.307469 4.508505 4.617103 3.520603 40 H 13.918441 4.511660 6.141411 4.677973 6.461234 41 H 12.964915 5.797730 6.571339 6.157236 5.546253 42 H 11.839295 4.756536 3.631924 2.540548 6.742443 43 H 6.622699 5.156362 4.672037 5.294013 5.938844 44 H 11.139306 6.907509 4.774858 5.187931 7.120444 45 H 4.583610 6.828091 6.012595 7.076982 6.644798 46 H 4.597284 5.590120 4.284311 5.828510 3.961161 47 H 2.675855 8.947504 7.747374 9.089507 8.164031 48 H 2.675816 8.060172 6.518692 8.176654 6.188539 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815873 0.000000 39 H 3.153426 4.692145 2.393190 0.000000 40 H 4.969718 6.178752 6.022912 4.948357 0.000000 41 H 4.520725 6.287313 4.733352 2.493877 4.298097 42 H 6.245872 7.042959 4.521950 5.253642 4.319443 43 H 6.830312 5.623537 6.644806 8.319552 9.356137 44 H 7.183506 8.308045 3.708118 4.556729 6.825971 45 H 7.949694 6.655015 7.500365 9.294675 11.201848 46 H 5.632003 5.100468 4.219861 5.944617 9.440912 47 H 9.706866 8.492775 8.836547 10.724852 13.291612 48 H 7.932536 7.349142 6.310274 8.009608 11.864309 41 42 43 44 45 41 H 0.000000 42 H 6.041438 0.000000 43 H 10.463956 7.607141 0.000000 44 H 5.538936 4.166622 9.360784 0.000000 45 H 11.637313 9.365292 2.295158 10.335163 0.000000 46 H 8.426304 7.828693 4.766036 7.323634 4.294959 47 H 13.175710 11.237831 4.714509 11.497719 2.454780 48 H 10.460250 10.015669 6.315949 8.905254 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972689509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551531132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000003550 -0.000002334 2 9 0.000000387 -0.000002274 -0.000000392 3 9 -0.000000356 0.000002022 0.000000473 4 8 -0.000000256 0.000001723 0.000000622 5 7 0.000000189 -0.000000880 0.000003230 6 7 0.000000162 -0.000000453 -0.000001708 7 7 0.000000072 0.000000603 0.000004232 8 7 0.000000263 -0.000000708 0.000005765 9 7 -0.000000358 0.000001934 -0.000000579 10 6 -0.000000051 0.000000205 0.000000157 11 6 0.000000015 -0.000000408 -0.000001820 12 6 0.000000236 -0.000001289 0.000001520 13 6 -0.000000148 0.000000669 0.000000276 14 6 -0.000000279 0.000001168 -0.000003087 15 6 0.000000033 -0.000001205 -0.000001777 16 6 0.000000121 -0.000000576 -0.000000027 17 6 -0.000000421 0.000002415 0.000000580 18 6 0.000000341 -0.000001513 -0.000001680 19 6 0.000000028 -0.000000160 0.000000040 20 6 -0.000000477 0.000002897 0.000000677 21 6 0.000000413 -0.000001714 0.000004239 22 6 0.000000510 -0.000003230 -0.000002259 23 6 -0.000000269 0.000001592 0.000000407 24 6 0.000000046 -0.000000823 -0.000001596 25 6 -0.000000014 0.000000496 0.000005562 26 6 0.000000220 -0.000001786 -0.000002068 27 6 -0.000000176 0.000000878 -0.000000777 28 6 0.000000160 -0.000001103 -0.000001751 29 6 -0.000000348 0.000001609 -0.000000602 30 6 -0.000000157 0.000000608 -0.000001048 31 6 -0.000000180 0.000001382 -0.000000833 32 1 0.000000193 -0.000001410 -0.000002173 33 1 0.000000297 -0.000001489 0.000001621 34 1 0.000000476 -0.000002585 0.000001105 35 1 -0.000000438 0.000002192 -0.000002745 36 1 -0.000000374 0.000001757 -0.000003062 37 1 -0.000000215 0.000000704 -0.000004465 38 1 -0.000000263 0.000001789 0.000001932 39 1 -0.000000596 0.000003403 0.000000811 40 1 0.000000205 -0.000001173 -0.000000177 41 1 -0.000000727 0.000004250 0.000000965 42 1 0.000000571 -0.000002867 0.000003791 43 1 0.000000704 -0.000004397 -0.000002367 44 1 -0.000000149 0.000001642 0.000006627 45 1 0.000000494 -0.000003081 -0.000002637 46 1 -0.000000284 0.000001649 -0.000000477 47 1 0.000000286 -0.000001834 -0.000002170 48 1 -0.000000504 0.000002922 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000023 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= -2.82D-11 DEPred=-5.48D-12 R= 5.15D+00 Trust test= 5.15D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00321 0.00355 0.00562 0.00567 Eigenvalues --- 0.00769 0.00921 0.01206 0.01466 0.01522 Eigenvalues --- 0.01661 0.01822 0.01916 0.02081 0.02101 Eigenvalues --- 0.02151 0.02158 0.02163 0.02196 0.02198 Eigenvalues --- 0.02212 0.02214 0.02218 0.02241 0.02254 Eigenvalues --- 0.02256 0.02277 0.02287 0.02307 0.02463 Eigenvalues --- 0.02490 0.02519 0.02711 0.03252 0.03877 Eigenvalues --- 0.04934 0.05089 0.05324 0.05549 0.05612 Eigenvalues --- 0.05692 0.05980 0.06482 0.06572 0.06949 Eigenvalues --- 0.07666 0.08303 0.08403 0.09340 0.12522 Eigenvalues --- 0.14689 0.15290 0.15606 0.15948 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16027 Eigenvalues --- 0.16038 0.16071 0.16208 0.16367 0.17185 Eigenvalues --- 0.17566 0.19462 0.20238 0.21955 0.22268 Eigenvalues --- 0.22739 0.23007 0.23305 0.23856 0.24099 Eigenvalues --- 0.24167 0.24703 0.24771 0.25014 0.25043 Eigenvalues --- 0.25205 0.25554 0.25859 0.26544 0.27333 Eigenvalues --- 0.27991 0.28871 0.29450 0.30691 0.31871 Eigenvalues --- 0.32450 0.32873 0.33652 0.34505 0.34524 Eigenvalues --- 0.34537 0.34593 0.34702 0.34866 0.35081 Eigenvalues --- 0.35471 0.35489 0.35536 0.35575 0.35648 Eigenvalues --- 0.35734 0.35770 0.36027 0.36083 0.36192 Eigenvalues --- 0.36404 0.40414 0.41473 0.42063 0.42692 Eigenvalues --- 0.43123 0.43523 0.44344 0.45663 0.46370 Eigenvalues --- 0.46508 0.46840 0.47510 0.47623 0.47852 Eigenvalues --- 0.47934 0.48923 0.49558 0.50035 0.51994 Eigenvalues --- 0.52675 0.53682 0.54796 0.56373 0.61164 Eigenvalues --- 0.64883 0.65641 1.29046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.27572829D-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= 1.76147755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -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 0.000025 0.000004 NO Predicted change in Energy=-5.219428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700872 2.596247 2 9 0 -3.549677 -1.000765 1.766260 3 9 0 -6.991786 -0.957072 -1.399308 4 8 0 -0.814823 0.236795 -1.265380 5 7 0 -2.119589 2.019189 0.700798 6 7 0 1.555882 -1.052531 0.249813 7 7 0 -1.849196 2.725840 -0.421440 8 7 0 -3.659187 3.572163 0.623392 9 7 0 8.633516 0.989635 -1.670692 10 6 0 -1.514224 -0.222240 -0.134403 11 6 0 -0.878656 -1.580652 0.289006 12 6 0 -1.367563 0.817607 1.004285 13 6 0 -2.998774 -0.433033 -0.467704 14 6 0 -0.818993 -2.561771 -0.886282 15 6 0 0.489609 -1.408117 0.897892 16 6 0 -3.943031 -0.806600 0.487171 17 6 0 -3.470914 -0.247069 -1.766975 18 6 0 2.659175 -0.984092 1.074747 19 6 0 -5.286094 -0.988999 0.207880 20 6 0 -4.810044 -0.419428 -2.100341 21 6 0 -3.204253 2.529776 1.300507 22 6 0 2.417775 -1.300068 2.383188 23 6 0 -5.695326 -0.787493 -1.100868 24 6 0 3.954258 -0.573956 0.498315 25 6 0 -2.799556 3.644633 -0.421985 26 6 0 5.152419 -0.726593 1.207281 27 6 0 3.990792 -0.017104 -0.785971 28 6 0 6.357904 -0.324073 0.655514 29 6 0 5.190869 0.386918 -1.349331 30 6 0 6.380040 0.235790 -0.627383 31 6 0 7.626278 0.652410 -1.204479 32 1 0 -1.530049 -1.997433 1.061935 33 1 0 -0.313467 1.081790 1.108075 34 1 0 -1.735777 0.429429 1.952779 35 1 0 -0.160510 -2.178882 -1.666721 36 1 0 -1.815199 -2.714676 -1.308048 37 1 0 -0.436351 -3.526928 -0.546350 38 1 0 -1.012991 1.183541 -1.365874 39 1 0 -2.758174 0.034150 -2.532320 40 1 0 -5.982968 -1.275865 0.984896 41 1 0 -5.163920 -0.272631 -3.113436 42 1 0 -3.613675 2.120677 2.212708 43 1 0 3.102704 -1.306871 3.218042 44 1 0 -2.867099 4.390581 -1.200633 45 1 0 5.152874 -1.174093 2.194880 46 1 0 3.064557 0.097130 -1.336352 47 1 0 7.280861 -0.447051 1.210490 48 1 0 5.210571 0.819723 -2.343056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599722 4.266360 6.292705 0.000000 5 N 5.073764 3.507204 6.083328 2.957229 0.000000 6 N 2.560109 5.326258 8.705823 3.094901 4.811230 7 N 5.960517 4.643841 6.400493 2.824449 1.353472 8 N 7.159340 4.714850 5.975911 4.773107 2.188169 9 N 9.347975 12.814231 15.748441 9.486946 11.059531 10 C 3.851010 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106912 6.372568 2.392343 3.829927 12 C 3.663058 2.940868 6.368566 2.407124 1.449637 13 C 5.014879 2.369897 4.133600 2.419629 2.855128 14 C 3.920849 4.114530 6.398565 2.824129 5.019519 15 C 1.745011 4.151605 7.839123 3.014469 4.311981 16 C 5.234331 1.352219 3.588365 3.734407 3.369816 17 C 6.251439 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247265 9.963069 4.362960 5.656512 19 C 6.542721 2.333202 2.343813 4.864703 4.395329 20 C 7.400208 4.108172 2.353828 4.133955 4.586042 21 C 5.943016 3.577844 5.813133 4.189382 1.340465 22 C 1.715535 6.006719 10.147156 5.111133 5.868184 23 C 7.497853 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622263 11.115918 5.148987 6.607346 25 C 7.097792 5.189491 6.301242 4.032846 2.089274 26 C 4.705540 8.724340 12.422929 6.530708 7.789605 27 C 4.968970 8.021231 11.039781 4.836138 6.610123 28 C 6.079533 9.992589 13.521732 7.446638 8.795500 29 C 6.287218 9.382415 12.256667 6.008154 7.765960 30 C 6.759387 10.288726 13.447101 7.223094 8.785686 31 C 8.190410 11.681620 14.707692 8.451545 10.023976 32 H 2.775225 2.359729 6.080350 3.304500 4.075687 33 H 3.334285 3.904267 7.419156 2.568786 2.075252 34 H 3.346344 2.317429 6.386275 3.352882 2.059637 35 H 4.388048 4.965861 6.944830 2.534698 5.202590 36 H 4.787524 3.923937 5.467592 3.116690 5.151465 37 H 3.827499 4.628441 7.092633 3.850436 5.928582 38 H 5.212843 4.584347 6.350538 0.972470 2.488775 39 H 6.458626 4.491695 4.493296 2.328694 3.847236 40 H 6.949121 2.570430 2.608404 5.836232 5.085644 41 H 8.353037 5.191087 2.597651 4.752838 5.391545 42 H 5.823225 3.153856 5.825018 4.845584 2.128019 43 H 2.452408 6.815831 11.105900 6.150691 6.683677 44 H 8.043784 6.191525 6.756472 4.633570 3.130130 45 H 4.439173 8.714824 12.667205 7.041123 8.081959 46 H 4.898322 7.387806 10.111644 3.882542 5.892339 47 H 6.780115 10.858915 14.518252 8.493390 9.731937 48 H 7.108278 9.845943 12.367101 6.148704 8.027142 6 7 8 9 10 6 N 0.000000 7 N 5.130421 0.000000 8 N 6.980279 2.254774 0.000000 9 N 7.612600 10.698705 12.768822 0.000000 10 C 3.203523 2.980901 4.424095 10.334673 0.000000 11 C 2.491470 4.471304 5.864697 10.046303 1.558367 12 C 3.551503 2.430230 3.603360 10.354065 1.549000 13 C 4.652258 3.361868 4.203360 11.780549 1.536038 14 C 3.034560 5.407054 6.926108 10.128066 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509525 4.205693 4.390068 12.886130 2.574283 17 C 5.475845 3.643984 4.509527 12.167823 2.548439 18 C 1.379295 6.027237 7.802877 6.864822 4.411318 19 C 6.842399 5.099838 4.860420 14.184483 3.864204 20 C 6.815354 4.634441 4.967494 13.524029 3.842684 21 C 6.049444 2.199937 1.323639 12.301741 3.533943 22 C 2.314178 6.502378 7.985298 7.766087 4.791722 23 C 7.380691 5.253366 5.111315 14.449865 4.328415 24 C 2.458250 6.739041 8.670091 5.389329 5.516188 25 C 6.440846 1.321879 1.355371 11.803534 4.085032 26 C 3.736048 7.974625 9.821641 4.831790 6.818990 27 C 2.841434 6.462359 8.566873 4.832301 5.547236 28 C 4.873875 8.821468 10.748200 3.509340 7.912316 29 C 4.224027 7.476232 9.610458 3.509752 6.841447 30 C 5.069688 8.600179 10.652788 2.595174 7.922893 31 C 6.470819 9.731231 11.799482 1.160001 9.244396 32 H 3.327965 4.961004 5.978792 10.940195 2.140744 33 H 2.964187 2.720438 4.198895 9.369020 2.164732 34 H 3.991406 3.305040 3.917085 10.998437 2.197746 35 H 2.808518 5.334669 7.110547 9.347428 2.830016 36 H 4.068642 5.512391 6.830455 11.091847 2.771330 37 H 3.274982 6.411618 7.883658 10.194408 3.500354 38 H 3.769558 1.992457 4.082285 9.653269 1.934936 39 H 5.247116 3.539386 4.825752 11.464116 2.713514 40 H 7.577894 5.922794 5.388322 15.027515 4.725740 41 H 7.554828 5.217764 5.568711 13.929969 4.711417 42 H 6.375463 3.227746 2.152861 12.897819 3.925033 43 H 3.356744 7.350503 8.732717 7.730688 5.807869 44 H 7.161984 2.101102 2.150413 12.002147 4.923945 45 H 4.091017 8.431109 10.131581 5.633758 7.126134 46 H 2.472598 5.647313 7.818260 5.649925 4.744673 47 H 5.836514 9.802468 11.669765 3.492127 8.900158 48 H 4.856445 7.560833 9.749274 3.492491 7.154489 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837526 4.492082 17 C 3.567255 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411995 5.890264 4.293293 2.217678 19 C 4.447712 4.387821 2.448947 4.860637 5.831854 20 C 4.744811 4.797878 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032857 5.414214 22 C 3.915454 4.551341 6.182099 4.770534 2.436309 23 C 5.075545 5.073219 2.792477 5.193528 6.529443 24 C 4.941083 5.523968 7.021233 5.352797 3.585984 25 C 5.612394 3.475187 4.082786 6.531283 6.171787 26 C 6.160074 6.703426 8.326686 6.588524 4.722499 27 C 5.226068 5.710843 7.009161 5.442374 4.126573 28 C 7.353987 7.817155 9.424486 7.674131 5.972503 29 C 6.587459 6.981263 8.277671 6.710263 5.511262 30 C 7.538428 7.938904 9.403987 7.727836 6.302863 31 C 8.919135 9.262564 10.705735 9.041837 7.719960 32 H 1.093361 2.820314 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746493 1.088993 2.863170 4.224694 3.072736 35 H 2.167598 4.191682 3.541380 1.090545 2.755717 36 H 2.171107 4.245502 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780874 3.754881 39 H 3.755005 3.880101 2.130443 3.634374 4.939088 40 H 5.160538 5.068033 3.424298 5.641054 6.474512 41 H 5.625924 5.705836 3.422496 5.392473 7.024419 42 H 4.988065 2.864140 3.752885 6.272105 5.569386 43 H 4.950296 5.421938 7.181668 5.813773 3.495942 44 H 6.467500 4.458298 4.880756 7.254568 7.021125 45 H 6.338533 6.921018 8.607433 6.861663 4.845925 46 H 4.583195 5.063730 6.148139 4.728032 3.726658 47 H 8.289265 8.742833 10.415731 8.629956 6.866038 48 H 7.054661 7.380823 8.513501 7.064866 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796807 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146254 6.839447 4.231982 4.779344 22 C 6.655692 7.280750 1.367527 8.011138 8.550960 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769914 1.475711 9.254226 9.142750 25 C 4.684824 4.171937 7.311843 5.296239 4.834825 26 C 9.124262 9.134441 2.510007 10.489529 10.501685 27 C 8.074016 7.529430 2.484058 9.380455 8.907533 28 C 10.313604 10.123243 3.780474 11.671555 11.503343 29 C 9.392835 8.694990 3.763681 10.681049 10.061435 30 C 10.435257 9.928399 4.269683 11.759951 11.305613 31 C 11.783009 11.147786 5.704833 13.092682 12.514532 32 H 2.751530 3.851424 4.310060 3.981736 4.821665 33 H 4.138269 4.472275 3.620163 5.461276 5.724228 34 H 2.923652 4.159918 4.699424 4.202542 5.157466 35 H 4.563975 3.834153 4.110207 5.585835 4.990177 36 H 3.375090 3.006841 5.356553 4.162104 3.855514 37 H 4.556880 4.632060 4.321603 5.525392 5.585753 38 H 3.997446 2.872092 4.913254 5.045398 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413928 4.632977 7.091065 4.060346 5.146438 43 H 7.572998 8.317814 2.212378 8.918186 9.575193 44 H 5.569291 4.710958 8.037672 6.064266 5.265045 45 H 9.262117 9.535481 2.740316 10.628005 10.875577 46 H 7.297140 6.558681 2.673346 8.561408 7.928421 47 H 11.252920 11.158224 4.654763 12.618530 12.536042 48 H 9.718206 8.765734 4.630848 10.952567 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888186 0.000000 23 C 4.793362 8.844421 0.000000 24 C 7.843529 2.537865 9.783529 0.000000 25 C 2.091330 7.716191 5.337613 8.016074 0.000000 26 C 8.969203 3.031486 11.090754 1.400543 9.219329 27 C 7.912564 3.763502 9.721807 1.400290 7.723317 28 C 9.999767 4.411581 12.189339 2.421708 10.038461 29 C 9.060439 4.946480 10.952178 2.422041 8.678684 30 C 10.041803 5.207873 12.127891 2.794156 9.794252 31 C 11.273857 6.619065 13.399596 4.229328 10.874911 32 H 4.832753 4.221059 4.846773 5.693994 5.970475 33 H 3.238880 3.841724 6.110487 4.618092 3.884570 34 H 2.644493 4.519780 5.146230 5.958082 4.136262 35 H 6.343523 4.880741 5.735010 4.918789 6.513621 36 H 6.019827 5.791753 4.337320 6.413444 6.495759 37 H 6.910559 4.656944 5.955570 5.393404 7.551920 38 H 3.704534 5.656318 5.087186 5.589057 3.184292 39 H 4.595400 7.261736 3.369126 7.389945 4.182202 40 H 4.722686 8.516354 2.161401 9.973860 6.026999 41 H 5.583607 9.420753 2.144272 9.812069 5.308397 42 H 1.080324 6.936062 4.875501 8.214243 3.150689 43 H 7.627222 1.079887 9.814686 2.942656 8.520790 44 H 3.135597 8.553196 5.900955 8.606042 1.080414 45 H 9.184777 2.744467 11.344376 2.162216 9.659671 46 H 7.222796 4.025601 8.807585 2.146609 6.914381 47 H 10.899873 5.074689 13.184829 3.404349 11.000985 48 H 9.327867 5.884777 11.093456 3.405005 8.708201 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803788 6.149483 8.073730 7.527952 8.391101 33 H 5.758125 4.829247 6.832895 6.067899 6.966388 34 H 7.024202 6.363470 8.231546 7.673602 8.518288 35 H 6.212588 4.762596 7.163995 5.943175 7.049089 36 H 7.669880 6.423317 8.739003 7.662022 8.736732 37 H 6.492414 5.654722 7.606882 6.901345 7.786385 38 H 6.948526 5.178386 7.790315 6.254818 7.490027 39 H 8.782985 6.971435 9.664031 8.044327 9.336830 40 H 11.151143 10.207660 12.381903 11.535514 12.559001 41 H 11.193816 9.449399 12.122708 10.524672 11.819558 42 H 9.271582 8.449267 10.384318 9.654742 10.559037 43 H 2.929372 4.299340 4.257790 5.300024 5.282805 44 H 9.813062 8.162739 10.524919 8.999015 10.153841 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280810 3.311164 0.000000 34 H 9.882615 2.593373 1.778220 0.000000 35 H 8.298431 3.058451 4.284258 4.731336 0.000000 36 H 10.024444 2.492503 4.744049 4.530419 1.775870 37 H 9.105272 2.474290 4.898214 4.856636 1.774414 38 H 8.657084 4.034873 2.572958 3.479162 3.481827 39 H 10.487242 4.307470 4.508505 4.617105 3.520601 40 H 13.918447 4.511661 6.141412 4.677975 6.461232 41 H 12.964913 5.797731 6.571339 6.157238 5.546250 42 H 11.839321 4.756533 3.631924 2.540548 6.742442 43 H 6.622703 5.156362 4.672032 5.294009 5.938845 44 H 11.139340 6.907506 4.774858 5.187931 7.120443 45 H 4.583610 6.828097 6.012573 7.076964 6.644819 46 H 4.597284 5.590114 4.284370 5.828552 3.961116 47 H 2.675855 8.947507 7.747365 9.089499 8.164043 48 H 2.675816 8.060166 6.518741 8.176692 6.188504 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815875 0.000000 39 H 3.153425 4.692144 2.393191 0.000000 40 H 4.969715 6.178751 6.022911 4.948357 0.000000 41 H 4.520724 6.287312 4.733352 2.493876 4.298097 42 H 6.245869 7.042956 4.521950 5.253644 4.319440 43 H 6.830313 5.623541 6.644801 8.319549 9.356139 44 H 7.183503 8.308043 3.708117 4.556726 6.825963 45 H 7.949714 6.655044 7.500353 9.294674 11.201848 46 H 5.631969 5.100417 4.219900 5.944620 9.440922 47 H 9.706877 8.492790 8.836541 10.724851 13.291613 48 H 7.932507 7.349099 6.310307 8.009610 11.864318 41 42 43 44 45 41 H 0.000000 42 H 6.041439 0.000000 43 H 10.463954 7.607137 0.000000 44 H 5.538930 4.166622 9.360780 0.000000 45 H 11.637315 9.365267 2.295145 10.335138 0.000000 46 H 8.426303 7.828752 4.766045 7.323707 4.294960 47 H 13.175710 11.237820 4.714505 11.497708 2.454780 48 H 10.460247 10.015727 6.315958 8.905331 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627137 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970263567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549105159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3610. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2498 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3610. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3350 2936. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000003439 -0.000002323 2 9 0.000000390 -0.000002278 -0.000000354 3 9 -0.000000407 0.000002027 0.000000456 4 8 -0.000000314 0.000001592 0.000000617 5 7 0.000000274 -0.000000932 0.000003380 6 7 -0.000000264 -0.000000437 -0.000001447 7 7 -0.000000175 0.000000525 0.000004087 8 7 0.000000356 -0.000000744 0.000005591 9 7 -0.000000274 0.000001987 -0.000000615 10 6 -0.000000035 0.000000111 0.000000319 11 6 0.000000091 -0.000000362 -0.000001708 12 6 0.000000341 -0.000001410 0.000001468 13 6 -0.000000088 0.000000675 0.000000257 14 6 -0.000000276 0.000001210 -0.000003081 15 6 0.000000466 -0.000001231 -0.000002087 16 6 0.000000224 -0.000000531 -0.000000059 17 6 -0.000000423 0.000002411 0.000000588 18 6 0.000000098 -0.000001511 -0.000002014 19 6 -0.000000130 -0.000000147 -0.000000088 20 6 -0.000000503 0.000002880 0.000000680 21 6 0.000000364 -0.000001659 0.000004211 22 6 0.000000580 -0.000003358 -0.000002054 23 6 -0.000000148 0.000001584 0.000000530 24 6 0.000000152 -0.000000822 -0.000001579 25 6 0.000000004 0.000000732 0.000005714 26 6 0.000000412 -0.000001809 -0.000002082 27 6 -0.000000155 0.000000997 -0.000000905 28 6 0.000000156 -0.000001027 -0.000002151 29 6 -0.000000041 0.000001657 -0.000000379 30 6 0.000000039 0.000000665 -0.000001079 31 6 -0.000000721 0.000001185 -0.000000594 32 1 0.000000216 -0.000001428 -0.000002186 33 1 0.000000285 -0.000001490 0.000001643 34 1 0.000000462 -0.000002555 0.000001078 35 1 -0.000000454 0.000002169 -0.000002730 36 1 -0.000000389 0.000001745 -0.000003079 37 1 -0.000000213 0.000000702 -0.000004486 38 1 -0.000000278 0.000001879 0.000001907 39 1 -0.000000566 0.000003406 0.000000803 40 1 0.000000226 -0.000001160 -0.000000164 41 1 -0.000000725 0.000004244 0.000000965 42 1 0.000000568 -0.000002878 0.000003808 43 1 0.000000787 -0.000004397 -0.000002283 44 1 -0.000000155 0.000001640 0.000006630 45 1 0.000000478 -0.000003212 -0.000002630 46 1 -0.000000344 0.000001726 -0.000000430 47 1 0.000000231 -0.000001935 -0.000002206 48 1 -0.000000560 0.000003006 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001832 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 0.000000124 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 8.87D-11 DEPred=-5.22D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00327 0.00389 0.00503 0.00595 Eigenvalues --- 0.00773 0.00950 0.01143 0.01473 0.01531 Eigenvalues --- 0.01641 0.01823 0.01914 0.02087 0.02101 Eigenvalues --- 0.02151 0.02161 0.02163 0.02195 0.02201 Eigenvalues --- 0.02212 0.02215 0.02218 0.02244 0.02254 Eigenvalues --- 0.02259 0.02277 0.02287 0.02306 0.02467 Eigenvalues --- 0.02495 0.02519 0.02710 0.03397 0.03870 Eigenvalues --- 0.04934 0.05068 0.05371 0.05562 0.05612 Eigenvalues --- 0.05690 0.06038 0.06512 0.06607 0.06944 Eigenvalues --- 0.07663 0.08226 0.08419 0.09345 0.12463 Eigenvalues --- 0.14748 0.14976 0.15592 0.15947 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16034 0.16061 0.16157 0.16354 0.17162 Eigenvalues --- 0.17545 0.19438 0.20475 0.21952 0.22243 Eigenvalues --- 0.22769 0.23096 0.23248 0.23781 0.23967 Eigenvalues --- 0.24235 0.24700 0.24781 0.24937 0.25024 Eigenvalues --- 0.25209 0.25542 0.25882 0.26494 0.27396 Eigenvalues --- 0.27984 0.28898 0.29413 0.30359 0.31835 Eigenvalues --- 0.32479 0.32595 0.33652 0.34372 0.34516 Eigenvalues --- 0.34537 0.34598 0.34688 0.34843 0.35098 Eigenvalues --- 0.35400 0.35490 0.35517 0.35575 0.35655 Eigenvalues --- 0.35730 0.35780 0.36010 0.36073 0.36200 Eigenvalues --- 0.36420 0.40151 0.41225 0.42052 0.42654 Eigenvalues --- 0.43118 0.43509 0.44509 0.45762 0.45941 Eigenvalues --- 0.46518 0.46853 0.47432 0.47630 0.47794 Eigenvalues --- 0.47920 0.49029 0.49573 0.50169 0.51835 Eigenvalues --- 0.52665 0.53676 0.54755 0.56324 0.60955 Eigenvalues --- 0.64705 0.65900 1.28477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.93508871D-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: 0.10097 0.89903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19209 0.00000 -0.00000 0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 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D116 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.613464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700880 2.596247 2 9 0 -3.549674 -1.000756 1.766266 3 9 0 -6.991790 -0.957072 -1.399295 4 8 0 -0.814824 0.236783 -1.265387 5 7 0 -2.119582 2.019190 0.700784 6 7 0 1.555880 -1.052532 0.249815 7 7 0 -1.849188 2.725835 -0.421458 8 7 0 -3.659172 3.572171 0.623374 9 7 0 8.633510 0.989658 -1.670680 10 6 0 -1.514224 -0.222245 -0.134406 11 6 0 -0.878658 -1.580656 0.289009 12 6 0 -1.367558 0.817607 1.004276 13 6 0 -2.998775 -0.433037 -0.467703 14 6 0 -0.818997 -2.561780 -0.886275 15 6 0 0.489607 -1.408121 0.897894 16 6 0 -3.943030 -0.806597 0.487177 17 6 0 -3.470917 -0.247078 -1.766973 18 6 0 2.659174 -0.984096 1.074748 19 6 0 -5.286094 -0.988995 0.207889 20 6 0 -4.810048 -0.419436 -2.100335 21 6 0 -3.204242 2.529785 1.300492 22 6 0 2.417775 -1.300076 2.383188 23 6 0 -5.695329 -0.787494 -1.100858 24 6 0 3.954255 -0.573956 0.498317 25 6 0 -2.799543 3.644632 -0.422006 26 6 0 5.152421 -0.726627 1.207268 27 6 0 3.990784 -0.017064 -0.785952 28 6 0 6.357905 -0.324100 0.655503 29 6 0 5.190860 0.386964 -1.349310 30 6 0 6.380035 0.235802 -0.627376 31 6 0 7.626272 0.652428 -1.204469 32 1 0 -1.530051 -1.997433 1.061940 33 1 0 -0.313461 1.081788 1.108064 34 1 0 -1.735773 0.429435 1.952773 35 1 0 -0.160514 -2.178895 -1.666716 36 1 0 -1.815203 -2.714686 -1.308041 37 1 0 -0.436356 -3.526936 -0.546340 38 1 0 -1.012989 1.183529 -1.365885 39 1 0 -2.758179 0.034135 -2.532322 40 1 0 -5.982967 -1.275854 0.984909 41 1 0 -5.163926 -0.272643 -3.113430 42 1 0 -3.613664 2.120692 2.212697 43 1 0 3.102705 -1.306880 3.218041 44 1 0 -2.867085 4.390576 -1.200657 45 1 0 5.152880 -1.174158 2.194853 46 1 0 3.064545 0.097195 -1.336322 47 1 0 7.280866 -0.447105 1.210467 48 1 0 5.210558 0.819799 -2.343021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599727 4.266360 6.292705 0.000000 5 N 5.073773 3.507205 6.083328 2.957228 0.000000 6 N 2.560109 5.326254 8.705822 3.094900 4.811223 7 N 5.960525 4.643842 6.400494 2.824448 1.353472 8 N 7.159348 4.714855 5.975916 4.773107 2.188169 9 N 9.347974 12.814223 15.748442 9.486943 11.059510 10 C 3.851014 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106911 6.372568 2.392343 3.829927 12 C 3.663065 2.940868 6.368566 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419629 2.855129 14 C 3.920846 4.114531 6.398567 2.824128 5.019518 15 C 1.745011 4.151603 7.839122 3.014471 4.311981 16 C 5.234330 1.352219 3.588365 3.734407 3.369816 17 C 6.251441 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247260 9.963068 4.362962 5.656508 19 C 6.542719 2.333202 2.343813 4.864703 4.395329 20 C 7.400209 4.108172 2.353828 4.133955 4.586042 21 C 5.943024 3.577847 5.813136 4.189382 1.340465 22 C 1.715535 6.006716 10.147155 5.111138 5.868187 23 C 7.497852 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622257 11.115918 5.148987 6.607336 25 C 7.097801 5.189495 6.301246 4.032845 2.089274 26 C 4.705541 8.724338 12.422928 6.530711 7.789612 27 C 4.968968 8.021220 11.039780 4.836131 6.610090 28 C 6.079533 9.992586 13.521732 7.446641 8.795502 29 C 6.287216 9.382404 12.256667 6.008147 7.765925 30 C 6.759386 10.288718 13.447101 7.223092 8.785668 31 C 8.190409 11.681612 14.707692 8.451543 10.023956 32 H 2.775224 2.359728 6.080348 3.304500 4.075689 33 H 3.334295 3.904266 7.419156 2.568787 2.075252 34 H 3.346352 2.317427 6.386273 3.352882 2.059637 35 H 4.388045 4.965862 6.944833 2.534696 5.202588 36 H 4.787521 3.923940 5.467594 3.116688 5.151466 37 H 3.827493 4.628443 7.092634 3.850434 5.928582 38 H 5.212849 4.584347 6.350540 0.972470 2.488774 39 H 6.458628 4.491695 4.493296 2.328694 3.847235 40 H 6.949119 2.570430 2.608405 5.836232 5.085645 41 H 8.353037 5.191087 2.597650 4.752838 5.391545 42 H 5.823233 3.153860 5.825020 4.845585 2.128019 43 H 2.452408 6.815828 11.105900 6.150696 6.683682 44 H 8.043793 6.191528 6.756477 4.633570 3.130130 45 H 4.439173 8.714826 12.667203 7.041129 8.081981 46 H 4.898320 7.387790 10.111643 3.882528 5.892286 47 H 6.780115 10.858915 14.518252 8.493395 9.731948 48 H 7.108276 9.845929 12.367101 6.148693 8.027094 6 7 8 9 10 6 N 0.000000 7 N 5.130414 0.000000 8 N 6.980272 2.254773 0.000000 9 N 7.612600 10.698683 12.768793 0.000000 10 C 3.203520 2.980901 4.424096 10.334667 0.000000 11 C 2.491470 4.471304 5.864699 10.046304 1.558366 12 C 3.551496 2.430230 3.603360 10.354050 1.549000 13 C 4.652256 3.361869 4.203364 11.780546 1.536038 14 C 3.034563 5.407053 6.926110 10.128074 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509522 4.205694 4.390072 12.886125 2.574282 17 C 5.475845 3.643985 4.509530 12.167824 2.548439 18 C 1.379295 6.027233 7.802871 6.864822 4.411317 19 C 6.842398 5.099839 4.860426 14.184480 3.864204 20 C 6.815355 4.634442 4.967498 13.524031 3.842684 21 C 6.049437 2.199937 1.323639 12.301716 3.533944 22 C 2.314179 6.502382 7.985301 7.766086 4.791724 23 C 7.380690 5.253367 5.111320 14.449864 4.328415 24 C 2.458250 6.739032 8.670080 5.389329 5.516186 25 C 6.440839 1.321879 1.355371 11.803507 4.085033 26 C 3.736046 7.974632 9.821648 4.831790 6.818991 27 C 2.841437 6.462323 8.566834 4.832301 5.547227 28 C 4.873874 8.821470 10.748200 3.509340 7.912317 29 C 4.224029 7.476195 9.610416 3.509752 6.841438 30 C 5.069689 8.600161 10.652766 2.595174 7.922888 31 C 6.470819 9.731211 11.799456 1.160001 9.244391 32 H 3.327965 4.961005 5.978795 10.940196 2.140744 33 H 2.964178 2.720438 4.198894 9.369002 2.164732 34 H 3.991400 3.305039 3.917085 10.998422 2.197746 35 H 2.808522 5.334666 7.110548 9.347438 2.830015 36 H 4.068644 5.512390 6.830458 11.091856 2.771330 37 H 3.274987 6.411617 7.883660 10.194421 3.500354 38 H 3.769554 1.992455 4.082285 9.653260 1.934936 39 H 5.247117 3.539386 4.825754 11.464119 2.713513 40 H 7.577892 5.922796 5.388328 15.027511 4.725740 41 H 7.554829 5.217765 5.568715 13.929974 4.711417 42 H 6.375456 3.227746 2.152861 12.897795 3.925034 43 H 3.356744 7.350509 8.732721 7.730685 5.807871 44 H 7.161977 2.101102 2.150413 12.002119 4.923946 45 H 4.091011 8.431131 10.131606 5.633758 7.126139 46 H 2.472605 5.647255 7.818199 5.649925 4.744657 47 H 5.836511 9.802480 11.669777 3.492126 8.900160 48 H 4.856449 7.560779 9.749213 3.492491 7.154476 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495323 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492081 17 C 3.567254 3.638338 1.394849 3.628520 4.912768 18 C 3.672808 4.411992 5.890264 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860639 5.831852 20 C 4.744811 4.797878 2.438521 4.689570 6.168730 21 C 4.829821 2.528380 3.456450 6.032859 5.414214 22 C 3.915454 4.551344 6.182099 4.770533 2.436309 23 C 5.075545 5.073218 2.792477 5.193529 6.529443 24 C 4.941083 5.523960 7.021231 5.352801 3.585984 25 C 5.612395 3.475188 4.082789 6.531283 6.171787 26 C 6.160071 6.703431 8.326687 6.588516 4.722497 27 C 5.226072 5.710816 7.009155 5.442392 4.126574 28 C 7.353985 7.817156 9.424486 7.674127 5.972502 29 C 6.587462 6.981237 8.277666 6.710281 5.511264 30 C 7.538429 7.938891 9.403985 7.727843 6.302863 31 C 8.919136 9.262550 10.705732 9.041845 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624641 34 H 2.746493 1.088993 2.863169 4.224695 3.072735 35 H 2.167598 4.191681 3.541381 1.090545 2.755717 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780872 3.754882 39 H 3.755004 3.880101 2.130443 3.634374 4.939089 40 H 5.160538 5.068033 3.424298 5.641056 6.474510 41 H 5.625923 5.705836 3.422496 5.392474 7.024420 42 H 4.988067 2.864140 3.752887 6.272108 5.569386 43 H 4.950297 5.421942 7.181669 5.813772 3.495943 44 H 6.467501 4.458298 4.880759 7.254568 7.021125 45 H 6.338527 6.921034 8.607435 6.861644 4.845921 46 H 4.583202 5.063688 6.148130 4.728064 3.726661 47 H 8.289261 8.742840 10.415732 8.629946 6.866036 48 H 7.054666 7.380787 8.513493 7.064893 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796807 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512654 4.146255 6.839442 4.231986 4.779346 22 C 6.655691 7.280752 1.367527 8.011136 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900719 7.769915 1.475711 9.254224 9.142750 25 C 4.684828 4.171940 7.311839 5.296244 4.834829 26 C 9.124262 9.134442 2.510007 10.489528 10.501685 27 C 8.074009 7.529429 2.484058 9.380450 8.907534 28 C 10.313603 10.123245 3.780473 11.671554 11.503344 29 C 9.392827 8.694989 3.763681 10.681044 10.061435 30 C 10.435253 9.928400 4.269683 11.759948 11.305614 31 C 11.783004 11.147786 5.704833 13.092679 12.514533 32 H 2.751529 3.851422 4.310060 3.981735 4.821663 33 H 4.138268 4.472276 3.620158 5.461276 5.724229 34 H 2.923650 4.159917 4.699420 4.202540 5.157464 35 H 4.563977 3.834154 4.110208 5.585838 4.990179 36 H 3.375093 3.006842 5.356554 4.162107 3.855515 37 H 4.556881 4.632060 4.321604 5.525394 5.585754 38 H 3.997446 2.872093 4.913254 5.045399 4.186475 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413931 4.632978 7.091060 4.060348 5.146439 43 H 7.572997 8.317816 2.212378 8.918185 9.575195 44 H 5.569295 4.710962 8.037668 6.064271 5.265050 45 H 9.262118 9.535482 2.740315 10.628005 10.875577 46 H 7.297129 6.558678 2.673346 8.561400 7.928420 47 H 11.252921 11.158226 4.654763 12.618530 12.536044 48 H 9.718197 8.765732 4.630847 10.952560 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888189 0.000000 23 C 4.793365 8.844421 0.000000 24 C 7.843518 2.537865 9.783528 0.000000 25 C 2.091330 7.716195 5.337617 8.016063 0.000000 26 C 8.969210 3.031488 11.090754 1.400543 9.219337 27 C 7.912528 3.763499 9.721806 1.400290 7.723278 28 C 9.999767 4.411581 12.189339 2.421708 10.038462 29 C 9.060401 4.946477 10.952177 2.422041 8.678642 30 C 10.041783 5.207871 12.127891 2.794155 9.794231 31 C 11.273834 6.619064 13.399596 4.229328 10.874887 32 H 4.832756 4.221058 4.846771 5.693994 5.970477 33 H 3.238879 3.841728 6.110487 4.618082 3.884570 34 H 2.644493 4.519782 5.146228 5.958075 4.136263 35 H 6.343523 4.880740 5.735012 4.918793 6.513620 36 H 6.019830 5.791752 4.337322 6.413447 6.495760 37 H 6.910561 4.656941 5.955571 5.393409 7.551920 38 H 3.704533 5.656322 5.087187 5.589053 3.184292 39 H 4.595400 7.261739 3.369126 7.389947 4.182204 40 H 4.722690 8.516351 2.161401 9.973856 6.027004 41 H 5.583608 9.420755 2.144272 9.812071 5.308401 42 H 1.080324 6.936064 4.875503 8.214233 3.150689 43 H 7.627226 1.079887 9.814686 2.942654 8.520795 44 H 3.135597 8.553200 5.900960 8.606031 1.080414 45 H 9.184800 2.744471 11.344375 2.162216 9.659696 46 H 7.222740 4.025597 8.807583 2.146609 6.914320 47 H 10.899884 5.074691 13.184829 3.404349 11.000997 48 H 9.327813 5.884774 11.093454 3.405004 8.708140 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149486 8.073728 7.527955 8.391102 33 H 5.758131 4.829213 6.832896 6.067867 6.966372 34 H 7.024206 6.363445 8.231546 7.673577 8.518275 35 H 6.212580 4.762618 7.163991 5.943196 7.049097 36 H 7.669872 6.423334 8.738999 7.662039 8.736739 37 H 6.492403 5.654748 7.606876 6.901371 7.786395 38 H 6.948531 5.178367 7.790317 6.254800 7.490019 39 H 8.782988 6.971436 9.664034 8.044328 9.336832 40 H 11.151141 10.207654 12.381901 11.535507 12.558996 41 H 11.193817 9.449402 12.122711 10.524675 11.819561 42 H 9.271588 8.449232 10.384318 9.654705 10.559017 43 H 2.929375 4.299334 4.257791 5.300018 5.282802 44 H 9.813070 8.162698 10.524921 8.998971 10.153819 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280793 3.311166 0.000000 34 H 9.882601 2.593375 1.778220 0.000000 35 H 8.298440 3.058451 4.284256 4.731335 0.000000 36 H 10.024452 2.492503 4.744049 4.530421 1.775870 37 H 9.105284 2.474291 4.898213 4.856637 1.774414 38 H 8.657076 4.034873 2.572958 3.479161 3.481825 39 H 10.487245 4.307468 4.508506 4.617104 3.520602 40 H 13.918442 4.511659 6.141411 4.677973 6.461234 41 H 12.964917 5.797729 6.571339 6.157237 5.546252 42 H 11.839298 4.756536 3.631924 2.540548 6.742443 43 H 6.622700 5.156362 4.672037 5.294012 5.938844 44 H 11.139314 6.907508 4.774858 5.187931 7.120442 45 H 4.583610 6.828092 6.012594 7.076980 6.644800 46 H 4.597284 5.590120 4.284317 5.828515 3.961156 47 H 2.675855 8.947504 7.747374 9.089506 8.164032 48 H 2.675816 8.060171 6.518697 8.176658 6.188535 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815873 0.000000 39 H 3.153424 4.692144 2.393192 0.000000 40 H 4.969718 6.178753 6.022912 4.948357 0.000000 41 H 4.520724 6.287312 4.733353 2.493877 4.298097 42 H 6.245873 7.042960 4.521950 5.253644 4.319443 43 H 6.830312 5.623537 6.644806 8.319553 9.356136 44 H 7.183504 8.308043 3.708116 4.556727 6.825969 45 H 7.949696 6.655017 7.500365 9.294676 11.201847 46 H 5.631999 5.100461 4.219867 5.944620 9.440913 47 H 9.706867 8.492776 8.836548 10.724853 13.291612 48 H 7.932533 7.349136 6.310280 8.009611 11.864311 41 42 43 44 45 41 H 0.000000 42 H 6.041440 0.000000 43 H 10.463956 7.607140 0.000000 44 H 5.538934 4.166622 9.360785 0.000000 45 H 11.637314 9.365289 2.295157 10.335163 0.000000 46 H 8.426306 7.828700 4.766037 7.323644 4.294959 47 H 13.175712 11.237830 4.714509 11.497721 2.454780 48 H 10.460252 10.015676 6.315950 8.905266 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971957395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550799019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003446 -0.000002306 2 9 0.000000392 -0.000002279 -0.000000363 3 9 -0.000000341 0.000002026 0.000000480 4 8 -0.000000289 0.000001638 0.000000618 5 7 0.000000203 -0.000000889 0.000003403 6 7 -0.000000012 -0.000000354 -0.000001690 7 7 -0.000000054 0.000000547 0.000004148 8 7 0.000000222 -0.000000828 0.000005705 9 7 -0.000000358 0.000001937 -0.000000582 10 6 -0.000000018 0.000000201 0.000000173 11 6 0.000000019 -0.000000394 -0.000001794 12 6 0.000000277 -0.000001341 0.000001532 13 6 -0.000000112 0.000000665 0.000000237 14 6 -0.000000269 0.000001168 -0.000003106 15 6 0.000000207 -0.000001300 -0.000001865 16 6 0.000000107 -0.000000559 -0.000000059 17 6 -0.000000407 0.000002410 0.000000607 18 6 0.000000217 -0.000001559 -0.000001771 19 6 0.000000018 -0.000000161 0.000000031 20 6 -0.000000476 0.000002896 0.000000683 21 6 0.000000412 -0.000001681 0.000004200 22 6 0.000000501 -0.000003314 -0.000002143 23 6 -0.000000284 0.000001583 0.000000419 24 6 0.000000139 -0.000000801 -0.000001561 25 6 0.000000045 0.000000720 0.000005628 26 6 0.000000296 -0.000001783 -0.000002042 27 6 -0.000000173 0.000000910 -0.000000868 28 6 0.000000130 -0.000001078 -0.000001820 29 6 -0.000000240 0.000001607 -0.000000563 30 6 -0.000000108 0.000000634 -0.000001085 31 6 -0.000000305 0.000001334 -0.000000769 32 1 0.000000210 -0.000001404 -0.000002171 33 1 0.000000311 -0.000001508 0.000001632 34 1 0.000000480 -0.000002574 0.000001087 35 1 -0.000000446 0.000002183 -0.000002734 36 1 -0.000000371 0.000001757 -0.000003063 37 1 -0.000000219 0.000000706 -0.000004466 38 1 -0.000000288 0.000001803 0.000001925 39 1 -0.000000568 0.000003421 0.000000815 40 1 0.000000206 -0.000001174 -0.000000180 41 1 -0.000000731 0.000004251 0.000000959 42 1 0.000000597 -0.000002859 0.000003748 43 1 0.000000720 -0.000004399 -0.000002351 44 1 -0.000000149 0.000001652 0.000006617 45 1 0.000000484 -0.000003090 -0.000002646 46 1 -0.000000315 0.000001651 -0.000000474 47 1 0.000000276 -0.000001845 -0.000002171 48 1 -0.000000520 0.000002921 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= -2.68D-11 DEPred=-6.61D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00186 0.00318 0.00362 0.00555 0.00569 Eigenvalues --- 0.00779 0.00919 0.01211 0.01466 0.01518 Eigenvalues --- 0.01654 0.01822 0.01915 0.02076 0.02101 Eigenvalues --- 0.02151 0.02158 0.02162 0.02195 0.02197 Eigenvalues --- 0.02212 0.02214 0.02218 0.02243 0.02255 Eigenvalues --- 0.02259 0.02276 0.02287 0.02307 0.02465 Eigenvalues --- 0.02490 0.02521 0.02709 0.03311 0.03875 Eigenvalues --- 0.04933 0.05090 0.05330 0.05558 0.05611 Eigenvalues --- 0.05692 0.05988 0.06492 0.06588 0.07023 Eigenvalues --- 0.07652 0.08271 0.08389 0.09337 0.12503 Eigenvalues --- 0.14620 0.15250 0.15584 0.15958 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16025 Eigenvalues --- 0.16041 0.16073 0.16203 0.16348 0.17176 Eigenvalues --- 0.17523 0.19411 0.20515 0.21950 0.22248 Eigenvalues --- 0.22715 0.22946 0.23295 0.23855 0.24145 Eigenvalues --- 0.24149 0.24707 0.24794 0.25010 0.25088 Eigenvalues --- 0.25211 0.25586 0.25858 0.26532 0.27324 Eigenvalues --- 0.28007 0.28891 0.29464 0.30564 0.31829 Eigenvalues --- 0.32384 0.32848 0.33501 0.34509 0.34528 Eigenvalues --- 0.34540 0.34625 0.34729 0.34871 0.35073 Eigenvalues --- 0.35456 0.35489 0.35530 0.35571 0.35645 Eigenvalues --- 0.35727 0.35769 0.36017 0.36072 0.36202 Eigenvalues --- 0.36409 0.40354 0.41413 0.42073 0.42691 Eigenvalues --- 0.43080 0.43522 0.44200 0.45600 0.46329 Eigenvalues --- 0.46517 0.46862 0.47592 0.47620 0.47831 Eigenvalues --- 0.47975 0.48875 0.49572 0.50110 0.52078 Eigenvalues --- 0.52665 0.53664 0.54827 0.56381 0.61170 Eigenvalues --- 0.64931 0.65686 1.28983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.90802771D-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: 0.93978 0.06022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 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3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D102 0.02398 -0.00000 -0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11923 -0.00000 -0.00000 0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 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 0.000004 0.000004 YES Predicted change in Energy=-8.128055D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700875 2.596249 2 9 0 -3.549676 -1.000758 1.766265 3 9 0 -6.991788 -0.957074 -1.399301 4 8 0 -0.814823 0.236785 -1.265385 5 7 0 -2.119585 2.019190 0.700787 6 7 0 1.555880 -1.052530 0.249816 7 7 0 -1.849188 2.725838 -0.421453 8 7 0 -3.659178 3.572169 0.623374 9 7 0 8.633511 0.989650 -1.670686 10 6 0 -1.514224 -0.222243 -0.134404 11 6 0 -0.878657 -1.580655 0.289011 12 6 0 -1.367560 0.817608 1.004279 13 6 0 -2.998775 -0.433037 -0.467703 14 6 0 -0.818996 -2.561778 -0.886274 15 6 0 0.489608 -1.408119 0.897896 16 6 0 -3.943030 -0.806598 0.487175 17 6 0 -3.470915 -0.247076 -1.766974 18 6 0 2.659174 -0.984094 1.074749 19 6 0 -5.286094 -0.988997 0.207886 20 6 0 -4.810046 -0.419436 -2.100337 21 6 0 -3.204248 2.529782 1.300492 22 6 0 2.417776 -1.300073 2.383189 23 6 0 -5.695327 -0.787496 -1.100862 24 6 0 3.954256 -0.573955 0.498317 25 6 0 -2.799545 3.644633 -0.422001 26 6 0 5.152422 -0.726625 1.207267 27 6 0 3.990785 -0.017067 -0.785954 28 6 0 6.357906 -0.324101 0.655502 29 6 0 5.190861 0.386959 -1.349312 30 6 0 6.380036 0.235799 -0.627379 31 6 0 7.626274 0.652423 -1.204473 32 1 0 -1.530050 -1.997432 1.061942 33 1 0 -0.313464 1.081789 1.108068 34 1 0 -1.735776 0.429435 1.952775 35 1 0 -0.160514 -2.178893 -1.666715 36 1 0 -1.815202 -2.714684 -1.308039 37 1 0 -0.436354 -3.526934 -0.546339 38 1 0 -1.012989 1.183531 -1.365882 39 1 0 -2.758176 0.034138 -2.532321 40 1 0 -5.982967 -1.275858 0.984904 41 1 0 -5.163922 -0.272642 -3.113432 42 1 0 -3.613673 2.120686 2.212694 43 1 0 3.102706 -1.306876 3.218042 44 1 0 -2.867086 4.390579 -1.200652 45 1 0 5.152881 -1.174155 2.194853 46 1 0 3.064546 0.097192 -1.336324 47 1 0 7.280867 -0.447106 1.210466 48 1 0 5.210559 0.819793 -2.343025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599725 4.266360 6.292704 0.000000 5 N 5.073771 3.507206 6.083329 2.957229 0.000000 6 N 2.560109 5.326256 8.705822 3.094899 4.811225 7 N 5.960522 4.643843 6.400497 2.824450 1.353472 8 N 7.159347 4.714854 5.975913 4.773107 2.188169 9 N 9.347974 12.814226 15.748440 9.486943 11.059516 10 C 3.851013 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106912 6.372568 2.392343 3.829927 12 C 3.663063 2.940868 6.368566 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419628 2.855129 14 C 3.920847 4.114530 6.398565 2.824128 5.019519 15 C 1.745011 4.151605 7.839122 3.014470 4.311981 16 C 5.234332 1.352219 3.588365 3.734407 3.369817 17 C 6.251440 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247263 9.963068 4.362961 5.656509 19 C 6.542721 2.333202 2.343813 4.864702 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943023 3.577845 5.813132 4.189381 1.340465 22 C 1.715535 6.006719 10.147156 5.111137 5.868188 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981577 7.622260 11.115917 5.148986 6.607340 25 C 7.097798 5.189496 6.301248 4.032846 2.089274 26 C 4.705541 8.724341 12.422928 6.530711 7.789615 27 C 4.968968 8.021223 11.039779 4.836131 6.610095 28 C 6.079533 9.992590 13.521731 7.446640 8.795506 29 C 6.287216 9.382407 12.256666 6.008147 7.765932 30 C 6.759386 10.288721 13.447100 7.223092 8.785674 31 C 8.190409 11.681615 14.707691 8.451543 10.023962 32 H 2.775224 2.359729 6.080349 3.304500 4.075688 33 H 3.334291 3.904266 7.419156 2.568788 2.075252 34 H 3.346351 2.317428 6.386273 3.352882 2.059637 35 H 4.388046 4.965861 6.944830 2.534697 5.202589 36 H 4.787522 3.923937 5.467592 3.116689 5.151466 37 H 3.827495 4.628442 7.092633 3.850435 5.928582 38 H 5.212846 4.584347 6.350539 0.972470 2.488775 39 H 6.458627 4.491695 4.493296 2.328693 3.847235 40 H 6.949121 2.570430 2.608405 5.836231 5.085646 41 H 8.353038 5.191087 2.597650 4.752837 5.391545 42 H 5.823233 3.153856 5.825013 4.845583 2.128019 43 H 2.452408 6.815831 11.105901 6.150694 6.683682 44 H 8.043790 6.191530 6.756480 4.633571 3.130130 45 H 4.439174 8.714829 12.667204 7.041128 8.081982 46 H 4.898320 7.387793 10.111642 3.882528 5.892292 47 H 6.780115 10.858918 14.518252 8.493394 9.731951 48 H 7.108276 9.845932 12.367099 6.148694 8.027101 6 7 8 9 10 6 N 0.000000 7 N 5.130415 0.000000 8 N 6.980274 2.254773 0.000000 9 N 7.612600 10.698687 12.768802 0.000000 10 C 3.203520 2.980903 4.424095 10.334669 0.000000 11 C 2.491470 4.471305 5.864698 10.046304 1.558366 12 C 3.551498 2.430230 3.603360 10.354055 1.549000 13 C 4.652256 3.361871 4.203362 11.780547 1.536038 14 C 3.034562 5.407055 6.926108 10.128072 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509523 4.205696 4.390070 12.886127 2.574282 17 C 5.475844 3.643987 4.509527 12.167822 2.548439 18 C 1.379295 6.027234 7.802874 6.864822 4.411317 19 C 6.842398 5.099842 4.860423 14.184480 3.864204 20 C 6.815353 4.634445 4.967495 13.524028 3.842684 21 C 6.049439 2.199937 1.323639 12.301726 3.533943 22 C 2.314179 6.502381 7.985302 7.766086 4.791724 23 C 7.380690 5.253370 5.111317 14.449863 4.328415 24 C 2.458250 6.739034 8.670084 5.389329 5.516186 25 C 6.440840 1.321879 1.355371 11.803513 4.085034 26 C 3.736046 7.974633 9.821652 4.831790 6.818992 27 C 2.841437 6.462327 8.566840 4.832301 5.547228 28 C 4.873874 8.821472 10.748206 3.509340 7.912317 29 C 4.224029 7.476200 9.610423 3.509752 6.841439 30 C 5.069689 8.600165 10.652773 2.595174 7.922889 31 C 6.470819 9.731215 11.799464 1.160001 9.244392 32 H 3.327965 4.961006 5.978794 10.940196 2.140744 33 H 2.964181 2.720437 4.198895 9.369009 2.164732 34 H 3.991402 3.305039 3.917085 10.998428 2.197746 35 H 2.808521 5.334668 7.110546 9.347435 2.830015 36 H 4.068644 5.512393 6.830456 11.091854 2.771330 37 H 3.274986 6.411619 7.883659 10.194417 3.500354 38 H 3.769554 1.992457 4.082284 9.653261 1.934936 39 H 5.247115 3.539388 4.825751 11.464116 2.713513 40 H 7.577892 5.922798 5.388326 15.027512 4.725740 41 H 7.554827 5.217768 5.568712 13.929970 4.711417 42 H 6.375459 3.227746 2.152861 12.897806 3.925032 43 H 3.356744 7.350507 8.732723 7.730685 5.807871 44 H 7.161978 2.101102 2.150413 12.002124 4.923947 45 H 4.091012 8.431131 10.131609 5.633758 7.126139 46 H 2.472604 5.647260 7.818206 5.649925 4.744659 47 H 5.836511 9.802481 11.669783 3.492126 8.900161 48 H 4.856448 7.560785 9.749222 3.492491 7.154478 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837527 4.492082 17 C 3.567254 3.638337 1.394849 3.628519 4.912768 18 C 3.672808 4.411994 5.890264 4.293293 2.217677 19 C 4.447712 4.387821 2.448947 4.860637 5.831853 20 C 4.744811 4.797878 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456447 6.032857 5.414215 22 C 3.915454 4.551344 6.182100 4.770532 2.436309 23 C 5.075545 5.073218 2.792477 5.193528 6.529443 24 C 4.941083 5.523964 7.021231 5.352800 3.585984 25 C 5.612396 3.475188 4.082790 6.531284 6.171787 26 C 6.160071 6.703434 8.326687 6.588515 4.722497 27 C 5.226071 5.710821 7.009155 5.442391 4.126574 28 C 7.353985 7.817159 9.424486 7.674125 5.972502 29 C 6.587462 6.981242 8.277666 6.710278 5.511264 30 C 7.538429 7.938896 9.403985 7.727841 6.302862 31 C 8.919135 9.262555 10.705732 9.041843 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746493 1.088993 2.863169 4.224694 3.072736 35 H 2.167598 4.191681 3.541380 1.090545 2.755717 36 H 2.171107 4.245502 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224505 2.424311 2.713551 3.780873 3.754881 39 H 3.755004 3.880100 2.130443 3.634374 4.939088 40 H 5.160538 5.068033 3.424298 5.641054 6.474511 41 H 5.625923 5.705836 3.422496 5.392473 7.024419 42 H 4.988065 2.864140 3.752883 6.272105 5.569387 43 H 4.950297 5.421942 7.181670 5.813771 3.495943 44 H 6.467502 4.458298 4.880761 7.254570 7.021125 45 H 6.338527 6.921036 8.607435 6.861644 4.845921 46 H 4.583201 5.063693 6.148130 4.728062 3.726661 47 H 8.289261 8.742843 10.415732 8.629944 6.866036 48 H 7.054666 7.380793 8.513493 7.064891 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796806 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146252 6.839445 4.231982 4.779343 22 C 6.655693 7.280751 1.367527 8.011138 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900720 7.769913 1.475711 9.254225 9.142749 25 C 4.684829 4.171941 7.311840 5.296245 4.834830 26 C 9.124263 9.134441 2.510007 10.489529 10.501684 27 C 8.074010 7.529427 2.484058 9.380450 8.907532 28 C 10.313604 10.123243 3.780473 11.671555 11.503343 29 C 9.392829 8.694987 3.763681 10.681044 10.061433 30 C 10.435254 9.928398 4.269683 11.759949 11.305613 31 C 11.783005 11.147785 5.704833 13.092680 12.514531 32 H 2.751530 3.851424 4.310060 3.981736 4.821665 33 H 4.138269 4.472276 3.620160 5.461276 5.724229 34 H 2.923650 4.159917 4.699423 4.202541 5.157464 35 H 4.563975 3.834153 4.110208 5.585835 4.990177 36 H 3.375091 3.006842 5.356553 4.162105 3.855514 37 H 4.556880 4.632060 4.321603 5.525393 5.585753 38 H 3.997446 2.872092 4.913253 5.045399 4.186475 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413925 4.632973 7.091064 4.060342 5.146433 43 H 7.572999 8.317816 2.212378 8.918187 9.575195 44 H 5.569297 4.710964 8.037668 6.064274 5.265052 45 H 9.262120 9.535481 2.740316 10.628006 10.875577 46 H 7.297130 6.558676 2.673346 8.561401 7.928418 47 H 11.252922 11.158225 4.654763 12.618531 12.536042 48 H 9.718198 8.765731 4.630848 10.952561 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793361 8.844421 0.000000 24 C 7.843523 2.537865 9.783528 0.000000 25 C 2.091330 7.716194 5.337619 8.016066 0.000000 26 C 8.969215 3.031488 11.090754 1.400543 9.219338 27 C 7.912534 3.763499 9.721805 1.400290 7.723282 28 C 9.999773 4.411581 12.189339 2.421708 10.038465 29 C 9.060409 4.946478 10.952176 2.422041 8.678648 30 C 10.041791 5.207872 12.127890 2.794155 9.794236 31 C 11.273843 6.619064 13.399595 4.229328 10.874892 32 H 4.832754 4.221058 4.846772 5.693994 5.970478 33 H 3.238880 3.841728 6.110487 4.618086 3.884570 34 H 2.644493 4.519784 5.146228 5.958079 4.136263 35 H 6.343521 4.880740 5.735010 4.918792 6.513621 36 H 6.019827 5.791752 4.337320 6.413446 6.495762 37 H 6.910560 4.656941 5.955570 5.393407 7.551921 38 H 3.704532 5.656321 5.087187 5.589053 3.184293 39 H 4.595397 7.261738 3.369126 7.389945 4.182204 40 H 4.722687 8.516353 2.161401 9.973858 6.027005 41 H 5.583604 9.420754 2.144272 9.812069 5.308402 42 H 1.080324 6.936068 4.875496 8.214239 3.150689 43 H 7.627229 1.079887 9.814687 2.942654 8.520794 44 H 3.135597 8.553198 5.900963 8.606033 1.080414 45 H 9.184805 2.744471 11.344376 2.162216 9.659696 46 H 7.222747 4.025597 8.807582 2.146609 6.914325 47 H 10.899890 5.074691 13.184829 3.404349 11.000999 48 H 9.327822 5.884774 11.093453 3.405004 8.708147 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149486 8.073728 7.527955 8.391102 33 H 5.758134 4.829220 6.832900 6.067874 6.966378 34 H 7.024210 6.363450 8.231551 7.673583 8.518280 35 H 6.212579 4.762616 7.163989 5.943193 7.049095 36 H 7.669871 6.423333 8.738998 7.662037 8.736738 37 H 6.492401 5.654745 7.606874 6.901367 7.786392 38 H 6.948531 5.178369 7.790317 6.254802 7.490020 39 H 8.782986 6.971434 9.664031 8.044325 9.336830 40 H 11.151143 10.207655 12.381902 11.535509 12.558997 41 H 11.193815 9.449399 12.122708 10.524672 11.819558 42 H 9.271595 8.449240 10.384326 9.654714 10.559026 43 H 2.929375 4.299334 4.257791 5.300018 5.282802 44 H 9.813071 8.162702 10.524923 8.998976 10.153822 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280799 3.311165 0.000000 34 H 9.882607 2.593374 1.778220 0.000000 35 H 8.298438 3.058451 4.284258 4.731335 0.000000 36 H 10.024450 2.492503 4.744049 4.530420 1.775870 37 H 9.105280 2.474291 4.898214 4.856637 1.774414 38 H 8.657077 4.034873 2.572958 3.479161 3.481825 39 H 10.487242 4.307469 4.508505 4.617104 3.520601 40 H 13.918444 4.511660 6.141412 4.677973 6.461232 41 H 12.964914 5.797730 6.571339 6.157236 5.546250 42 H 11.839308 4.756533 3.631926 2.540548 6.742441 43 H 6.622700 5.156362 4.672037 5.294014 5.938844 44 H 11.139319 6.907509 4.774857 5.187931 7.120443 45 H 4.583610 6.828091 6.012596 7.076983 6.644800 46 H 4.597284 5.590120 4.284324 5.828520 3.961153 47 H 2.675855 8.947504 7.747378 9.089510 8.164031 48 H 2.675816 8.060171 6.518705 8.176665 6.188532 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815874 0.000000 39 H 3.153426 4.692144 2.393190 0.000000 40 H 4.969716 6.178751 6.022912 4.948357 0.000000 41 H 4.520724 6.287312 4.733352 2.493877 4.298097 42 H 6.245868 7.042956 4.521949 5.253639 4.319437 43 H 6.830312 5.623537 6.644805 8.319551 9.356139 44 H 7.183506 8.308044 3.708118 4.556729 6.825971 45 H 7.949696 6.655017 7.500364 9.294674 11.201849 46 H 5.631997 5.100458 4.219869 5.944617 9.440914 47 H 9.706866 8.492774 8.836548 10.724851 13.291614 48 H 7.932531 7.349132 6.310282 8.009608 11.864311 41 42 43 44 45 41 H 0.000000 42 H 6.041434 0.000000 43 H 10.463955 7.607145 0.000000 44 H 5.538937 4.166622 9.360783 0.000000 45 H 11.637313 9.365295 2.295157 10.335162 0.000000 46 H 8.426303 7.828708 4.766037 7.323649 4.294960 47 H 13.175709 11.237838 4.714509 11.497723 2.454780 48 H 10.460249 10.015686 6.315950 8.905272 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971444354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550285929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1995 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1630 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003577 -0.000002361 2 9 0.000000403 -0.000002280 -0.000000370 3 9 -0.000000349 0.000002031 0.000000483 4 8 -0.000000261 0.000001753 0.000000642 5 7 0.000000103 -0.000000900 0.000003302 6 7 0.000000077 -0.000000440 -0.000001730 7 7 0.000000067 0.000000509 0.000004119 8 7 0.000000333 -0.000000705 0.000005843 9 7 -0.000000349 0.000001967 -0.000000570 10 6 -0.000000058 0.000000184 0.000000150 11 6 -0.000000003 -0.000000373 -0.000001804 12 6 0.000000244 -0.000001321 0.000001500 13 6 -0.000000152 0.000000672 0.000000273 14 6 -0.000000274 0.000001161 -0.000003097 15 6 0.000000100 -0.000001202 -0.000001781 16 6 0.000000111 -0.000000558 -0.000000082 17 6 -0.000000398 0.000002404 0.000000614 18 6 0.000000266 -0.000001548 -0.000001679 19 6 0.000000028 -0.000000147 0.000000047 20 6 -0.000000476 0.000002897 0.000000671 21 6 0.000000482 -0.000001663 0.000004248 22 6 0.000000493 -0.000003243 -0.000002182 23 6 -0.000000289 0.000001590 0.000000418 24 6 0.000000124 -0.000000826 -0.000001579 25 6 -0.000000099 0.000000539 0.000005547 26 6 0.000000283 -0.000001797 -0.000002045 27 6 -0.000000177 0.000000907 -0.000000863 28 6 0.000000141 -0.000001077 -0.000001827 29 6 -0.000000259 0.000001624 -0.000000554 30 6 -0.000000108 0.000000634 -0.000001066 31 6 -0.000000297 0.000001320 -0.000000788 32 1 0.000000204 -0.000001413 -0.000002177 33 1 0.000000297 -0.000001484 0.000001621 34 1 0.000000484 -0.000002575 0.000001095 35 1 -0.000000441 0.000002187 -0.000002737 36 1 -0.000000370 0.000001758 -0.000003061 37 1 -0.000000218 0.000000703 -0.000004465 38 1 -0.000000257 0.000001774 0.000001931 39 1 -0.000000603 0.000003385 0.000000804 40 1 0.000000202 -0.000001164 -0.000000178 41 1 -0.000000731 0.000004246 0.000000957 42 1 0.000000602 -0.000002835 0.000003778 43 1 0.000000707 -0.000004391 -0.000002370 44 1 -0.000000151 0.000001630 0.000006614 45 1 0.000000486 -0.000003112 -0.000002655 46 1 -0.000000310 0.000001666 -0.000000466 47 1 0.000000276 -0.000001861 -0.000002176 48 1 -0.000000527 0.000002952 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000053 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00311 0.00377 0.00485 0.00624 Eigenvalues --- 0.00774 0.00923 0.01169 0.01469 0.01524 Eigenvalues --- 0.01687 0.01837 0.01910 0.02086 0.02101 Eigenvalues --- 0.02150 0.02160 0.02163 0.02196 0.02202 Eigenvalues --- 0.02212 0.02215 0.02220 0.02242 0.02254 Eigenvalues --- 0.02259 0.02276 0.02287 0.02308 0.02464 Eigenvalues --- 0.02500 0.02522 0.02710 0.03278 0.03883 Eigenvalues --- 0.04939 0.05069 0.05336 0.05558 0.05611 Eigenvalues --- 0.05689 0.06007 0.06491 0.06582 0.06939 Eigenvalues --- 0.07668 0.08250 0.08390 0.09337 0.12438 Eigenvalues --- 0.14724 0.15244 0.15608 0.15947 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16019 Eigenvalues --- 0.16039 0.16061 0.16178 0.16373 0.17180 Eigenvalues --- 0.17575 0.19418 0.20317 0.21954 0.22282 Eigenvalues --- 0.22754 0.23054 0.23352 0.23873 0.24044 Eigenvalues --- 0.24184 0.24731 0.24791 0.24928 0.25031 Eigenvalues --- 0.25203 0.25582 0.25861 0.26514 0.27373 Eigenvalues --- 0.27995 0.28888 0.29451 0.30489 0.31868 Eigenvalues --- 0.32471 0.32639 0.33564 0.34439 0.34516 Eigenvalues --- 0.34536 0.34589 0.34687 0.34844 0.35091 Eigenvalues --- 0.35420 0.35490 0.35525 0.35574 0.35650 Eigenvalues --- 0.35734 0.35777 0.36012 0.36060 0.36210 Eigenvalues --- 0.36371 0.40328 0.41363 0.42071 0.42690 Eigenvalues --- 0.43069 0.43514 0.44416 0.45735 0.46308 Eigenvalues --- 0.46484 0.46830 0.47425 0.47628 0.47829 Eigenvalues --- 0.47921 0.48955 0.49641 0.50041 0.52009 Eigenvalues --- 0.52652 0.53675 0.54822 0.56361 0.61064 Eigenvalues --- 0.64708 0.65579 1.28783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.55560628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89364111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 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2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.337457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763374 -1.700922 2.596235 2 9 0 -3.549660 -1.000703 1.766285 3 9 0 -6.991808 -0.957054 -1.399242 4 8 0 -0.814828 0.236745 -1.265421 5 7 0 -2.119546 2.019190 0.700748 6 7 0 1.555873 -1.052547 0.249809 7 7 0 -1.849180 2.725810 -0.421516 8 7 0 -3.659120 3.572189 0.623359 9 7 0 8.633492 0.989743 -1.670625 10 6 0 -1.514220 -0.222260 -0.134425 11 6 0 -0.878665 -1.580674 0.288998 12 6 0 -1.367527 0.817605 1.004242 13 6 0 -2.998777 -0.433042 -0.467702 14 6 0 -0.819010 -2.561806 -0.886279 15 6 0 0.489601 -1.408146 0.897885 16 6 0 -3.943027 -0.806568 0.487196 17 6 0 -3.470930 -0.247110 -1.766973 18 6 0 2.659165 -0.984117 1.074745 19 6 0 -5.286096 -0.988957 0.207926 20 6 0 -4.810067 -0.419461 -2.100317 21 6 0 -3.204181 2.529810 1.300482 22 6 0 2.417767 -1.300111 2.383181 23 6 0 -5.695341 -0.787484 -1.100823 24 6 0 3.954245 -0.573958 0.498323 25 6 0 -2.799525 3.644618 -0.422050 26 6 0 5.152416 -0.726682 1.207253 27 6 0 3.990766 -0.016995 -0.785915 28 6 0 6.357899 -0.324133 0.655501 29 6 0 5.190839 0.387056 -1.349261 30 6 0 6.380020 0.235843 -0.627347 31 6 0 7.626256 0.652493 -1.204427 32 1 0 -1.530062 -1.997440 1.061931 33 1 0 -0.313426 1.081777 1.108006 34 1 0 -1.735727 0.429448 1.952751 35 1 0 -0.160519 -2.178933 -1.666720 36 1 0 -1.815216 -2.714702 -1.308048 37 1 0 -0.436381 -3.526964 -0.546336 38 1 0 -1.012997 1.183489 -1.365935 39 1 0 -2.758196 0.034076 -2.532335 40 1 0 -5.982965 -1.275790 0.984958 41 1 0 -5.163952 -0.272690 -3.113413 42 1 0 -3.613577 2.120739 2.212708 43 1 0 3.102696 -1.306916 3.218035 44 1 0 -2.867082 4.390548 -1.200715 45 1 0 5.152879 -1.174272 2.194812 46 1 0 3.064523 0.097304 -1.336269 47 1 0 7.280864 -0.447178 1.210448 48 1 0 5.210532 0.819948 -2.342948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755571 4.676628 0.000000 4 O 4.599746 4.266359 6.292705 0.000000 5 N 5.073789 3.507185 6.083331 2.957231 0.000000 6 N 2.560110 5.326242 8.705822 3.094903 4.811197 7 N 5.960554 4.643813 6.400473 2.824447 1.353472 8 N 7.159357 4.714828 5.975932 4.773119 2.188169 9 N 9.347970 12.814188 15.748450 9.486936 11.059430 10 C 3.851024 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106921 6.372564 2.392343 3.829927 12 C 3.663080 2.940860 6.368570 2.407124 1.449637 13 C 5.014879 2.369896 4.133600 2.419629 2.855129 14 C 3.920837 4.114558 6.398578 2.824120 5.019519 15 C 1.745011 4.151596 7.839117 3.014481 4.311976 16 C 5.234322 1.352218 3.588364 3.734407 3.369807 17 C 6.251438 3.613587 3.610516 2.746005 3.612755 18 C 2.534318 6.247240 9.963063 4.362970 5.656483 19 C 6.542706 2.333202 2.343813 4.864702 4.395322 20 C 7.400202 4.108172 2.353828 4.133955 4.586054 21 C 5.943026 3.577828 5.813162 4.189393 1.340465 22 C 1.715535 6.006695 10.147143 5.111154 5.868181 23 C 7.497840 3.587439 1.341131 4.989543 4.889723 24 C 3.981575 7.622232 11.115916 5.148990 6.607294 25 C 7.097823 5.189462 6.301232 4.032851 2.089274 26 C 4.705540 8.724318 12.422925 6.530721 7.789595 27 C 4.968965 8.021186 11.039783 4.836119 6.610002 28 C 6.079532 9.992562 13.521732 7.446646 8.795469 29 C 6.287213 9.382368 12.256673 6.008134 7.765831 30 C 6.759383 10.288686 13.447104 7.223087 8.785601 31 C 8.190406 11.681578 14.707698 8.451536 10.023882 32 H 2.775223 2.359740 6.080332 3.304498 4.075691 33 H 3.334327 3.904262 7.419158 2.568782 2.075252 34 H 3.346349 2.317424 6.386284 3.352882 2.059637 35 H 4.388036 4.965886 6.944857 2.534692 5.202589 36 H 4.787515 3.923979 5.467609 3.116670 5.151467 37 H 3.827478 4.628467 7.092637 3.850430 5.928582 38 H 5.212879 4.584337 6.350529 0.972470 2.488780 39 H 6.458630 4.491694 4.493296 2.328696 3.847256 40 H 6.949103 2.570432 2.608403 5.836232 5.085634 41 H 8.353030 5.191088 2.597651 4.752838 5.391562 42 H 5.823219 3.153851 5.825069 4.845596 2.128018 43 H 2.452409 6.815804 11.105884 6.150713 6.683676 44 H 8.043820 6.191492 6.756450 4.633574 3.130129 45 H 4.439174 8.714812 12.667195 7.041145 8.081992 46 H 4.898316 7.387751 10.111648 3.882503 5.892169 47 H 6.780115 10.858894 14.518251 8.493404 9.731931 48 H 7.108273 9.845889 12.367110 6.148671 8.026974 6 7 8 9 10 6 N 0.000000 7 N 5.130404 0.000000 8 N 6.980249 2.254774 0.000000 9 N 7.612602 10.698626 12.768700 0.000000 10 C 3.203511 2.980895 4.424102 10.334647 0.000000 11 C 2.491471 4.471301 5.864702 10.046307 1.558367 12 C 3.551465 2.430231 3.603360 10.353981 1.549000 13 C 4.652252 3.361852 4.203373 11.780536 1.536038 14 C 3.034572 5.407045 6.926119 10.128104 2.553835 15 C 1.297455 4.929533 6.487756 8.869616 2.547015 16 C 5.509515 4.205669 4.390064 12.886107 2.574283 17 C 5.475845 3.643979 4.509562 12.167831 2.548439 18 C 1.379295 6.027231 7.802845 6.864820 4.411311 19 C 6.842393 5.099812 4.860421 14.184468 3.864204 20 C 6.815356 4.634432 4.967531 13.524044 3.842684 21 C 6.049406 2.199936 1.323639 12.301617 3.533952 22 C 2.314179 6.502399 7.985289 7.766081 4.791725 23 C 7.380689 5.253347 5.111335 14.449868 4.328415 24 C 2.458250 6.739014 8.670035 5.389328 5.516174 25 C 6.440826 1.321879 1.355371 11.803439 4.085031 26 C 3.736042 7.974643 9.821629 4.831789 6.818987 27 C 2.841443 6.462254 8.566741 4.832301 5.547202 28 C 4.873872 8.821465 10.748164 3.509338 7.912308 29 C 4.224034 7.476119 9.610312 3.509753 6.841412 30 C 5.069690 8.600118 10.652690 2.595174 7.922870 31 C 6.470820 9.731159 11.799370 1.160002 9.244371 32 H 3.327966 4.961002 5.978796 10.940199 2.140744 33 H 2.964139 2.720445 4.198893 9.368917 2.164730 34 H 3.991359 3.305040 3.917084 10.998340 2.197747 35 H 2.808528 5.334661 7.110561 9.347468 2.830018 36 H 4.068650 5.512374 6.830470 11.091883 2.771327 37 H 3.275005 6.411611 7.883667 10.194472 3.500353 38 H 3.769559 1.992456 4.082297 9.653244 1.934934 39 H 5.247120 3.539393 4.825797 11.464135 2.713513 40 H 7.577886 5.922765 5.388312 15.027494 4.725740 41 H 7.554832 5.217760 5.568759 13.929998 4.711417 42 H 6.375416 3.227745 2.152861 12.897679 3.925045 43 H 3.356744 7.350529 8.732707 7.730675 5.807873 44 H 7.161971 2.101102 2.150414 12.002062 4.923942 45 H 4.091003 8.431171 10.131619 5.633758 7.126141 46 H 2.472615 5.647148 7.818078 5.649926 4.744622 47 H 5.836508 9.802492 11.669757 3.492124 8.900156 48 H 4.856456 7.560671 9.749079 3.492492 7.154444 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526763 2.528184 0.000000 14 C 1.532141 3.910928 3.075423 0.000000 15 C 1.507534 2.900724 3.870974 2.495322 0.000000 16 C 3.166834 3.088443 1.393901 3.837548 4.492076 17 C 3.567247 3.638345 1.394848 3.628514 4.912766 18 C 3.672808 4.411963 5.890258 4.293299 2.217677 19 C 4.447713 4.387821 2.448947 4.860658 5.831846 20 C 4.744804 4.797885 2.438521 4.689570 6.168726 21 C 4.829824 2.528379 3.456466 6.032870 5.414204 22 C 3.915454 4.551334 6.182095 4.770531 2.436309 23 C 5.075542 5.073223 2.792477 5.193540 6.529438 24 C 4.941084 5.523917 7.021224 5.352814 3.585984 25 C 5.612394 3.475188 4.082780 6.531282 6.171790 26 C 6.160067 6.703409 8.326683 6.588512 4.722494 27 C 5.226078 5.710737 7.009142 5.442433 4.126578 28 C 7.353983 7.817121 9.424481 7.674131 5.972500 29 C 6.587468 6.981155 8.277653 6.710322 5.511267 30 C 7.538430 7.938830 9.403975 7.727866 6.302863 31 C 8.919138 9.262484 10.705722 9.041872 7.719961 32 H 1.093361 2.820324 2.635193 2.149331 2.110265 33 H 2.842343 1.091642 3.462463 4.184314 2.624637 34 H 2.746492 1.088993 2.863176 4.224696 3.072714 35 H 2.167598 4.191676 3.541397 1.090545 2.755715 36 H 2.171107 4.245504 2.704251 1.092562 3.447522 37 H 2.163664 4.706017 4.018011 1.092473 2.726280 38 H 3.224507 2.424315 2.713543 3.780864 3.754896 39 H 3.754994 3.880111 2.130443 3.634356 4.939088 40 H 5.160542 5.068031 3.424299 5.641081 6.474504 41 H 5.625914 5.705845 3.422496 5.392467 7.024416 42 H 4.988072 2.864138 3.752915 6.272125 5.569367 43 H 4.950296 5.421933 7.181664 5.813770 3.495943 44 H 6.467498 4.458298 4.880744 7.254563 7.021131 45 H 6.338518 6.921035 8.607434 6.861620 4.845914 46 H 4.583212 5.063585 6.148112 4.728126 3.726667 47 H 8.289257 8.742818 10.415729 8.629940 6.866033 48 H 7.054675 7.380687 8.513477 7.064950 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630662 6.796808 0.000000 19 C 1.383868 2.783054 7.992407 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512656 4.146290 6.839405 4.231994 4.779384 22 C 6.655678 7.280751 1.367527 8.011121 8.550958 23 C 2.364905 2.384065 8.635366 1.385964 1.384970 24 C 7.900705 7.769917 1.475711 9.254213 9.142754 25 C 4.684804 4.171948 7.311831 5.296218 4.834832 26 C 9.124251 9.134446 2.510006 10.489518 10.501689 27 C 8.073990 7.529431 2.484058 9.380437 8.907541 28 C 10.313590 10.123250 3.780473 11.671544 11.503350 29 C 9.392808 8.694993 3.763681 10.681031 10.061445 30 C 10.435235 9.928404 4.269682 11.759936 11.305623 31 C 11.782986 11.147792 5.704831 13.092667 12.514544 32 H 2.751526 3.851405 4.310060 3.981727 4.821645 33 H 4.138268 4.472279 3.620127 5.461276 5.724232 34 H 2.923655 4.159928 4.699376 4.202547 5.157477 35 H 4.564001 3.834164 4.110211 5.585864 4.990195 36 H 3.375123 3.006828 5.356558 4.162137 3.855509 37 H 4.556896 4.632049 4.321618 5.525407 5.585746 38 H 3.997437 2.872086 4.913268 5.045387 4.186467 39 H 3.350832 1.082975 6.587529 3.865994 2.145346 40 H 2.151577 3.865440 8.647517 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413950 4.633024 7.091007 4.060379 5.146493 43 H 7.572982 8.317815 2.212377 8.918167 9.575190 44 H 5.569265 4.710960 8.037670 6.064236 5.265041 45 H 9.262110 9.535484 2.740314 10.627995 10.875577 46 H 7.297107 6.558679 2.673345 8.561386 7.928428 47 H 11.252910 11.158232 4.654763 12.618520 12.536049 48 H 9.718175 8.765737 4.630847 10.952547 10.099871 21 22 23 24 25 21 C 0.000000 22 C 6.888166 0.000000 23 C 4.793390 8.844411 0.000000 24 C 7.843462 2.537863 9.783526 0.000000 25 C 2.091330 7.716203 5.337604 8.016039 0.000000 26 C 8.969177 3.031490 11.090751 1.400543 9.219341 27 C 7.912429 3.763494 9.721805 1.400290 7.723202 28 C 9.999718 4.411581 12.189338 2.421708 10.038451 29 C 9.060292 4.946472 10.952178 2.422041 8.678557 30 C 10.041699 5.207868 12.127891 2.794154 9.794179 31 C 11.273741 6.619059 13.399598 4.229326 10.874825 32 H 4.832761 4.221058 4.846757 5.693995 5.970474 33 H 3.238875 3.841728 6.110489 4.618029 3.884574 34 H 2.644491 4.519752 5.146239 5.958017 4.136262 35 H 6.343535 4.880736 5.735036 4.918804 6.513624 36 H 6.019847 5.791751 4.337336 6.413458 6.495753 37 H 6.910569 4.656942 5.955575 5.393436 7.551919 38 H 3.704544 5.656348 5.087177 5.589058 3.184298 39 H 4.595442 7.261745 3.369126 7.389956 4.182227 40 H 4.722689 8.516332 2.161401 9.973842 6.026971 41 H 5.583653 9.420754 2.144272 9.812080 5.308413 42 H 1.080324 6.936021 4.875550 8.214161 3.150688 43 H 7.627199 1.079887 9.814673 2.942651 8.520805 44 H 3.135596 8.553218 5.900935 8.606019 1.080414 45 H 9.184797 2.744478 11.344369 2.162215 9.659731 46 H 7.222616 4.025590 8.807582 2.146609 6.914209 47 H 10.899850 5.074693 13.184828 3.404348 11.001004 48 H 9.327679 5.884767 11.093457 3.405005 8.708020 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720235 2.453947 2.454116 1.435173 32 H 6.803783 6.149491 8.073727 7.527960 8.391104 33 H 5.758107 4.829110 6.832856 6.067762 6.966296 34 H 7.024167 6.363358 8.231496 7.673487 8.518201 35 H 6.212571 4.762663 7.163990 5.943241 7.049120 36 H 7.669867 6.423369 8.739001 7.662076 8.736760 37 H 6.492404 5.654813 7.606890 6.901438 7.786438 38 H 6.948551 5.178342 7.790329 6.254771 7.490010 39 H 8.782998 6.971447 9.664046 8.044341 9.336845 40 H 11.151128 10.207638 12.381886 11.535490 12.558980 41 H 11.193825 9.449417 12.122722 10.524695 11.819578 42 H 9.271536 8.449123 10.384249 9.654586 10.558917 43 H 2.929380 4.299323 4.257791 5.300007 5.282795 44 H 9.813088 8.162633 10.524924 8.998895 10.153779 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280711 3.311179 0.000000 34 H 9.882522 2.593385 1.778220 0.000000 35 H 8.298466 3.058451 4.284241 4.731332 0.000000 36 H 10.024476 2.492504 4.744043 4.530431 1.775870 37 H 9.105331 2.474288 4.898210 4.856637 1.774415 38 H 8.657062 4.034873 2.572961 3.479165 3.481820 39 H 10.487259 4.307449 4.508510 4.617115 3.520600 40 H 13.918425 4.511657 6.141412 4.677979 6.461265 41 H 12.964937 5.797707 6.571344 6.157250 5.546263 42 H 11.839189 4.756545 3.631915 2.540544 6.742459 43 H 6.622691 5.156362 4.672041 5.293982 5.938840 44 H 11.139264 6.907501 4.774863 5.187930 7.120444 45 H 4.583610 6.828084 6.012603 7.076963 6.644770 46 H 4.597285 5.590128 4.284181 5.828410 3.961230 47 H 2.675853 8.947502 7.747350 9.089466 8.164022 48 H 2.675816 8.060179 6.518570 8.176554 6.188599 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980301 4.815869 0.000000 39 H 3.153390 4.692123 2.393190 0.000000 40 H 4.969756 6.178773 6.022901 4.948357 0.000000 41 H 4.520708 6.287297 4.733346 2.493876 4.298097 42 H 6.245904 7.042971 4.521961 5.253691 4.319465 43 H 6.830311 5.623537 6.644834 8.319560 9.356113 44 H 7.183489 8.308038 3.708120 4.556744 6.825926 45 H 7.949673 6.654989 7.500399 9.294683 11.201834 46 H 5.632053 5.100553 4.219815 5.944629 9.440896 47 H 9.706861 8.492776 8.836569 10.724866 13.291599 48 H 7.932585 7.349224 6.310232 8.009624 11.864293 41 42 43 44 45 41 H 0.000000 42 H 6.041500 0.000000 43 H 10.463954 7.607091 0.000000 44 H 5.538935 4.166622 9.360806 0.000000 45 H 11.637315 9.365264 2.295175 10.335212 0.000000 46 H 8.426323 7.828572 4.766023 7.323541 4.294959 47 H 13.175722 11.237774 4.714513 11.497744 2.454782 48 H 10.460277 10.015536 6.315936 8.905152 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627142 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8984393158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8563234639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000003 0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000283 -0.000003377 -0.000002393 2 9 0.000000361 -0.000002295 -0.000000298 3 9 -0.000000573 0.000002029 0.000000377 4 8 -0.000000432 0.000001625 0.000000414 5 7 -0.000000070 -0.000000892 0.000003563 6 7 -0.000000351 -0.000000453 -0.000001176 7 7 -0.000000164 0.000000659 0.000004040 8 7 0.000000407 -0.000001062 0.000005304 9 7 -0.000000635 0.000001816 -0.000000500 10 6 0.000000016 0.000000112 0.000000538 11 6 0.000000151 -0.000000336 -0.000001666 12 6 0.000000444 -0.000001445 0.000001258 13 6 -0.000000133 0.000000620 0.000000254 14 6 -0.000000294 0.000001106 -0.000003120 15 6 0.000000534 -0.000001167 -0.000002159 16 6 0.000000575 -0.000000414 -0.000000021 17 6 -0.000000600 0.000002527 0.000000393 18 6 0.000000335 -0.000001302 -0.000001889 19 6 -0.000000561 -0.000000177 -0.000000422 20 6 -0.000000390 0.000002866 0.000000670 21 6 0.000000504 -0.000001783 0.000004288 22 6 0.000000647 -0.000003465 -0.000002184 23 6 0.000000154 0.000001516 0.000000878 24 6 0.000000094 -0.000000894 -0.000001626 25 6 0.000000168 0.000000899 0.000005805 26 6 0.000000313 -0.000001610 -0.000002216 27 6 -0.000000213 0.000000876 -0.000000825 28 6 -0.000000104 -0.000001094 -0.000001912 29 6 -0.000000178 0.000001491 -0.000000344 30 6 -0.000000143 0.000000607 -0.000001078 31 6 0.000000132 0.000001526 -0.000000917 32 1 0.000000220 -0.000001452 -0.000002075 33 1 0.000000349 -0.000001502 0.000001652 34 1 0.000000372 -0.000002567 0.000001045 35 1 -0.000000476 0.000002176 -0.000002686 36 1 -0.000000421 0.000001722 -0.000003118 37 1 -0.000000208 0.000000669 -0.000004518 38 1 -0.000000234 0.000001964 0.000001921 39 1 -0.000000465 0.000003466 0.000000872 40 1 0.000000308 -0.000001185 -0.000000119 41 1 -0.000000741 0.000004259 0.000000995 42 1 0.000000431 -0.000002877 0.000003846 43 1 0.000000817 -0.000004436 -0.000002311 44 1 -0.000000179 0.000001675 0.000006643 45 1 0.000000481 -0.000003138 -0.000002514 46 1 -0.000000312 0.000001635 -0.000000475 47 1 0.000000294 -0.000001846 -0.000002148 48 1 -0.000000513 0.000002929 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000102 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= 4.14D-11 DEPred=-3.34D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00193 0.00322 0.00347 0.00541 0.00580 Eigenvalues --- 0.00779 0.00925 0.01195 0.01463 0.01524 Eigenvalues --- 0.01674 0.01826 0.01921 0.02084 0.02101 Eigenvalues --- 0.02150 0.02161 0.02165 0.02195 0.02199 Eigenvalues --- 0.02211 0.02213 0.02217 0.02242 0.02256 Eigenvalues --- 0.02259 0.02277 0.02288 0.02308 0.02469 Eigenvalues --- 0.02506 0.02522 0.02708 0.03338 0.03873 Eigenvalues --- 0.04936 0.05119 0.05327 0.05563 0.05612 Eigenvalues --- 0.05690 0.05989 0.06484 0.06580 0.07047 Eigenvalues --- 0.07653 0.08303 0.08388 0.09336 0.12490 Eigenvalues --- 0.14659 0.15304 0.15592 0.15948 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16021 Eigenvalues --- 0.16032 0.16063 0.16198 0.16357 0.17156 Eigenvalues --- 0.17563 0.19401 0.20337 0.21948 0.22252 Eigenvalues --- 0.22723 0.22971 0.23305 0.23847 0.24074 Eigenvalues --- 0.24169 0.24699 0.24776 0.25001 0.25044 Eigenvalues --- 0.25204 0.25604 0.25856 0.26515 0.27314 Eigenvalues --- 0.27976 0.28902 0.29443 0.30513 0.31835 Eigenvalues --- 0.32385 0.32785 0.33634 0.34491 0.34516 Eigenvalues --- 0.34538 0.34604 0.34705 0.34853 0.35074 Eigenvalues --- 0.35448 0.35489 0.35530 0.35570 0.35647 Eigenvalues --- 0.35730 0.35767 0.36016 0.36080 0.36226 Eigenvalues --- 0.36419 0.40316 0.41305 0.42064 0.42677 Eigenvalues --- 0.43087 0.43531 0.44202 0.45582 0.46274 Eigenvalues --- 0.46504 0.46834 0.47546 0.47639 0.47820 Eigenvalues --- 0.47972 0.48907 0.49609 0.50051 0.51993 Eigenvalues --- 0.52643 0.53677 0.54833 0.56365 0.61109 Eigenvalues --- 0.64966 0.65622 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.58225183D-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: 0.44917 0.55083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 -0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00493 D121 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.663857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763378 -1.700904 2.596241 2 9 0 -3.549667 -1.000734 1.766275 3 9 0 -6.991799 -0.957061 -1.399269 4 8 0 -0.814827 0.236764 -1.265404 5 7 0 -2.119565 2.019189 0.700766 6 7 0 1.555876 -1.052538 0.249813 7 7 0 -1.849181 2.725823 -0.421486 8 7 0 -3.659146 3.572181 0.623364 9 7 0 8.633500 0.989701 -1.670655 10 6 0 -1.514222 -0.222253 -0.134415 11 6 0 -0.878661 -1.580665 0.289004 12 6 0 -1.367544 0.817606 1.004260 13 6 0 -2.998776 -0.433040 -0.467702 14 6 0 -0.819003 -2.561793 -0.886277 15 6 0 0.489604 -1.408133 0.897890 16 6 0 -3.943028 -0.806585 0.487186 17 6 0 -3.470924 -0.247091 -1.766972 18 6 0 2.659170 -0.984107 1.074747 19 6 0 -5.286095 -0.988978 0.207907 20 6 0 -4.810058 -0.419446 -2.100325 21 6 0 -3.204214 2.529797 1.300485 22 6 0 2.417772 -1.300097 2.383184 23 6 0 -5.695335 -0.787488 -1.100841 24 6 0 3.954250 -0.573957 0.498320 25 6 0 -2.799530 3.644627 -0.422028 26 6 0 5.152418 -0.726649 1.207262 27 6 0 3.990775 -0.017034 -0.785936 28 6 0 6.357902 -0.324112 0.655503 29 6 0 5.190850 0.387005 -1.349288 30 6 0 6.380028 0.235823 -0.627363 31 6 0 7.626264 0.652462 -1.204449 32 1 0 -1.530056 -1.997437 1.061936 33 1 0 -0.313445 1.081782 1.108038 34 1 0 -1.735753 0.429441 1.952761 35 1 0 -0.160517 -2.178914 -1.666718 36 1 0 -1.815210 -2.714695 -1.308043 37 1 0 -0.436367 -3.526950 -0.546338 38 1 0 -1.012991 1.183509 -1.365908 39 1 0 -2.758187 0.034111 -2.532327 40 1 0 -5.982965 -1.275826 0.984933 41 1 0 -5.163940 -0.272661 -3.113420 42 1 0 -3.613626 2.120714 2.212698 43 1 0 3.102703 -1.306904 3.218037 44 1 0 -2.867078 4.390565 -1.200685 45 1 0 5.152880 -1.174207 2.194836 46 1 0 3.064535 0.097242 -1.336299 47 1 0 7.280864 -0.447133 1.210460 48 1 0 5.210545 0.819866 -2.342988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447632 0.000000 3 F 8.755580 4.676628 0.000000 4 O 4.599738 4.266360 6.292704 0.000000 5 N 5.073783 3.507198 6.083328 2.957230 0.000000 6 N 2.560109 5.326247 8.705823 3.094901 4.811210 7 N 5.960541 4.643832 6.400486 2.824448 1.353472 8 N 7.159356 4.714847 5.975923 4.773112 2.188169 9 N 9.347972 12.814206 15.748445 9.486940 11.059471 10 C 3.851020 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106915 6.372567 2.392344 3.829927 12 C 3.663075 2.940865 6.368567 2.407124 1.449637 13 C 5.014881 2.369896 4.133600 2.419628 2.855129 14 C 3.920841 4.114542 6.398573 2.824124 5.019519 15 C 1.745011 4.151599 7.839120 3.014476 4.311979 16 C 5.234327 1.352219 3.588365 3.734407 3.369812 17 C 6.251441 3.613587 3.610516 2.746004 3.612745 18 C 2.534319 6.247250 9.963066 4.362967 5.656497 19 C 6.542714 2.333202 2.343813 4.864702 4.395326 20 C 7.400206 4.108172 2.353828 4.133954 4.586044 21 C 5.943029 3.577842 5.813145 4.189386 1.340465 22 C 1.715535 6.006707 10.147151 5.111148 5.868187 23 C 7.497847 3.587439 1.341132 4.989542 4.889719 24 C 3.981576 7.622245 11.115917 5.148989 6.607316 25 C 7.097814 5.189485 6.301242 4.032848 2.089274 26 C 4.705541 8.724328 12.422927 6.530716 7.789603 27 C 4.968967 8.021204 11.039782 4.836126 6.610049 28 C 6.079533 9.992574 13.521732 7.446643 8.795485 29 C 6.287215 9.382387 12.256670 6.008141 7.765881 30 C 6.759385 10.288703 13.447103 7.223090 8.785636 31 C 8.190408 11.681596 14.707695 8.451540 10.023920 32 H 2.775222 2.359733 6.080342 3.304500 4.075691 33 H 3.334312 3.904264 7.419156 2.568786 2.075252 34 H 3.346355 2.317425 6.386275 3.352882 2.059637 35 H 4.388040 4.965872 6.944845 2.534694 5.202588 36 H 4.787517 3.923956 5.467603 3.116680 5.151466 37 H 3.827484 4.628453 7.092638 3.850432 5.928582 38 H 5.212864 4.584344 6.350535 0.972470 2.488776 39 H 6.458630 4.491694 4.493296 2.328693 3.847241 40 H 6.949111 2.570430 2.608405 5.836231 5.085640 41 H 8.353035 5.191087 2.597651 4.752837 5.391550 42 H 5.823232 3.153859 5.825037 4.845589 2.128019 43 H 2.452409 6.815818 11.105894 6.150707 6.683684 44 H 8.043808 6.191517 6.756469 4.633572 3.130130 45 H 4.439174 8.714819 12.667200 7.041137 8.081985 46 H 4.898318 7.387772 10.111645 3.882517 5.892233 47 H 6.780115 10.858904 14.518252 8.493399 9.731937 48 H 7.108275 9.845910 12.367105 6.148683 8.027037 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980259 2.254773 0.000000 9 N 7.612601 10.698652 12.768745 0.000000 10 C 3.203515 2.980899 4.424099 10.334657 0.000000 11 C 2.491471 4.471303 5.864701 10.046306 1.558367 12 C 3.551481 2.430230 3.603360 10.354017 1.549000 13 C 4.652254 3.361863 4.203368 11.780541 1.536038 14 C 3.034568 5.407049 6.926114 10.128089 2.553835 15 C 1.297454 4.929530 6.487759 8.869615 2.547015 16 C 5.509518 4.205685 4.390071 12.886116 2.574282 17 C 5.475846 3.643982 4.509542 12.167827 2.548439 18 C 1.379295 6.027231 7.802859 6.864821 4.411315 19 C 6.842395 5.099829 4.860425 14.184474 3.864204 20 C 6.815356 4.634437 4.967511 13.524036 3.842684 21 C 6.049421 2.199936 1.323639 12.301668 3.533948 22 C 2.314179 6.502392 7.985298 7.766084 4.791726 23 C 7.380690 5.253359 5.111327 14.449865 4.328415 24 C 2.458250 6.739021 8.670057 5.389328 5.516180 25 C 6.440831 1.321879 1.355371 11.803469 4.085034 26 C 3.736044 7.974634 9.821636 4.831790 6.818989 27 C 2.841439 6.462289 8.566789 4.832301 5.547215 28 C 4.873873 8.821463 10.748180 3.509339 7.912312 29 C 4.224031 7.476157 9.610365 3.509752 6.841426 30 C 5.069689 8.600137 10.652727 2.595174 7.922879 31 C 6.470820 9.731183 11.799412 1.160001 9.244381 32 H 3.327966 4.961005 5.978797 10.940197 2.140744 33 H 2.964158 2.720441 4.198893 9.368961 2.164731 34 H 3.991381 3.305039 3.917084 10.998384 2.197746 35 H 2.808526 5.334664 7.110553 9.347453 2.830016 36 H 4.068648 5.512384 6.830464 11.091870 2.771329 37 H 3.274997 6.411615 7.883664 10.194446 3.500353 38 H 3.769554 1.992456 4.082289 9.653249 1.934935 39 H 5.247118 3.539387 4.825769 11.464125 2.713513 40 H 7.577888 5.922784 5.388324 15.027502 4.725740 41 H 7.554831 5.217762 5.568731 13.929985 4.711417 42 H 6.375438 3.227746 2.152861 12.897741 3.925039 43 H 3.356744 7.350521 8.732719 7.730681 5.807874 44 H 7.161972 2.101102 2.150413 12.002084 4.923946 45 H 4.091008 8.431146 10.131609 5.633758 7.126140 46 H 2.472609 5.647205 7.818143 5.649925 4.744641 47 H 5.836510 9.802481 11.669764 3.492126 8.900158 48 H 4.856451 7.560726 9.749148 3.492491 7.154461 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075420 0.000000 15 C 1.507534 2.900729 3.870975 2.495323 0.000000 16 C 3.166832 3.088443 1.393901 3.837537 4.492078 17 C 3.567252 3.638339 1.394849 3.628519 4.912768 18 C 3.672808 4.411979 5.890261 4.293297 2.217677 19 C 4.447713 4.387820 2.448947 4.860648 5.831850 20 C 4.744809 4.797879 2.438521 4.689572 6.168729 21 C 4.829823 2.528380 3.456457 6.032864 5.414210 22 C 3.915454 4.551342 6.182098 4.770531 2.436309 23 C 5.075544 5.073219 2.792477 5.193535 6.529441 24 C 4.941083 5.523940 7.021228 5.352808 3.585983 25 C 5.612396 3.475188 4.082787 6.531284 6.171789 26 C 6.160070 6.703420 8.326685 6.588515 4.722496 27 C 5.226074 5.710780 7.009149 5.442411 4.126576 28 C 7.353984 7.817139 9.424483 7.674130 5.972501 29 C 6.587465 6.981198 8.277659 6.710300 5.511265 30 C 7.538430 7.938862 9.403980 7.727855 6.302863 31 C 8.919137 9.262518 10.705727 9.041858 7.719960 32 H 1.093361 2.820320 2.635199 2.149332 2.110264 33 H 2.842342 1.091642 3.462462 4.184318 2.624639 34 H 2.746493 1.088993 2.863170 4.224695 3.072727 35 H 2.167598 4.191678 3.541388 1.090545 2.755717 36 H 2.171107 4.245503 2.704247 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726280 38 H 3.224506 2.424312 2.713549 3.780869 3.754888 39 H 3.755001 3.880103 2.130443 3.634368 4.939089 40 H 5.160539 5.068031 3.424298 5.641067 6.474507 41 H 5.625921 5.705838 3.422496 5.392473 7.024419 42 H 4.988070 2.864140 3.752898 6.272116 5.569379 43 H 4.950297 5.421942 7.181668 5.813770 3.495943 44 H 6.467501 4.458298 4.880756 7.254568 7.021128 45 H 6.338524 6.921034 8.607435 6.861635 4.845919 46 H 4.583206 5.063641 6.148122 4.728092 3.726663 47 H 8.289260 8.742828 10.415730 8.629945 6.866035 48 H 7.054670 7.380741 8.513485 7.064919 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630668 6.796809 0.000000 19 C 1.383869 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512656 4.146268 6.839426 4.231989 4.779360 22 C 6.655685 7.280753 1.367527 8.011130 8.550961 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900712 7.769916 1.475711 9.254219 9.142753 25 C 4.684821 4.171944 7.311834 5.296236 4.834831 26 C 9.124256 9.134445 2.510007 10.489523 10.501687 27 C 8.074000 7.529430 2.484058 9.380444 8.907537 28 C 10.313596 10.123247 3.780473 11.671549 11.503347 29 C 9.392818 8.694991 3.763681 10.681037 10.061440 30 C 10.435244 9.928402 4.269683 11.759942 11.305619 31 C 11.782995 11.147789 5.704832 13.092673 12.514538 32 H 2.751528 3.851416 4.310060 3.981732 4.821656 33 H 4.138268 4.472276 3.620144 5.461275 5.724229 34 H 2.923651 4.159919 4.699402 4.202542 5.157467 35 H 4.563987 3.834160 4.110210 5.585850 4.990187 36 H 3.375106 3.006838 5.356556 4.162121 3.855515 37 H 4.556888 4.632057 4.321611 5.525400 5.585752 38 H 3.997443 2.872090 4.913260 5.045395 4.186472 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647524 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413939 4.632995 7.091037 4.060360 5.146458 43 H 7.572991 8.317818 2.212377 8.918178 9.575194 44 H 5.569286 4.710963 8.037667 6.064261 5.265048 45 H 9.262114 9.535484 2.740315 10.628000 10.875578 46 H 7.297119 6.558678 2.673346 8.561394 7.928424 47 H 11.252915 11.158229 4.654763 12.618525 12.536046 48 H 9.718186 8.765734 4.630847 10.952554 10.099864 21 22 23 24 25 21 C 0.000000 22 C 6.888182 0.000000 23 C 4.793374 8.844417 0.000000 24 C 7.843492 2.537864 9.783527 0.000000 25 C 2.091330 7.716201 5.337613 8.016049 0.000000 26 C 8.969193 3.031489 11.090753 1.400543 9.219335 27 C 7.912482 3.763497 9.721805 1.400290 7.723240 28 C 9.999742 4.411581 12.189339 2.421708 10.038452 29 C 9.060350 4.946475 10.952177 2.422041 8.678599 30 C 10.041743 5.207870 12.127891 2.794155 9.794202 31 C 11.273789 6.619062 13.399596 4.229327 10.874853 32 H 4.832759 4.221057 4.846765 5.693994 5.970478 33 H 3.238877 3.841731 6.110487 4.618057 3.884571 34 H 2.644492 4.519772 5.146231 5.958049 4.136262 35 H 6.343527 4.880738 5.735023 4.918799 6.513622 36 H 6.019838 5.791751 4.337330 6.413453 6.495759 37 H 6.910565 4.656940 5.955574 5.393422 7.551921 38 H 3.704537 5.656335 5.087183 5.589054 3.184295 39 H 4.595415 7.261743 3.369127 7.389952 4.182212 40 H 4.722690 8.516342 2.161401 9.973849 6.026993 41 H 5.583624 9.420756 2.144272 9.812076 5.308405 42 H 1.080324 6.936049 4.875519 8.214201 3.150689 43 H 7.627219 1.079887 9.814681 2.942653 8.520803 44 H 3.135597 8.553209 5.900953 8.606022 1.080414 45 H 9.184798 2.744474 11.344373 2.162216 9.659708 46 H 7.222684 4.025595 8.807582 2.146609 6.914267 47 H 10.899866 5.074691 13.184828 3.404348 11.000994 48 H 9.327750 5.884771 11.093455 3.405004 8.708081 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073728 7.527957 8.391103 33 H 5.758119 4.829166 6.832876 6.067819 6.966336 34 H 7.024189 6.363406 8.231523 7.673536 8.518241 35 H 6.212578 4.762639 7.163992 5.943218 7.049110 36 H 7.669871 6.423351 8.739002 7.662057 8.736750 37 H 6.492405 5.654778 7.606884 6.901402 7.786416 38 H 6.948538 5.178354 7.790320 6.254785 7.490012 39 H 8.782993 6.971441 9.664040 8.044334 9.336838 40 H 11.151134 10.207646 12.381893 11.535499 12.558988 41 H 11.193822 9.449409 12.122717 10.524685 11.819570 42 H 9.271565 8.449183 10.384286 9.654651 10.558971 43 H 2.929377 4.299330 4.257791 5.300014 5.282799 44 H 9.813073 8.162665 10.524916 8.998932 10.153794 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280754 3.311172 0.000000 34 H 9.882564 2.593380 1.778220 0.000000 35 H 8.298454 3.058451 4.284249 4.731333 0.000000 36 H 10.024465 2.492503 4.744047 4.530425 1.775870 37 H 9.105307 2.474290 4.898212 4.856638 1.774414 38 H 8.657067 4.034873 2.572959 3.479162 3.481822 39 H 10.487251 4.307461 4.508507 4.617107 3.520603 40 H 13.918434 4.511658 6.141411 4.677973 6.461248 41 H 12.964927 5.797721 6.571341 6.157240 5.546259 42 H 11.839247 4.756542 3.631921 2.540547 6.742450 43 H 6.622696 5.156361 4.672043 5.294003 5.938842 44 H 11.139284 6.907507 4.774860 5.187931 7.120443 45 H 4.583610 6.828089 6.012597 7.076973 6.644789 46 H 4.597284 5.590123 4.284256 5.828468 3.961189 47 H 2.675854 8.947503 7.747361 9.089488 8.164029 48 H 2.675816 8.060174 6.518639 8.176611 6.188565 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980314 4.815871 0.000000 39 H 3.153412 4.692137 2.393190 0.000000 40 H 4.969735 6.178762 6.022908 4.948357 0.000000 41 H 4.520720 6.287309 4.733350 2.493877 4.298097 42 H 6.245886 7.042965 4.521954 5.253660 4.319451 43 H 6.830310 5.623535 6.644821 8.319558 9.356125 44 H 7.183500 8.308043 3.708119 4.556734 6.825955 45 H 7.949687 6.655007 7.500379 9.294680 11.201841 46 H 5.632024 5.100502 4.219842 5.944624 9.440905 47 H 9.706866 8.492778 8.836555 10.724859 13.291605 48 H 7.932557 7.349176 6.310256 8.009617 11.864302 41 42 43 44 45 41 H 0.000000 42 H 6.041461 0.000000 43 H 10.463957 7.607125 0.000000 44 H 5.538936 4.166622 9.360798 0.000000 45 H 11.637316 9.365279 2.295164 10.335181 0.000000 46 H 8.426315 7.828643 4.766032 7.323595 4.294959 47 H 13.175717 11.237804 4.714510 11.497725 2.454781 48 H 10.460264 10.015612 6.315945 8.905209 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8977128029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555969639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.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. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2286 2030. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3471 811. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000003537 -0.000002318 2 9 0.000000373 -0.000002261 -0.000000428 3 9 -0.000000351 0.000002021 0.000000474 4 8 -0.000000248 0.000001675 0.000000591 5 7 0.000000290 -0.000000844 0.000003256 6 7 0.000000222 -0.000000326 -0.000001603 7 7 -0.000000083 0.000000623 0.000003992 8 7 0.000000309 -0.000000750 0.000005761 9 7 -0.000000467 0.000001922 -0.000000511 10 6 0.000000004 0.000000173 0.000000122 11 6 0.000000023 -0.000000394 -0.000001782 12 6 0.000000300 -0.000001381 0.000001530 13 6 -0.000000114 0.000000689 0.000000251 14 6 -0.000000274 0.000001142 -0.000003083 15 6 0.000000099 -0.000001294 -0.000001808 16 6 0.000000101 -0.000000593 0.000000119 17 6 -0.000000474 0.000002400 0.000000497 18 6 0.000000311 -0.000001543 -0.000001800 19 6 0.000000009 -0.000000135 0.000000045 20 6 -0.000000472 0.000002883 0.000000689 21 6 0.000000224 -0.000001600 0.000004310 22 6 0.000000543 -0.000003234 -0.000002308 23 6 -0.000000259 0.000001621 0.000000349 24 6 0.000000066 -0.000000828 -0.000001580 25 6 0.000000105 0.000000488 0.000005656 26 6 0.000000110 -0.000001814 -0.000002119 27 6 -0.000000186 0.000000868 -0.000000695 28 6 0.000000145 -0.000001256 -0.000001542 29 6 -0.000000607 0.000001688 -0.000000678 30 6 -0.000000321 0.000000566 -0.000000974 31 6 0.000000286 0.000001517 -0.000001056 32 1 0.000000176 -0.000001383 -0.000002161 33 1 0.000000318 -0.000001491 0.000001624 34 1 0.000000450 -0.000002607 0.000001140 35 1 -0.000000432 0.000002200 -0.000002748 36 1 -0.000000384 0.000001761 -0.000003068 37 1 -0.000000223 0.000000706 -0.000004461 38 1 -0.000000297 0.000001828 0.000001952 39 1 -0.000000562 0.000003372 0.000000815 40 1 0.000000198 -0.000001147 -0.000000165 41 1 -0.000000716 0.000004225 0.000000979 42 1 0.000000605 -0.000002857 0.000003816 43 1 0.000000705 -0.000004402 -0.000002349 44 1 -0.000000161 0.000001624 0.000006624 45 1 0.000000522 -0.000003152 -0.000002696 46 1 -0.000000262 0.000001717 -0.000000443 47 1 0.000000344 -0.000001901 -0.000002205 48 1 -0.000000485 0.000003020 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000100 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= -3.23D-11 DEPred=-3.66D-11 R= 8.81D-01 Trust test= 8.81D-01 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00314 0.00365 0.00490 0.00647 Eigenvalues --- 0.00787 0.00944 0.01188 0.01479 0.01526 Eigenvalues --- 0.01712 0.01844 0.01913 0.02089 0.02102 Eigenvalues --- 0.02149 0.02161 0.02163 0.02195 0.02204 Eigenvalues --- 0.02213 0.02216 0.02220 0.02244 0.02254 Eigenvalues --- 0.02267 0.02278 0.02288 0.02309 0.02468 Eigenvalues --- 0.02500 0.02521 0.02707 0.03447 0.03885 Eigenvalues --- 0.04941 0.05096 0.05378 0.05584 0.05612 Eigenvalues --- 0.05693 0.06057 0.06512 0.06601 0.06958 Eigenvalues --- 0.07667 0.08247 0.08419 0.09347 0.12405 Eigenvalues --- 0.14782 0.15216 0.15661 0.15945 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16015 Eigenvalues --- 0.16034 0.16074 0.16164 0.16379 0.17149 Eigenvalues --- 0.17555 0.19385 0.20745 0.21963 0.22312 Eigenvalues --- 0.22778 0.23089 0.23463 0.23885 0.24074 Eigenvalues --- 0.24231 0.24754 0.24833 0.24948 0.25048 Eigenvalues --- 0.25216 0.25641 0.25884 0.26479 0.27486 Eigenvalues --- 0.28022 0.28942 0.29481 0.30398 0.31874 Eigenvalues --- 0.32572 0.32605 0.33657 0.34485 0.34516 Eigenvalues --- 0.34538 0.34598 0.34697 0.34839 0.35121 Eigenvalues --- 0.35426 0.35490 0.35535 0.35570 0.35655 Eigenvalues --- 0.35733 0.35781 0.36011 0.36064 0.36217 Eigenvalues --- 0.36399 0.40613 0.41302 0.42171 0.42676 Eigenvalues --- 0.43165 0.43526 0.44657 0.45884 0.46190 Eigenvalues --- 0.46502 0.46840 0.47467 0.47655 0.47832 Eigenvalues --- 0.47949 0.49107 0.49730 0.50120 0.51907 Eigenvalues --- 0.52637 0.53682 0.54797 0.56403 0.61101 Eigenvalues --- 0.64644 0.65691 1.28785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.58587997D-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: 0.39589 0.60411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 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2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 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-0.00000 0.00000 0.00288 D80 -3.13719 0.00000 0.00000 -0.00000 0.00000 -3.13719 D81 0.00045 0.00000 -0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 -0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 0.00000 0.00000 -0.00000 0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92626 0.00000 0.00002 0.00001 0.00003 -2.92623 D90 0.21696 0.00000 0.00002 0.00001 0.00003 0.21699 D91 0.22999 0.00000 0.00002 0.00001 0.00003 0.23002 D92 -2.90998 0.00000 0.00002 0.00001 0.00003 -2.90995 D93 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 0.00000 0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 0.00000 -3.13067 D102 0.02399 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 0.00000 -0.00000 0.00000 0.00931 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 -0.00000 0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.460252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700905 2.596246 2 9 0 -3.549669 -1.000725 1.766279 3 9 0 -6.991798 -0.957066 -1.399269 4 8 0 -0.814826 0.236757 -1.265404 5 7 0 -2.119563 2.019192 0.700758 6 7 0 1.555875 -1.052535 0.249817 7 7 0 -1.849172 2.725824 -0.421493 8 7 0 -3.659145 3.572181 0.623342 9 7 0 8.633495 0.989711 -1.670656 10 6 0 -1.514222 -0.222254 -0.134413 11 6 0 -0.878662 -1.580665 0.289013 12 6 0 -1.367544 0.817609 1.004258 13 6 0 -2.998776 -0.433042 -0.467700 14 6 0 -0.819006 -2.561799 -0.886264 15 6 0 0.489604 -1.408132 0.897896 16 6 0 -3.943029 -0.806582 0.487189 17 6 0 -3.470922 -0.247099 -1.766972 18 6 0 2.659170 -0.984107 1.074749 19 6 0 -5.286096 -0.988975 0.207909 20 6 0 -4.810055 -0.419455 -2.100326 21 6 0 -3.204217 2.529799 1.300468 22 6 0 2.417776 -1.300100 2.383186 23 6 0 -5.695334 -0.787492 -1.100840 24 6 0 3.954249 -0.573956 0.498321 25 6 0 -2.799522 3.644628 -0.422043 26 6 0 5.152423 -0.726685 1.207246 27 6 0 3.990767 -0.016994 -0.785918 28 6 0 6.357905 -0.324145 0.655486 29 6 0 5.190840 0.387048 -1.349270 30 6 0 6.380024 0.235829 -0.627362 31 6 0 7.626259 0.652470 -1.204450 32 1 0 -1.530056 -1.997433 1.061947 33 1 0 -0.313445 1.081784 1.108037 34 1 0 -1.735755 0.429448 1.952760 35 1 0 -0.160520 -2.178924 -1.666707 36 1 0 -1.815213 -2.714702 -1.308028 37 1 0 -0.436371 -3.526955 -0.546320 38 1 0 -1.012987 1.183503 -1.365910 39 1 0 -2.758184 0.034099 -2.532327 40 1 0 -5.982967 -1.275819 0.984935 41 1 0 -5.163936 -0.272674 -3.113421 42 1 0 -3.613636 2.120717 2.212678 43 1 0 3.102708 -1.306908 3.218038 44 1 0 -2.867064 4.390565 -1.200701 45 1 0 5.152888 -1.174274 2.194805 46 1 0 3.064522 0.097309 -1.336268 47 1 0 7.280872 -0.447195 1.210429 48 1 0 5.210531 0.819939 -2.342958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599740 4.266360 6.292703 0.000000 5 N 5.073792 3.507198 6.083330 2.957229 0.000000 6 N 2.560109 5.326248 8.705820 3.094897 4.811205 7 N 5.960547 4.643835 6.400494 2.824450 1.353472 8 N 7.159366 4.714845 5.975919 4.773109 2.188169 9 N 9.347971 12.814204 15.748440 9.486935 11.059461 10 C 3.851023 2.891659 5.669537 1.406765 2.467394 11 C 2.834447 3.106915 6.372567 2.392344 3.829927 12 C 3.663083 2.940865 6.368567 2.407125 1.449637 13 C 5.014885 2.369897 4.133600 2.419628 2.855129 14 C 3.920837 4.114541 6.398570 2.824125 5.019519 15 C 1.745011 4.151601 7.839120 3.014475 4.311979 16 C 5.234332 1.352219 3.588365 3.734406 3.369813 17 C 6.251443 3.613587 3.610516 2.746003 3.612746 18 C 2.534319 6.247253 9.963066 4.362966 5.656497 19 C 6.542718 2.333202 2.343813 4.864702 4.395327 20 C 7.400209 4.108172 2.353828 4.133953 4.586046 21 C 5.943040 3.577837 5.813139 4.189383 1.340465 22 C 1.715535 6.006712 10.147153 5.111149 5.868194 23 C 7.497851 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622246 11.115915 5.148986 6.607313 25 C 7.097821 5.189487 6.301248 4.032848 2.089274 26 C 4.705541 8.724335 12.422926 6.530717 7.789617 27 C 4.968965 8.021198 11.039777 4.836116 6.610022 28 C 6.079533 9.992579 13.521730 7.446643 8.795495 29 C 6.287213 9.382380 12.256664 6.008132 7.765855 30 C 6.759384 10.288702 13.447099 7.223085 8.785628 31 C 8.190407 11.681595 14.707690 8.451535 10.023911 32 H 2.775222 2.359734 6.080343 3.304500 4.075690 33 H 3.334318 3.904264 7.419157 2.568788 2.075252 34 H 3.346365 2.317424 6.386274 3.352882 2.059637 35 H 4.388037 4.965871 6.944841 2.534694 5.202588 36 H 4.787514 3.923954 5.467599 3.116681 5.151466 37 H 3.827478 4.628453 7.092635 3.850433 5.928582 38 H 5.212867 4.584344 6.350537 0.972470 2.488776 39 H 6.458631 4.491694 4.493297 2.328692 3.847241 40 H 6.949117 2.570430 2.608405 5.836231 5.085641 41 H 8.353037 5.191087 2.597650 4.752836 5.391551 42 H 5.823246 3.153850 5.825023 4.845585 2.128019 43 H 2.452409 6.815825 11.105898 6.150709 6.683693 44 H 8.043814 6.191521 6.756479 4.633572 3.130130 45 H 4.439175 8.714830 12.667200 7.041141 8.082014 46 H 4.898315 7.387760 10.111639 3.882500 5.892185 47 H 6.780116 10.858913 14.518251 8.493401 9.731958 48 H 7.108273 9.845900 12.367098 6.148670 8.026997 6 7 8 9 10 6 N 0.000000 7 N 5.130400 0.000000 8 N 6.980254 2.254773 0.000000 9 N 7.612601 10.698636 12.768734 0.000000 10 C 3.203512 2.980902 4.424097 10.334653 0.000000 11 C 2.491471 4.471304 5.864699 10.046306 1.558366 12 C 3.551477 2.430230 3.603360 10.354012 1.549000 13 C 4.652251 3.361869 4.203365 11.780537 1.536038 14 C 3.034570 5.407052 6.926111 10.128093 2.553835 15 C 1.297454 4.929529 6.487759 8.869615 2.547015 16 C 5.509517 4.205691 4.390068 12.886113 2.574283 17 C 5.475842 3.643989 4.509538 12.167822 2.548439 18 C 1.379295 6.027228 7.802860 6.864821 4.411314 19 C 6.842394 5.099836 4.860422 14.184471 3.864204 20 C 6.815352 4.634446 4.967506 13.524031 3.842684 21 C 6.049418 2.199936 1.323639 12.301661 3.533945 22 C 2.314179 6.502395 7.985308 7.766083 4.791728 23 C 7.380687 5.253367 5.111323 14.449861 4.328414 24 C 2.458250 6.739014 8.670055 5.389328 5.516178 25 C 6.440824 1.321879 1.355371 11.803452 4.085034 26 C 3.736041 7.974643 9.821655 4.831790 6.818992 27 C 2.841442 6.462256 8.566758 4.832301 5.547206 28 C 4.873871 8.821469 10.748194 3.509340 7.912314 29 C 4.224033 7.476124 9.610334 3.509752 6.841417 30 C 5.069689 8.600124 10.652719 2.595174 7.922876 31 C 6.470820 9.731168 11.799402 1.160001 9.244378 32 H 3.327966 4.961007 5.978795 10.940198 2.140744 33 H 2.964154 2.720439 4.198895 9.368956 2.164732 34 H 3.991380 3.305040 3.917085 10.998381 2.197745 35 H 2.808528 5.334666 7.110550 9.347458 2.830016 36 H 4.068650 5.512388 6.830460 11.091874 2.771329 37 H 3.275001 6.411617 7.883661 10.194453 3.500353 38 H 3.769548 1.992457 4.082286 9.653240 1.934935 39 H 5.247114 3.539393 4.825764 11.464119 2.713512 40 H 7.577888 5.922791 5.388321 15.027499 4.725740 41 H 7.554827 5.217771 5.568726 13.929978 4.711417 42 H 6.375436 3.227746 2.152861 12.897739 3.925034 43 H 3.356744 7.350526 8.732733 7.730678 5.807878 44 H 7.161964 2.101102 2.150413 12.002063 4.923947 45 H 4.091003 8.431170 10.131647 5.633759 7.126146 46 H 2.472615 5.647149 7.818088 5.649925 4.744626 47 H 5.836507 9.802496 11.669792 3.492126 8.900162 48 H 4.856455 7.560677 9.749098 3.492492 7.154449 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075418 0.000000 15 C 1.507534 2.900729 3.870975 2.495323 0.000000 16 C 3.166832 3.088443 1.393901 3.837535 4.492079 17 C 3.567252 3.638340 1.394849 3.628518 4.912767 18 C 3.672808 4.411980 5.890261 4.293296 2.217677 19 C 4.447713 4.387820 2.448947 4.860646 5.831850 20 C 4.744808 4.797880 2.438521 4.689569 6.168728 21 C 4.829820 2.528380 3.456451 6.032860 5.414211 22 C 3.915454 4.551349 6.182101 4.770529 2.436309 23 C 5.075544 5.073219 2.792477 5.193533 6.529441 24 C 4.941083 5.523939 7.021226 5.352809 3.585983 25 C 5.612396 3.475188 4.082790 6.531284 6.171788 26 C 6.160066 6.703432 8.326686 6.588504 4.722494 27 C 5.226077 5.710761 7.009142 5.442428 4.126577 28 C 7.353982 7.817148 9.424483 7.674122 5.972499 29 C 6.587467 6.981180 8.277652 6.710315 5.511266 30 C 7.538430 7.938858 9.403976 7.727858 6.302862 31 C 8.919137 9.262513 10.705723 9.041863 7.719960 32 H 1.093361 2.820318 2.635199 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184319 2.624638 34 H 2.746492 1.088993 2.863169 4.224694 3.072729 35 H 2.167598 4.191678 3.541386 1.090545 2.755717 36 H 2.171107 4.245503 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726280 38 H 3.224506 2.424312 2.713550 3.780870 3.754886 39 H 3.755000 3.880103 2.130443 3.634367 4.939087 40 H 5.160539 5.068031 3.424298 5.641065 6.474508 41 H 5.625920 5.705839 3.422496 5.392471 7.024418 42 H 4.988066 2.864140 3.752888 6.272109 5.569381 43 H 4.950297 5.421950 7.181672 5.813767 3.495943 44 H 6.467502 4.458298 4.880760 7.254570 7.021126 45 H 6.338517 6.921057 8.607438 6.861613 4.845914 46 H 4.583212 5.063605 6.148110 4.728123 3.726667 47 H 8.289256 8.742845 10.415732 8.629931 6.866032 48 H 7.054675 7.380713 8.513475 7.064943 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630669 6.796807 0.000000 19 C 1.383869 2.783054 7.992414 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512650 4.146261 6.839429 4.231983 4.779353 22 C 6.655689 7.280754 1.367527 8.011134 8.550962 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900711 7.769913 1.475711 9.254218 9.142749 25 C 4.684824 4.171948 7.311832 5.296241 4.834836 26 C 9.124259 9.134443 2.510006 10.489525 10.501685 27 C 8.073993 7.529423 2.484057 9.380438 8.907531 28 C 10.313598 10.123244 3.780473 11.671550 11.503344 29 C 9.392811 8.694984 3.763681 10.681032 10.061434 30 C 10.435242 9.928397 4.269682 11.759940 11.305614 31 C 11.782992 11.147784 5.704832 13.092670 12.514533 32 H 2.751528 3.851416 4.310059 3.981733 4.821657 33 H 4.138268 4.472277 3.620145 5.461276 5.724230 34 H 2.923649 4.159919 4.699405 4.202540 5.157466 35 H 4.563985 3.834157 4.110210 5.585847 4.990184 36 H 3.375104 3.006837 5.356556 4.162118 3.855512 37 H 4.556887 4.632056 4.321610 5.525399 5.585750 38 H 3.997444 2.872092 4.913256 5.045396 4.186474 39 H 3.350832 1.082975 6.587523 3.865994 2.145347 40 H 2.151576 3.865440 8.647525 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413927 4.632983 7.091044 4.060346 5.146445 43 H 7.572996 8.317820 2.212377 8.918183 9.575197 44 H 5.569292 4.710969 8.037663 6.064268 5.265057 45 H 9.262120 9.535483 2.740314 10.628005 10.875576 46 H 7.297108 6.558670 2.673345 8.561385 7.928417 47 H 11.252919 11.158227 4.654763 12.618528 12.536044 48 H 9.718176 8.765726 4.630847 10.952546 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793367 8.844419 0.000000 24 C 7.843492 2.537864 9.783525 0.000000 25 C 2.091331 7.716206 5.337619 8.016043 0.000000 26 C 8.969214 3.031491 11.090752 1.400543 9.219348 27 C 7.912456 3.763494 9.721800 1.400290 7.723206 28 C 9.999759 4.411582 12.189337 2.421708 10.038461 29 C 9.060325 4.946472 10.952171 2.422041 8.678564 30 C 10.041738 5.207869 12.127887 2.794155 9.794189 31 C 11.273783 6.619061 13.399592 4.229327 10.874837 32 H 4.832756 4.221057 4.846766 5.693994 5.970478 33 H 3.238880 3.841737 6.110488 4.618056 3.884571 34 H 2.644492 4.519781 5.146230 5.958050 4.136263 35 H 6.343524 4.880736 5.735020 4.918801 6.513622 36 H 6.019832 5.791749 4.337327 6.413453 6.495761 37 H 6.910562 4.656935 5.955572 5.393424 7.551922 38 H 3.704534 5.656337 5.087185 5.589048 3.184294 39 H 4.595408 7.261743 3.369127 7.389947 4.182215 40 H 4.722684 8.516347 2.161401 9.973849 6.026998 41 H 5.583617 9.420757 2.144272 9.812072 5.308411 42 H 1.080324 6.936064 4.875505 8.214205 3.150689 43 H 7.627234 1.079887 9.814685 2.942651 8.520811 44 H 3.135597 8.553213 5.900962 8.606013 1.080414 45 H 9.184835 2.744478 11.344373 2.162215 9.659738 46 H 7.222636 4.025590 8.807575 2.146609 6.914209 47 H 10.899894 5.074694 13.184828 3.404348 11.001015 48 H 9.327709 5.884767 11.093447 3.405004 8.708026 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527959 8.391103 33 H 5.758134 4.829143 6.832887 6.067798 6.966332 34 H 7.024203 6.363390 8.231535 7.673522 8.518239 35 H 6.212566 4.762659 7.163984 5.943235 7.049113 36 H 7.669861 6.423366 8.738994 7.662071 8.736753 37 H 6.492389 5.654801 7.606873 6.901424 7.786421 38 H 6.948542 5.178334 7.790321 6.254766 7.490004 39 H 8.782989 6.971434 9.664035 8.044326 9.336832 40 H 11.151137 10.207641 12.381895 11.535493 12.558986 41 H 11.193818 9.449404 12.122712 10.524679 11.819564 42 H 9.271589 8.449162 10.384306 9.654630 10.558971 43 H 2.929381 4.299324 4.257793 5.300008 5.282796 44 H 9.813084 8.162627 10.524922 8.998892 10.153777 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280749 3.311169 0.000000 34 H 9.882562 2.593378 1.778220 0.000000 35 H 8.298459 3.058451 4.284251 4.731333 0.000000 36 H 10.024469 2.492503 4.744047 4.530423 1.775870 37 H 9.105313 2.474290 4.898212 4.856637 1.774414 38 H 8.657058 4.034873 2.572960 3.479162 3.481823 39 H 10.487245 4.307461 4.508507 4.617105 3.520600 40 H 13.918432 4.511659 6.141411 4.677972 6.461245 41 H 12.964921 5.797722 6.571342 6.157239 5.546255 42 H 11.839246 4.756537 3.631924 2.540548 6.742444 43 H 6.622693 5.156361 4.672050 5.294014 5.938839 44 H 11.139264 6.907509 4.774859 5.187931 7.120444 45 H 4.583611 6.828082 6.012625 7.077000 6.644766 46 H 4.597285 5.590128 4.284212 5.828438 3.961228 47 H 2.675854 8.947499 7.747381 9.089507 8.164014 48 H 2.675816 8.060178 6.518607 8.176587 6.188593 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980316 4.815872 0.000000 39 H 3.153412 4.692136 2.393191 0.000000 40 H 4.969732 6.178760 6.022909 4.948357 0.000000 41 H 4.520718 6.287306 4.733352 2.493878 4.298097 42 H 6.245877 7.042960 4.521951 5.253650 4.319438 43 H 6.830308 5.623529 6.644823 8.319558 9.356132 44 H 7.183504 8.308044 3.708119 4.556739 6.825963 45 H 7.949666 6.654975 7.500389 9.294676 11.201846 46 H 5.632053 5.100544 4.219808 5.944616 9.440896 47 H 9.706852 8.492757 8.836561 10.724855 13.291610 48 H 7.932581 7.349210 6.310228 8.009608 11.864293 41 42 43 44 45 41 H 0.000000 42 H 6.041448 0.000000 43 H 10.463958 7.607144 0.000000 44 H 5.538946 4.166622 9.360803 0.000000 45 H 11.637312 9.365320 2.295176 10.335209 0.000000 46 H 8.426309 7.828601 4.766024 7.323533 4.294959 47 H 13.175713 11.237837 4.714515 11.497743 2.454782 48 H 10.460257 10.015576 6.315937 8.905148 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978073283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8556914758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2402 910. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003626 -0.000002384 2 9 0.000000399 -0.000002286 -0.000000375 3 9 -0.000000359 0.000002015 0.000000466 4 8 -0.000000258 0.000001789 0.000000685 5 7 0.000000210 -0.000000896 0.000003150 6 7 -0.000000093 -0.000000540 -0.000001573 7 7 0.000000240 0.000000541 0.000004195 8 7 0.000000209 -0.000000718 0.000005813 9 7 -0.000000350 0.000001935 -0.000000578 10 6 -0.000000101 0.000000098 0.000000215 11 6 -0.000000014 -0.000000257 -0.000001771 12 6 0.000000249 -0.000001351 0.000001485 13 6 -0.000000120 0.000000716 0.000000246 14 6 -0.000000254 0.000001146 -0.000003077 15 6 0.000000330 -0.000001172 -0.000001930 16 6 0.000000079 -0.000000595 -0.000000096 17 6 -0.000000370 0.000002418 0.000000658 18 6 0.000000122 -0.000001530 -0.000001927 19 6 0.000000049 -0.000000165 0.000000038 20 6 -0.000000553 0.000002896 0.000000686 21 6 0.000000395 -0.000001611 0.000004209 22 6 0.000000558 -0.000003243 -0.000002037 23 6 -0.000000232 0.000001612 0.000000404 24 6 0.000000157 -0.000000818 -0.000001552 25 6 -0.000000090 0.000000445 0.000005688 26 6 0.000000338 -0.000001769 -0.000002021 27 6 -0.000000180 0.000000913 -0.000000910 28 6 0.000000147 -0.000001060 -0.000001827 29 6 -0.000000214 0.000001592 -0.000000569 30 6 -0.000000136 0.000000616 -0.000001059 31 6 -0.000000316 0.000001332 -0.000000775 32 1 0.000000193 -0.000001391 -0.000002202 33 1 0.000000226 -0.000001466 0.000001606 34 1 0.000000497 -0.000002565 0.000001098 35 1 -0.000000445 0.000002187 -0.000002731 36 1 -0.000000368 0.000001753 -0.000003060 37 1 -0.000000217 0.000000709 -0.000004472 38 1 -0.000000238 0.000001811 0.000001913 39 1 -0.000000633 0.000003390 0.000000794 40 1 0.000000203 -0.000001173 -0.000000189 41 1 -0.000000727 0.000004258 0.000000951 42 1 0.000000581 -0.000002851 0.000003774 43 1 0.000000731 -0.000004381 -0.000002312 44 1 -0.000000138 0.000001636 0.000006620 45 1 0.000000479 -0.000003069 -0.000002627 46 1 -0.000000304 0.000001642 -0.000000467 47 1 0.000000265 -0.000001836 -0.000002168 48 1 -0.000000522 0.000002916 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001825 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 0.000000042 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 0.00D+00 DEPred=-4.46D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00356 0.00543 0.00573 Eigenvalues --- 0.00793 0.00923 0.01209 0.01457 0.01516 Eigenvalues --- 0.01674 0.01827 0.01919 0.02081 0.02102 Eigenvalues --- 0.02151 0.02161 0.02168 0.02195 0.02198 Eigenvalues --- 0.02212 0.02214 0.02217 0.02243 0.02255 Eigenvalues --- 0.02263 0.02276 0.02288 0.02309 0.02474 Eigenvalues --- 0.02500 0.02522 0.02705 0.03302 0.03868 Eigenvalues --- 0.04931 0.05072 0.05340 0.05570 0.05612 Eigenvalues --- 0.05690 0.05973 0.06474 0.06576 0.07043 Eigenvalues --- 0.07658 0.08251 0.08383 0.09340 0.12455 Eigenvalues --- 0.14564 0.15297 0.15553 0.15960 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16041 0.16069 0.16194 0.16364 0.17155 Eigenvalues --- 0.17502 0.19274 0.20591 0.21945 0.22204 Eigenvalues --- 0.22694 0.22922 0.23279 0.23849 0.24068 Eigenvalues --- 0.24171 0.24711 0.24788 0.24996 0.25057 Eigenvalues --- 0.25200 0.25641 0.25833 0.26517 0.27211 Eigenvalues --- 0.28014 0.28945 0.29487 0.30659 0.31879 Eigenvalues --- 0.32273 0.32882 0.33397 0.34510 0.34521 Eigenvalues --- 0.34552 0.34646 0.34804 0.34863 0.35074 Eigenvalues --- 0.35445 0.35488 0.35533 0.35565 0.35642 Eigenvalues --- 0.35723 0.35777 0.36018 0.36085 0.36199 Eigenvalues --- 0.36457 0.40330 0.41559 0.42067 0.42679 Eigenvalues --- 0.43165 0.43561 0.44105 0.45507 0.46210 Eigenvalues --- 0.46549 0.46847 0.47532 0.47632 0.47809 Eigenvalues --- 0.47970 0.48854 0.49630 0.50064 0.52014 Eigenvalues --- 0.52642 0.53645 0.54838 0.56362 0.61092 Eigenvalues --- 0.65113 0.65703 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.52706149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77692 0.22308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 -0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26769 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 -0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 -0.00000 0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.365446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700913 2.596243 2 9 0 -3.549667 -1.000724 1.766279 3 9 0 -6.991800 -0.957063 -1.399265 4 8 0 -0.814826 0.236757 -1.265405 5 7 0 -2.119559 2.019191 0.700758 6 7 0 1.555874 -1.052538 0.249815 7 7 0 -1.849173 2.725821 -0.421496 8 7 0 -3.659138 3.572184 0.623348 9 7 0 8.633494 0.989717 -1.670651 10 6 0 -1.514222 -0.222255 -0.134415 11 6 0 -0.878663 -1.580667 0.289009 12 6 0 -1.367541 0.817607 1.004256 13 6 0 -2.998776 -0.433041 -0.467701 14 6 0 -0.819008 -2.561800 -0.886268 15 6 0 0.489603 -1.408136 0.897893 16 6 0 -3.943029 -0.806580 0.487189 17 6 0 -3.470923 -0.247098 -1.766972 18 6 0 2.659169 -0.984110 1.074748 19 6 0 -5.286096 -0.988972 0.207911 20 6 0 -4.810057 -0.419453 -2.100325 21 6 0 -3.204208 2.529802 1.300474 22 6 0 2.417774 -1.300105 2.383185 23 6 0 -5.695335 -0.787489 -1.100838 24 6 0 3.954248 -0.573957 0.498321 25 6 0 -2.799522 3.644625 -0.422042 26 6 0 5.152420 -0.726675 1.207251 27 6 0 3.990768 -0.017003 -0.785922 28 6 0 6.357903 -0.324134 0.655492 29 6 0 5.190841 0.387041 -1.349273 30 6 0 6.380023 0.235832 -0.627360 31 6 0 7.626258 0.652475 -1.204446 32 1 0 -1.530058 -1.997435 1.061943 33 1 0 -0.313442 1.081782 1.108033 34 1 0 -1.735751 0.429446 1.952759 35 1 0 -0.160522 -2.178924 -1.666711 36 1 0 -1.815214 -2.714702 -1.308033 37 1 0 -0.436373 -3.526956 -0.546326 38 1 0 -1.012987 1.183502 -1.365912 39 1 0 -2.758186 0.034098 -2.532328 40 1 0 -5.982966 -1.275816 0.984938 41 1 0 -5.163939 -0.272674 -3.113420 42 1 0 -3.613622 2.120723 2.212688 43 1 0 3.102706 -1.306913 3.218037 44 1 0 -2.867067 4.390561 -1.200702 45 1 0 5.152885 -1.174257 2.194813 46 1 0 3.064524 0.097292 -1.336275 47 1 0 7.280868 -0.447176 1.210439 48 1 0 5.210532 0.819925 -2.342963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755581 4.676628 0.000000 4 O 4.599742 4.266360 6.292705 0.000000 5 N 5.073793 3.507197 6.083330 2.957229 0.000000 6 N 2.560109 5.326246 8.705821 3.094898 4.811204 7 N 5.960549 4.643831 6.400490 2.824447 1.353472 8 N 7.159366 4.714844 5.975925 4.773110 2.188169 9 N 9.347972 12.814201 15.748441 9.486934 11.059455 10 C 3.851024 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106916 6.372566 2.392344 3.829927 12 C 3.663084 2.940864 6.368568 2.407124 1.449637 13 C 5.014885 2.369896 4.133600 2.419628 2.855129 14 C 3.920836 4.114543 6.398571 2.824125 5.019518 15 C 1.745011 4.151600 7.839120 3.014476 4.311979 16 C 5.234331 1.352219 3.588365 3.734407 3.369812 17 C 6.251443 3.613587 3.610516 2.746004 3.612747 18 C 2.534319 6.247250 9.963065 4.362966 5.656494 19 C 6.542717 2.333202 2.343813 4.864702 4.395327 20 C 7.400208 4.108172 2.353828 4.133954 4.586047 21 C 5.943040 3.577839 5.813146 4.189385 1.340465 22 C 1.715535 6.006709 10.147151 5.111150 5.868192 23 C 7.497849 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622243 11.115915 5.148986 6.607309 25 C 7.097823 5.189483 6.301245 4.032846 2.089274 26 C 4.705541 8.724330 12.422926 6.530716 7.789609 27 C 4.968966 8.021196 11.039778 4.836117 6.610023 28 C 6.079533 9.992575 13.521730 7.446642 8.795486 29 C 6.287214 9.382379 12.256665 6.008132 7.765854 30 C 6.759385 10.288699 13.447099 7.223085 8.785623 31 C 8.190407 11.681592 14.707691 8.451534 10.023905 32 H 2.775222 2.359734 6.080341 3.304500 4.075690 33 H 3.334322 3.904263 7.419157 2.568786 2.075252 34 H 3.346364 2.317424 6.386276 3.352882 2.059637 35 H 4.388037 4.965872 6.944842 2.534694 5.202587 36 H 4.787513 3.923957 5.467600 3.116681 5.151466 37 H 3.827476 4.628454 7.092636 3.850433 5.928582 38 H 5.212869 4.584344 6.350538 0.972470 2.488775 39 H 6.458632 4.491694 4.493296 2.328694 3.847244 40 H 6.949114 2.570430 2.608405 5.836231 5.085640 41 H 8.353037 5.191087 2.597650 4.752838 5.391553 42 H 5.823243 3.153855 5.825037 4.845588 2.128019 43 H 2.452409 6.815821 11.105896 6.150709 6.683690 44 H 8.043817 6.191516 6.756473 4.633570 3.130130 45 H 4.439175 8.714825 12.667199 7.041139 8.082002 46 H 4.898316 7.387760 10.111640 3.882502 5.892191 47 H 6.780116 10.858908 14.518251 8.493399 9.731947 48 H 7.108273 9.845899 12.367100 6.148671 8.026999 6 7 8 9 10 6 N 0.000000 7 N 5.130400 0.000000 8 N 6.980253 2.254773 0.000000 9 N 7.612601 10.698633 12.768726 0.000000 10 C 3.203512 2.980899 4.424098 10.334652 0.000000 11 C 2.491471 4.471302 5.864700 10.046306 1.558366 12 C 3.551476 2.430230 3.603360 10.354006 1.549000 13 C 4.652252 3.361864 4.203367 11.780536 1.536038 14 C 3.034571 5.407049 6.926113 10.128095 2.553835 15 C 1.297454 4.929529 6.487759 8.869615 2.547015 16 C 5.509517 4.205686 4.390069 12.886112 2.574282 17 C 5.475843 3.643985 4.509543 12.167823 2.548439 18 C 1.379295 6.027228 7.802857 6.864821 4.411313 19 C 6.842394 5.099831 4.860425 14.184470 3.864204 20 C 6.815353 4.634442 4.967512 13.524032 3.842684 21 C 6.049416 2.199937 1.323639 12.301652 3.533947 22 C 2.314179 6.502395 7.985304 7.766083 4.791728 23 C 7.380688 5.253362 5.111328 14.449861 4.328415 24 C 2.458250 6.739013 8.670050 5.389328 5.516177 25 C 6.440824 1.321879 1.355371 11.803449 4.085032 26 C 3.736042 7.974638 9.821644 4.831790 6.818990 27 C 2.841442 6.462259 8.566759 4.832302 5.547206 28 C 4.873872 8.821463 10.748183 3.509340 7.912311 29 C 4.224033 7.476126 9.610333 3.509752 6.841417 30 C 5.069689 8.600122 10.652712 2.595174 7.922875 31 C 6.470820 9.731165 11.799394 1.160001 9.244376 32 H 3.327966 4.961004 5.978796 10.940198 2.140744 33 H 2.964153 2.720440 4.198894 9.368949 2.164731 34 H 3.991377 3.305040 3.917085 10.998374 2.197746 35 H 2.808529 5.334663 7.110551 9.347460 2.830016 36 H 4.068650 5.512385 6.830463 11.091876 2.771329 37 H 3.275001 6.411615 7.883663 10.194455 3.500354 38 H 3.769550 1.992454 4.082287 9.653239 1.934936 39 H 5.247115 3.539391 4.825771 11.464121 2.713513 40 H 7.577887 5.922786 5.388323 15.027498 4.725740 41 H 7.554829 5.217768 5.568734 13.929981 4.711417 42 H 6.375433 3.227746 2.152861 12.897726 3.925038 43 H 3.356744 7.350527 8.732727 7.730679 5.807877 44 H 7.161965 2.101102 2.150413 12.002062 4.923945 45 H 4.091005 8.431162 10.131631 5.633759 7.126144 46 H 2.472613 5.647158 7.818096 5.649926 4.744627 47 H 5.836508 9.802488 11.669776 3.492125 8.900159 48 H 4.856454 7.560682 9.749102 3.492492 7.154449 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910928 3.075419 0.000000 15 C 1.507534 2.900729 3.870975 2.495322 0.000000 16 C 3.166832 3.088443 1.393901 3.837537 4.492079 17 C 3.567251 3.638341 1.394849 3.628518 4.912768 18 C 3.672808 4.411977 5.890260 4.293297 2.217677 19 C 4.447712 4.387820 2.448947 4.860647 5.831850 20 C 4.744807 4.797881 2.438521 4.689569 6.168728 21 C 4.829822 2.528380 3.456456 6.032863 5.414210 22 C 3.915454 4.551346 6.182100 4.770529 2.436309 23 C 5.075543 5.073220 2.792477 5.193533 6.529440 24 C 4.941083 5.523935 7.021225 5.352810 3.585983 25 C 5.612395 3.475188 4.082787 6.531283 6.171788 26 C 6.160067 6.703425 8.326685 6.588509 4.722494 27 C 5.226076 5.710760 7.009142 5.442426 4.126577 28 C 7.353983 7.817140 9.424482 7.674126 5.972500 29 C 6.587467 6.981179 8.277653 6.710314 5.511266 30 C 7.538430 7.938853 9.403976 7.727860 6.302862 31 C 8.919137 9.262508 10.705722 9.041864 7.719961 32 H 1.093361 2.820319 2.635199 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184318 2.624639 34 H 2.746492 1.088993 2.863170 4.224695 3.072727 35 H 2.167598 4.191678 3.541387 1.090545 2.755717 36 H 2.171107 4.245503 2.704247 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780870 3.754888 39 H 3.754999 3.880104 2.130443 3.634366 4.939088 40 H 5.160539 5.068031 3.424298 5.641067 6.474507 41 H 5.625919 5.705840 3.422496 5.392470 7.024418 42 H 4.988069 2.864140 3.752896 6.272114 5.569380 43 H 4.950297 5.421947 7.181671 5.813768 3.495943 44 H 6.467500 4.458298 4.880755 7.254566 7.021127 45 H 6.338519 6.921048 8.607437 6.861621 4.845916 46 H 4.583210 5.063609 6.148112 4.728117 3.726666 47 H 8.289257 8.742835 10.415731 8.629937 6.866033 48 H 7.054673 7.380713 8.513476 7.064940 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630668 6.796807 0.000000 19 C 1.383869 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512654 4.146268 6.839424 4.231988 4.779361 22 C 6.655687 7.280754 1.367527 8.011131 8.550962 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900710 7.769914 1.475711 9.254217 9.142750 25 C 4.684820 4.171946 7.311831 5.296236 4.834834 26 C 9.124257 9.134443 2.510006 10.489523 10.501686 27 C 8.073993 7.529425 2.484058 9.380438 8.907533 28 C 10.313596 10.123245 3.780473 11.671548 11.503345 29 C 9.392811 8.694985 3.763681 10.681032 10.061435 30 C 10.435240 9.928398 4.269682 11.759939 11.305615 31 C 11.782991 11.147785 5.704832 13.092669 12.514535 32 H 2.751528 3.851415 4.310060 3.981732 4.821655 33 H 4.138268 4.472277 3.620142 5.461276 5.724231 34 H 2.923651 4.159920 4.699400 4.202542 5.157468 35 H 4.563987 3.834158 4.110211 5.585849 4.990185 36 H 3.375106 3.006836 5.356557 4.162120 3.855512 37 H 4.556888 4.632056 4.321611 5.525400 5.585750 38 H 3.997443 2.872093 4.913257 5.045396 4.186475 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647523 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413936 4.632994 7.091037 4.060358 5.146458 43 H 7.572994 8.317819 2.212377 8.918180 9.575196 44 H 5.569286 4.710965 8.037664 6.064262 5.265052 45 H 9.262117 9.535483 2.740314 10.628002 10.875576 46 H 7.297109 6.558672 2.673345 8.561386 7.928419 47 H 11.252916 11.158227 4.654763 12.618526 12.536045 48 H 9.718177 8.765727 4.630847 10.952546 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888188 0.000000 23 C 4.793374 8.844418 0.000000 24 C 7.843485 2.537864 9.783525 0.000000 25 C 2.091330 7.716205 5.337616 8.016041 0.000000 26 C 8.969201 3.031490 11.090752 1.400543 9.219341 27 C 7.912455 3.763495 9.721801 1.400290 7.723209 28 C 9.999746 4.411582 12.189337 2.421708 10.038453 29 C 9.060322 4.946473 10.952172 2.422041 8.678566 30 C 10.041730 5.207869 12.127887 2.794155 9.794185 31 C 11.273774 6.619061 13.399593 4.229327 10.874834 32 H 4.832758 4.221057 4.846764 5.693994 5.970477 33 H 3.238878 3.841736 6.110488 4.618051 3.884571 34 H 2.644492 4.519777 5.146231 5.958044 4.136262 35 H 6.343526 4.880736 5.735021 4.918802 6.513621 36 H 6.019837 5.791749 4.337328 6.413455 6.495759 37 H 6.910564 4.656936 5.955573 5.393426 7.551920 38 H 3.704536 5.656338 5.087185 5.589048 3.184293 39 H 4.595416 7.261744 3.369127 7.389949 4.182215 40 H 4.722689 8.516344 2.161401 9.973847 6.026994 41 H 5.583626 9.420756 2.144272 9.812074 5.308410 42 H 1.080324 6.936056 4.875518 8.214196 3.150689 43 H 7.627227 1.079887 9.814683 2.942652 8.520810 44 H 3.135597 8.553214 5.900956 8.606013 1.080414 45 H 9.184819 2.744477 11.344373 2.162215 9.659727 46 H 7.222641 4.025591 8.807576 2.146609 6.914219 47 H 10.899878 5.074693 13.184828 3.404348 11.001004 48 H 9.327710 5.884769 11.093449 3.405004 8.708033 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149490 8.073726 7.527959 8.391103 33 H 5.758125 4.829142 6.832878 6.067795 6.966325 34 H 7.024194 6.363388 8.231525 7.673519 8.518233 35 H 6.212571 4.762656 7.163989 5.943234 7.049115 36 H 7.669865 6.423364 8.738998 7.662070 8.736755 37 H 6.492396 5.654798 7.606879 6.901422 7.786423 38 H 6.948539 5.178336 7.790318 6.254767 7.490003 39 H 8.782991 6.971437 9.664037 8.044329 9.336834 40 H 11.151135 10.207640 12.381893 11.535493 12.558984 41 H 11.193819 9.449406 12.122714 10.524681 11.819566 42 H 9.271574 8.449158 10.384290 9.654625 10.558960 43 H 2.929380 4.299326 4.257792 5.300010 5.282797 44 H 9.813079 8.162632 10.524916 8.998896 10.153776 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280743 3.311171 0.000000 34 H 9.882555 2.593379 1.778220 0.000000 35 H 8.298461 3.058451 4.284249 4.731333 0.000000 36 H 10.024471 2.492503 4.744047 4.530425 1.775870 37 H 9.105316 2.474290 4.898211 4.856637 1.774414 38 H 8.657056 4.034873 2.572958 3.479162 3.481823 39 H 10.487247 4.307460 4.508508 4.617108 3.520600 40 H 13.918430 4.511658 6.141411 4.677973 6.461247 41 H 12.964923 5.797719 6.571342 6.157241 5.546255 42 H 11.839234 4.756540 3.631922 2.540547 6.742448 43 H 6.622694 5.156361 4.672049 5.294009 5.938840 44 H 11.139263 6.907506 4.774859 5.187931 7.120442 45 H 4.583611 6.828085 6.012614 7.076988 6.644774 46 H 4.597285 5.590126 4.284216 5.828439 3.961221 47 H 2.675854 8.947501 7.747370 9.089495 8.164021 48 H 2.675816 8.060177 6.518606 8.176586 6.188589 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980316 4.815872 0.000000 39 H 3.153410 4.692135 2.393194 0.000000 40 H 4.969735 6.178762 6.022909 4.948357 0.000000 41 H 4.520717 6.287306 4.733353 2.493877 4.298097 42 H 6.245885 7.042964 4.521953 5.253661 4.319448 43 H 6.830308 5.623530 6.644824 8.319559 9.356128 44 H 7.183500 8.308041 3.708117 4.556737 6.825956 45 H 7.949674 6.654986 7.500385 9.294678 11.201843 46 H 5.632047 5.100536 4.219814 5.944618 9.440897 47 H 9.706858 8.492766 8.836557 10.724857 13.291606 48 H 7.932577 7.349205 6.310231 8.009610 11.864294 41 42 43 44 45 41 H 0.000000 42 H 6.041461 0.000000 43 H 10.463958 7.607133 0.000000 44 H 5.538941 4.166622 9.360804 0.000000 45 H 11.637313 9.365301 2.295173 10.335200 0.000000 46 H 8.426311 7.828604 4.766026 7.323544 4.294959 47 H 13.175714 11.237817 4.714513 11.497734 2.454782 48 H 10.460260 10.015574 6.315940 8.905156 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978774451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557615996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2509 2076. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2286 2030. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 -0.000003408 -0.000002307 2 9 0.000000375 -0.000002280 -0.000000399 3 9 -0.000000352 0.000002028 0.000000475 4 8 -0.000000307 0.000001581 0.000000556 5 7 0.000000270 -0.000000891 0.000003413 6 7 0.000000133 -0.000000283 -0.000001647 7 7 -0.000000104 0.000000624 0.000004196 8 7 0.000000202 -0.000000837 0.000005582 9 7 -0.000000304 0.000001947 -0.000000617 10 6 0.000000022 0.000000201 0.000000177 11 6 0.000000019 -0.000000406 -0.000001794 12 6 0.000000282 -0.000001316 0.000001555 13 6 -0.000000100 0.000000643 0.000000187 14 6 -0.000000280 0.000001147 -0.000003110 15 6 0.000000101 -0.000001340 -0.000001811 16 6 0.000000130 -0.000000571 0.000000032 17 6 -0.000000414 0.000002425 0.000000592 18 6 0.000000278 -0.000001555 -0.000001747 19 6 0.000000012 -0.000000171 0.000000029 20 6 -0.000000471 0.000002906 0.000000679 21 6 0.000000370 -0.000001727 0.000004176 22 6 0.000000543 -0.000003316 -0.000002253 23 6 -0.000000271 0.000001577 0.000000405 24 6 0.000000077 -0.000000809 -0.000001569 25 6 0.000000087 0.000000762 0.000005689 26 6 0.000000251 -0.000001784 -0.000002074 27 6 -0.000000164 0.000000905 -0.000000822 28 6 0.000000154 -0.000001086 -0.000001859 29 6 -0.000000246 0.000001611 -0.000000529 30 6 -0.000000053 0.000000646 -0.000001103 31 6 -0.000000427 0.000001295 -0.000000696 32 1 0.000000198 -0.000001387 -0.000002166 33 1 0.000000331 -0.000001525 0.000001642 34 1 0.000000464 -0.000002577 0.000001098 35 1 -0.000000436 0.000002198 -0.000002748 36 1 -0.000000381 0.000001757 -0.000003071 37 1 -0.000000220 0.000000705 -0.000004468 38 1 -0.000000305 0.000001805 0.000001942 39 1 -0.000000545 0.000003444 0.000000818 40 1 0.000000206 -0.000001181 -0.000000176 41 1 -0.000000727 0.000004259 0.000000966 42 1 0.000000566 -0.000002888 0.000003771 43 1 0.000000708 -0.000004412 -0.000002365 44 1 -0.000000140 0.000001652 0.000006638 45 1 0.000000491 -0.000003122 -0.000002645 46 1 -0.000000305 0.000001683 -0.000000459 47 1 0.000000273 -0.000001881 -0.000002184 48 1 -0.000000524 0.000002952 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001828 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 0.000000054 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= 3.55D-11 DEPred=-4.37D-12 R=-8.13D+00 Trust test=-8.13D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00326 0.00365 0.00522 0.00570 Eigenvalues --- 0.00792 0.00933 0.01182 0.01475 0.01521 Eigenvalues --- 0.01645 0.01814 0.01924 0.02086 0.02102 Eigenvalues --- 0.02149 0.02160 0.02162 0.02193 0.02198 Eigenvalues --- 0.02213 0.02213 0.02217 0.02243 0.02254 Eigenvalues --- 0.02261 0.02277 0.02288 0.02307 0.02467 Eigenvalues --- 0.02495 0.02523 0.02703 0.03460 0.03876 Eigenvalues --- 0.04933 0.05109 0.05356 0.05576 0.05611 Eigenvalues --- 0.05691 0.06015 0.06490 0.06581 0.06957 Eigenvalues --- 0.07684 0.08298 0.08399 0.09344 0.12456 Eigenvalues --- 0.14739 0.15255 0.15597 0.15955 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16034 0.16067 0.16179 0.16368 0.17097 Eigenvalues --- 0.17484 0.19376 0.20487 0.21963 0.22296 Eigenvalues --- 0.22788 0.23079 0.23339 0.23853 0.24040 Eigenvalues --- 0.24185 0.24715 0.24797 0.25011 0.25135 Eigenvalues --- 0.25210 0.25661 0.25882 0.26478 0.27368 Eigenvalues --- 0.28006 0.28898 0.29455 0.30412 0.31853 Eigenvalues --- 0.32510 0.32771 0.33548 0.34515 0.34530 Eigenvalues --- 0.34549 0.34595 0.34690 0.34842 0.35101 Eigenvalues --- 0.35446 0.35490 0.35533 0.35576 0.35654 Eigenvalues --- 0.35735 0.35775 0.36012 0.36069 0.36236 Eigenvalues --- 0.36368 0.40349 0.41346 0.42082 0.42666 Eigenvalues --- 0.43119 0.43539 0.44409 0.45755 0.46269 Eigenvalues --- 0.46521 0.46836 0.47503 0.47663 0.47848 Eigenvalues --- 0.47965 0.48994 0.49704 0.50137 0.51896 Eigenvalues --- 0.52621 0.53675 0.54854 0.56383 0.61021 Eigenvalues --- 0.64860 0.65444 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.11540241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73943013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94514 A16 1.96075 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 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0.00000 -3.14077 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92624 0.00000 0.00000 0.00006 0.00006 -2.92618 D90 0.21698 0.00000 0.00000 0.00005 0.00005 0.21703 D91 0.23001 0.00000 0.00000 0.00006 0.00006 0.23007 D92 -2.90996 0.00000 0.00000 0.00006 0.00006 -2.90990 D93 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 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3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.585042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763387 -1.700895 2.596258 2 9 0 -3.549675 -1.000719 1.766280 3 9 0 -6.991789 -0.957084 -1.399284 4 8 0 -0.814820 0.236757 -1.265394 5 7 0 -2.119566 2.019200 0.700756 6 7 0 1.555874 -1.052526 0.249826 7 7 0 -1.849162 2.725835 -0.421490 8 7 0 -3.659164 3.572173 0.623311 9 7 0 8.633493 0.989698 -1.670671 10 6 0 -1.514221 -0.222250 -0.134405 11 6 0 -0.878662 -1.580658 0.289029 12 6 0 -1.367548 0.817617 1.004264 13 6 0 -2.998774 -0.433041 -0.467698 14 6 0 -0.819006 -2.561800 -0.886241 15 6 0 0.489605 -1.408122 0.897909 16 6 0 -3.943030 -0.806582 0.487188 17 6 0 -3.470914 -0.247104 -1.766972 18 6 0 2.659172 -0.984100 1.074754 19 6 0 -5.286095 -0.988981 0.207902 20 6 0 -4.810046 -0.419466 -2.100332 21 6 0 -3.204237 2.529795 1.300445 22 6 0 2.417782 -1.300092 2.383192 23 6 0 -5.695328 -0.787503 -1.100849 24 6 0 3.954250 -0.573952 0.498323 25 6 0 -2.799521 3.644628 -0.422058 26 6 0 5.152432 -0.726735 1.207221 27 6 0 3.990758 -0.016939 -0.785895 28 6 0 6.357914 -0.324199 0.655457 29 6 0 5.190830 0.387100 -1.349251 30 6 0 6.380023 0.235826 -0.627369 31 6 0 7.626257 0.652462 -1.204461 32 1 0 -1.530057 -1.997419 1.061966 33 1 0 -0.313450 1.081793 1.108046 34 1 0 -1.735763 0.429459 1.952766 35 1 0 -0.160521 -2.178931 -1.666688 36 1 0 -1.815213 -2.714706 -1.308004 37 1 0 -0.436371 -3.526953 -0.546290 38 1 0 -1.012982 1.183503 -1.365905 39 1 0 -2.758174 0.034093 -2.532325 40 1 0 -5.982969 -1.275825 0.984926 41 1 0 -5.163922 -0.272690 -3.113430 42 1 0 -3.613668 2.120707 2.212647 43 1 0 3.102718 -1.306898 3.218041 44 1 0 -2.867056 4.390565 -1.200717 45 1 0 5.152904 -1.174368 2.194761 46 1 0 3.064506 0.097405 -1.336225 47 1 0 7.280888 -0.447293 1.210379 48 1 0 5.210513 0.820031 -2.342922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447653 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599739 4.266360 6.292704 0.000000 5 N 5.073800 3.507202 6.083337 2.957230 0.000000 6 N 2.560110 5.326251 8.705815 3.094888 4.811205 7 N 5.960550 4.643844 6.400515 2.824455 1.353472 8 N 7.159380 4.714839 5.975906 4.773101 2.188169 9 N 9.347970 12.814210 15.748430 9.486928 11.059467 10 C 3.851028 2.891659 5.669537 1.406764 2.467394 11 C 2.834447 3.106914 6.372564 2.392343 3.829927 12 C 3.663091 2.940866 6.368571 2.407125 1.449637 13 C 5.014891 2.369896 4.133600 2.419628 2.855132 14 C 3.920832 4.114535 6.398561 2.824128 5.019519 15 C 1.745011 4.151606 7.839119 3.014471 4.311980 16 C 5.234342 1.352219 3.588364 3.734407 3.369818 17 C 6.251447 3.613587 3.610516 2.746004 3.612750 18 C 2.534318 6.247261 9.963064 4.362959 5.656502 19 C 6.542728 2.333202 2.343813 4.864702 4.395334 20 C 7.400215 4.108172 2.353828 4.133954 4.586051 21 C 5.943056 3.577828 5.813123 4.189375 1.340465 22 C 1.715535 6.006725 10.147158 5.111145 5.868203 23 C 7.497859 3.587439 1.341131 4.989543 4.889728 24 C 3.981575 7.622253 11.115911 5.148978 6.607318 25 C 7.097828 5.189490 6.301257 4.032845 2.089274 26 C 4.705542 8.724350 12.422924 6.530716 7.789648 27 C 4.968963 8.021194 11.039767 4.836100 6.609996 28 C 6.079534 9.992594 13.521726 7.446641 8.795523 29 C 6.287211 9.382378 12.256653 6.008117 7.765833 30 C 6.759383 10.288708 13.447091 7.223077 8.785632 31 C 8.190405 11.681600 14.707681 8.451527 10.023916 32 H 2.775223 2.359731 6.080343 3.304499 4.075687 33 H 3.334322 3.904265 7.419160 2.568788 2.075252 34 H 3.346378 2.317426 6.386278 3.352883 2.059638 35 H 4.388033 4.965865 6.944828 2.534698 5.202590 36 H 4.787510 3.923944 5.467587 3.116687 5.151467 37 H 3.827469 4.628445 7.092626 3.850435 5.928581 38 H 5.212867 4.584345 6.350540 0.972470 2.488776 39 H 6.458633 4.491694 4.493296 2.328693 3.847243 40 H 6.949129 2.570431 2.608404 5.836232 5.085649 41 H 8.353042 5.191087 2.597651 4.752837 5.391556 42 H 5.823265 3.153829 5.824993 4.845574 2.128018 43 H 2.452410 6.815841 11.105905 6.150705 6.683703 44 H 8.043819 6.191525 6.756494 4.633570 3.130130 45 H 4.439177 8.714852 12.667200 7.041142 8.082063 46 H 4.898311 7.387747 10.111627 3.882474 5.892128 47 H 6.780118 10.858932 14.518249 8.493402 9.732000 48 H 7.108270 9.845891 12.367084 6.148652 8.026957 6 7 8 9 10 6 N 0.000000 7 N 5.130394 0.000000 8 N 6.980254 2.254773 0.000000 9 N 7.612600 10.698629 12.768748 0.000000 10 C 3.203510 2.980907 4.424088 10.334652 0.000000 11 C 2.491470 4.471307 5.864691 10.046305 1.558366 12 C 3.551479 2.430230 3.603360 10.354019 1.549000 13 C 4.652248 3.361881 4.203351 11.780533 1.536038 14 C 3.034570 5.407060 6.926100 10.128090 2.553836 15 C 1.297455 4.929527 6.487759 8.869614 2.547015 16 C 5.509517 4.205704 4.390057 12.886113 2.574283 17 C 5.475836 3.644005 4.509520 12.167811 2.548439 18 C 1.379295 6.027225 7.802871 6.864820 4.411314 19 C 6.842392 5.099853 4.860411 14.184468 3.864205 20 C 6.815346 4.634465 4.967488 13.524019 3.842684 21 C 6.049420 2.199936 1.323639 12.301678 3.533935 22 C 2.314179 6.502394 7.985325 7.766081 4.791731 23 C 7.380683 5.253387 5.111308 14.449853 4.328415 24 C 2.458250 6.739008 8.670065 5.389327 5.516178 25 C 6.440819 1.321879 1.355371 11.803453 4.085032 26 C 3.736037 7.974663 9.821699 4.831790 6.818998 27 C 2.841447 6.462218 8.566731 4.832301 5.547196 28 C 4.873868 8.821486 10.748236 3.509339 7.912319 29 C 4.224036 7.476089 9.610311 3.509752 6.841409 30 C 5.069688 8.600117 10.652731 2.595174 7.922874 31 C 6.470818 9.731161 11.799415 1.160002 9.244376 32 H 3.327967 4.961008 5.978785 10.940197 2.140743 33 H 2.964157 2.720435 4.198900 9.368966 2.164732 34 H 3.991385 3.305040 3.917087 10.998392 2.197746 35 H 2.808527 5.334674 7.110540 9.347454 2.830017 36 H 4.068649 5.512400 6.830445 11.091871 2.771330 37 H 3.275001 6.411623 7.883651 10.194449 3.500353 38 H 3.769540 1.992462 4.082279 9.653234 1.934935 39 H 5.247105 3.539407 4.825746 11.464105 2.713512 40 H 7.577888 5.922807 5.388313 15.027499 4.725741 41 H 7.554819 5.217790 5.568708 13.929962 4.711417 42 H 6.375440 3.227745 2.152861 12.897763 3.925020 43 H 3.356744 7.350526 8.732754 7.730675 5.807881 44 H 7.161956 2.101102 2.150414 12.002057 4.923946 45 H 4.090995 8.431208 10.131714 5.633759 7.126156 46 H 2.472624 5.647080 7.818025 5.649926 4.744606 47 H 5.836502 9.802528 11.669854 3.492124 8.900171 48 H 4.856459 7.560622 9.749051 3.492492 7.154436 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528184 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900731 3.870975 2.495321 0.000000 16 C 3.166831 3.088446 1.393901 3.837528 4.492082 17 C 3.567251 3.638341 1.394849 3.628515 4.912765 18 C 3.672807 4.411987 5.890261 4.293293 2.217676 19 C 4.447710 4.387823 2.448947 4.860636 5.831852 20 C 4.744807 4.797883 2.438521 4.689564 6.168726 21 C 4.829812 2.528380 3.456435 6.032848 5.414212 22 C 3.915454 4.551358 6.182105 4.770524 2.436309 23 C 5.075542 5.073223 2.792477 5.193524 6.529441 24 C 4.941083 5.523945 7.021224 5.352806 3.585983 25 C 5.612394 3.475188 4.082790 6.531283 6.171786 26 C 6.160061 6.703458 8.326690 6.588484 4.722491 27 C 5.226081 5.710744 7.009133 5.442446 4.126579 28 C 7.353978 7.817172 9.424485 7.674104 5.972497 29 C 6.587470 6.981168 8.277643 6.710330 5.511267 30 C 7.538428 7.938864 9.403972 7.727855 6.302861 31 C 8.919136 9.262520 10.705719 9.041859 7.719959 32 H 1.093361 2.820313 2.635200 2.149332 2.110265 33 H 2.842340 1.091642 3.462463 4.184320 2.624639 34 H 2.746491 1.088993 2.863171 4.224693 3.072733 35 H 2.167598 4.191681 3.541382 1.090545 2.755715 36 H 2.171107 4.245503 2.704242 1.092562 3.447521 37 H 2.163664 4.706017 4.018006 1.092473 2.726277 38 H 3.224505 2.424312 2.713551 3.780872 3.754882 39 H 3.755000 3.880104 2.130443 3.634367 4.939085 40 H 5.160537 5.068035 3.424299 5.641055 6.474510 41 H 5.625919 5.705841 3.422496 5.392466 7.024415 42 H 4.988053 2.864139 3.752863 6.272090 5.569382 43 H 4.950297 5.421960 7.181677 5.813762 3.495943 44 H 6.467501 4.458298 4.880763 7.254570 7.021123 45 H 6.338507 6.921097 8.607444 6.861578 4.845908 46 H 4.583221 5.063565 6.148094 4.728163 3.726671 47 H 8.289249 8.742879 10.415737 8.629904 6.866029 48 H 7.054681 7.380687 8.513462 7.064970 6.144479 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796803 0.000000 19 C 1.383868 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135674 2.424647 0.000000 21 C 3.512636 4.146243 6.839442 4.231969 4.779334 22 C 6.655698 7.280755 1.367527 8.011141 8.550964 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900714 7.769907 1.475711 9.254218 9.142743 25 C 4.684828 4.171947 7.311833 5.296247 4.834839 26 C 9.124267 9.134439 2.510006 10.489530 10.501680 27 C 8.073987 7.529412 2.484057 9.380431 8.907520 28 C 10.313605 10.123239 3.780472 11.671554 11.503337 29 C 9.392805 8.694971 3.763680 10.681024 10.061421 30 C 10.435242 9.928387 4.269681 11.759937 11.305603 31 C 11.782992 11.147773 5.704831 13.092667 12.514521 32 H 2.751528 3.851418 4.310060 3.981732 4.821659 33 H 4.138270 4.472279 3.620152 5.461278 5.724233 34 H 2.923652 4.159920 4.699416 4.202543 5.157469 35 H 4.563978 3.834151 4.110206 5.585837 4.990175 36 H 3.375094 3.006835 5.356553 4.162105 3.855507 37 H 4.556880 4.632054 4.321605 5.525390 5.585746 38 H 3.997445 2.872093 4.913251 5.045398 4.186476 39 H 3.350832 1.082975 6.587517 3.865994 2.145346 40 H 2.151577 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902123 3.399889 1.083115 42 H 3.413900 4.632956 7.091061 4.060317 5.146415 43 H 7.573007 8.317821 2.212376 8.918194 9.575200 44 H 5.569298 4.710974 8.037661 6.064279 5.265066 45 H 9.262132 9.535480 2.740313 10.628013 10.875572 46 H 7.297094 6.558654 2.673344 8.561372 7.928403 47 H 11.252930 11.158223 4.654763 12.618535 12.536038 48 H 9.718166 8.765710 4.630847 10.952534 10.099841 21 22 23 24 25 21 C 0.000000 22 C 6.888213 0.000000 23 C 4.793351 8.844424 0.000000 24 C 7.843506 2.537863 9.783522 0.000000 25 C 2.091330 7.716212 5.337625 8.016043 0.000000 26 C 8.969259 3.031494 11.090752 1.400543 9.219378 27 C 7.912435 3.763489 9.721791 1.400290 7.723169 28 C 9.999801 4.411584 12.189335 2.421708 10.038488 29 C 9.060308 4.946469 10.952161 2.422041 8.678530 30 C 10.041753 5.207867 12.127880 2.794154 9.794187 31 C 11.273799 6.619059 13.399584 4.229326 10.874837 32 H 4.832744 4.221058 4.846767 5.693994 5.970474 33 H 3.238886 3.841744 6.110491 4.618064 3.884571 34 H 2.644494 4.519795 5.146233 5.958061 4.136264 35 H 6.343515 4.880730 5.735009 4.918797 6.513621 36 H 6.019816 5.791745 4.337316 6.413451 6.495760 37 H 6.910550 4.656927 5.955564 5.393420 7.551919 38 H 3.704527 5.656334 5.087187 5.589042 3.184291 39 H 4.595391 7.261741 3.369127 7.389938 4.182212 40 H 4.722673 8.516358 2.161401 9.973852 6.027006 41 H 5.583599 9.420756 2.144272 9.812063 5.308414 42 H 1.080324 6.936090 4.875475 8.214224 3.150689 43 H 7.627258 1.079887 9.814692 2.942649 8.520819 44 H 3.135597 8.553215 5.900974 8.606008 1.080414 45 H 9.184902 2.744487 11.344375 2.162215 9.659789 46 H 7.222581 4.025582 8.807562 2.146609 6.914138 47 H 10.899955 5.074698 13.184828 3.404348 11.001060 48 H 9.327671 5.884762 11.093434 3.405004 8.707969 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720235 2.453947 2.454116 1.435173 32 H 6.803778 6.149495 8.073722 7.527963 8.391102 33 H 5.758166 4.829123 6.832916 6.067784 6.966340 34 H 7.024233 6.363378 8.231562 7.673513 8.518249 35 H 6.212543 4.762680 7.163964 5.943252 7.049110 36 H 7.669841 6.423383 8.738977 7.662085 8.736750 37 H 6.492360 5.654827 7.606848 6.901445 7.786418 38 H 6.948548 5.178310 7.790326 6.254744 7.489997 39 H 8.782981 6.971420 9.664025 8.044311 9.336819 40 H 11.151146 10.207636 12.381903 11.535488 12.558987 41 H 11.193808 9.449391 12.122700 10.524663 11.819549 42 H 9.271641 8.449147 10.384356 9.654621 10.558993 43 H 2.929388 4.299316 4.257797 5.300000 5.282793 44 H 9.813109 8.162584 10.524944 8.998851 10.153770 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408264 2.157667 48 H 3.872903 2.147709 3.408236 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280758 3.311163 0.000000 34 H 9.882572 2.593372 1.778220 0.000000 35 H 8.298455 3.058451 4.284256 4.731335 0.000000 36 H 10.024465 2.492503 4.744048 4.530420 1.775871 37 H 9.105310 2.474290 4.898211 4.856634 1.774415 38 H 8.657051 4.034872 2.572960 3.479163 3.481827 39 H 10.487231 4.307464 4.508508 4.617107 3.520597 40 H 13.918432 4.511658 6.141414 4.677976 6.461235 41 H 12.964905 5.797723 6.571344 6.157242 5.546245 42 H 11.839269 4.756519 3.631932 2.540548 6.742429 43 H 6.622690 5.156363 4.672058 5.294030 5.938833 44 H 11.139257 6.907507 4.774858 5.187932 7.120445 45 H 4.583611 6.828075 6.012673 7.077045 6.644729 46 H 4.597285 5.590135 4.284163 5.828404 3.961276 47 H 2.675853 8.947495 7.747422 9.089545 8.163985 48 H 2.675816 8.060184 6.518578 8.176566 6.188624 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980321 4.815874 0.000000 39 H 3.153417 4.692137 2.393192 0.000000 40 H 4.969718 6.178750 6.022912 4.948357 0.000000 41 H 4.520714 6.287302 4.733354 2.493877 4.298097 42 H 6.245851 7.042941 4.521942 5.253626 4.319412 43 H 6.830304 5.623520 6.644821 8.319556 9.356146 44 H 7.183507 8.308044 3.708116 4.556741 6.825974 45 H 7.949633 6.654924 7.500403 9.294669 11.201860 46 H 5.632089 5.100598 4.219763 5.944599 9.440884 47 H 9.706826 8.492719 8.836573 10.724846 13.291621 48 H 7.932607 7.349248 6.310196 8.009591 11.864283 41 42 43 44 45 41 H 0.000000 42 H 6.041419 0.000000 43 H 10.463959 7.607176 0.000000 44 H 5.538955 4.166622 9.360807 0.000000 45 H 11.637303 9.365395 2.295197 10.335255 0.000000 46 H 8.426295 7.828553 4.766011 7.323456 4.294959 47 H 13.175701 11.237906 4.714524 11.497783 2.454783 48 H 10.460240 10.015545 6.315927 8.905081 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978596000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557437093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3038 1919. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000003545 -0.000002500 2 9 0.000000414 -0.000002296 -0.000000310 3 9 -0.000000509 0.000002027 0.000000402 4 8 -0.000000484 0.000001994 0.000000601 5 7 -0.000000325 -0.000000817 0.000003153 6 7 -0.000000208 -0.000000771 -0.000001356 7 7 0.000000307 0.000000402 0.000003896 8 7 0.000000445 -0.000000961 0.000005728 9 7 -0.000000636 0.000001853 -0.000000452 10 6 -0.000000054 -0.000000083 0.000000457 11 6 0.000000020 -0.000000162 -0.000001821 12 6 0.000000299 -0.000001385 0.000001229 13 6 -0.000000202 0.000000755 0.000000196 14 6 -0.000000287 0.000001112 -0.000003169 15 6 0.000000447 -0.000001130 -0.000001914 16 6 0.000000486 -0.000000489 -0.000000002 17 6 -0.000000427 0.000002523 0.000000589 18 6 0.000000219 -0.000001265 -0.000001714 19 6 -0.000000376 -0.000000146 -0.000000298 20 6 -0.000000474 0.000002856 0.000000665 21 6 0.000000610 -0.000001590 0.000004402 22 6 0.000000671 -0.000003407 -0.000002139 23 6 0.000000033 0.000001585 0.000000677 24 6 0.000000198 -0.000000942 -0.000001602 25 6 -0.000000034 0.000000482 0.000005865 26 6 0.000000322 -0.000001681 -0.000002210 27 6 -0.000000201 0.000000968 -0.000000918 28 6 -0.000000148 -0.000001087 -0.000001879 29 6 -0.000000146 0.000001461 -0.000000365 30 6 -0.000000121 0.000000662 -0.000001092 31 6 0.000000094 0.000001466 -0.000000957 32 1 0.000000211 -0.000001519 -0.000002090 33 1 0.000000266 -0.000001412 0.000001615 34 1 0.000000403 -0.000002553 0.000001096 35 1 -0.000000478 0.000002178 -0.000002654 36 1 -0.000000417 0.000001725 -0.000003096 37 1 -0.000000191 0.000000691 -0.000004525 38 1 -0.000000111 0.000001894 0.000001885 39 1 -0.000000601 0.000003383 0.000000804 40 1 0.000000283 -0.000001177 -0.000000147 41 1 -0.000000733 0.000004267 0.000000983 42 1 0.000000458 -0.000002789 0.000003812 43 1 0.000000780 -0.000004364 -0.000002341 44 1 -0.000000181 0.000001635 0.000006620 45 1 0.000000455 -0.000003096 -0.000002485 46 1 -0.000000309 0.000001620 -0.000000484 47 1 0.000000299 -0.000001812 -0.000002122 48 1 -0.000000519 0.000002941 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000101 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -1.36D-11 DEPred=-2.59D-11 R= 5.28D-01 Trust test= 5.28D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00318 0.00362 0.00515 0.00582 Eigenvalues --- 0.00793 0.00928 0.01188 0.01480 0.01521 Eigenvalues --- 0.01686 0.01826 0.01920 0.02081 0.02101 Eigenvalues --- 0.02151 0.02159 0.02164 0.02196 0.02199 Eigenvalues --- 0.02213 0.02216 0.02218 0.02243 0.02255 Eigenvalues --- 0.02261 0.02277 0.02288 0.02310 0.02467 Eigenvalues --- 0.02508 0.02550 0.02718 0.03369 0.03884 Eigenvalues --- 0.04939 0.05111 0.05336 0.05567 0.05611 Eigenvalues --- 0.05690 0.05993 0.06495 0.06571 0.06945 Eigenvalues --- 0.07673 0.08312 0.08434 0.09341 0.12433 Eigenvalues --- 0.14688 0.15313 0.15604 0.15954 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16041 0.16064 0.16179 0.16418 0.17123 Eigenvalues --- 0.17473 0.19414 0.20435 0.21973 0.22248 Eigenvalues --- 0.22785 0.23015 0.23316 0.23879 0.24074 Eigenvalues --- 0.24170 0.24729 0.24835 0.25005 0.25135 Eigenvalues --- 0.25219 0.25648 0.25849 0.26507 0.27306 Eigenvalues --- 0.28058 0.28912 0.29502 0.30625 0.31881 Eigenvalues --- 0.32508 0.32866 0.33478 0.34514 0.34532 Eigenvalues --- 0.34566 0.34646 0.34753 0.34871 0.35087 Eigenvalues --- 0.35458 0.35489 0.35535 0.35575 0.35650 Eigenvalues --- 0.35733 0.35782 0.36018 0.36080 0.36205 Eigenvalues --- 0.36412 0.40295 0.41614 0.42082 0.42679 Eigenvalues --- 0.43180 0.43537 0.44378 0.45793 0.46295 Eigenvalues --- 0.46543 0.46843 0.47486 0.47653 0.47851 Eigenvalues --- 0.47957 0.48985 0.49694 0.50066 0.51963 Eigenvalues --- 0.52614 0.53666 0.54838 0.56364 0.61076 Eigenvalues --- 0.64946 0.65703 1.28832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.50560789D-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: 0.36876 0.63124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 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-0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 -0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92618 -0.00000 -0.00004 -0.00000 -0.00004 -2.92622 D90 0.21703 -0.00000 -0.00003 -0.00000 -0.00004 0.21700 D91 0.23007 -0.00000 -0.00004 -0.00000 -0.00004 0.23003 D92 -2.90990 -0.00000 -0.00004 -0.00000 -0.00004 -2.90994 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 -0.00000 -0.00000 0.02399 D103 0.00931 0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.782373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700894 2.596253 2 9 0 -3.549672 -1.000740 1.766275 3 9 0 -6.991792 -0.957076 -1.399282 4 8 0 -0.814823 0.236765 -1.265394 5 7 0 -2.119571 2.019195 0.700763 6 7 0 1.555876 -1.052529 0.249822 7 7 0 -1.849168 2.725833 -0.421482 8 7 0 -3.659161 3.572175 0.623329 9 7 0 8.633498 0.989689 -1.670672 10 6 0 -1.514223 -0.222250 -0.134406 11 6 0 -0.878660 -1.580659 0.289021 12 6 0 -1.367552 0.817612 1.004266 13 6 0 -2.998775 -0.433041 -0.467699 14 6 0 -0.819004 -2.561795 -0.886254 15 6 0 0.489606 -1.408124 0.897903 16 6 0 -3.943029 -0.806591 0.487185 17 6 0 -3.470918 -0.247091 -1.766971 18 6 0 2.659172 -0.984100 1.074752 19 6 0 -5.286094 -0.988988 0.207900 20 6 0 -4.810050 -0.419451 -2.100329 21 6 0 -3.204237 2.529794 1.300458 22 6 0 2.417780 -1.300091 2.383190 23 6 0 -5.695330 -0.787499 -1.100848 24 6 0 3.954251 -0.573953 0.498321 25 6 0 -2.799523 3.644630 -0.422043 26 6 0 5.152427 -0.726693 1.207240 27 6 0 3.990767 -0.016986 -0.785916 28 6 0 6.357910 -0.324159 0.655476 29 6 0 5.190841 0.387050 -1.349272 30 6 0 6.380027 0.235820 -0.627370 31 6 0 7.626262 0.652454 -1.204462 32 1 0 -1.530054 -1.997426 1.061956 33 1 0 -0.313455 1.081789 1.108052 34 1 0 -1.735769 0.429450 1.952766 35 1 0 -0.160521 -2.178919 -1.666700 36 1 0 -1.815211 -2.714701 -1.308017 37 1 0 -0.436365 -3.526948 -0.546311 38 1 0 -1.012982 1.183511 -1.365897 39 1 0 -2.758180 0.034114 -2.532322 40 1 0 -5.982966 -1.275840 0.984923 41 1 0 -5.163929 -0.272665 -3.113425 42 1 0 -3.613667 2.120706 2.212662 43 1 0 3.102713 -1.306897 3.218040 44 1 0 -2.867058 4.390570 -1.200699 45 1 0 5.152894 -1.174287 2.194797 46 1 0 3.064520 0.097325 -1.336262 47 1 0 7.280879 -0.447218 1.210415 48 1 0 5.210529 0.819945 -2.342958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599736 4.266360 6.292704 0.000000 5 N 5.073793 3.507208 6.083331 2.957227 0.000000 6 N 2.560109 5.326249 8.705819 3.094894 4.811210 7 N 5.960542 4.643849 6.400507 2.824449 1.353472 8 N 7.159372 4.714856 5.975911 4.773101 2.188169 9 N 9.347971 12.814212 15.748436 9.486934 11.059479 10 C 3.851024 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106910 6.372566 2.392344 3.829927 12 C 3.663084 2.940868 6.368566 2.407125 1.449637 13 C 5.014888 2.369897 4.133600 2.419628 2.855129 14 C 3.920837 4.114529 6.398565 2.824128 5.019518 15 C 1.745011 4.151602 7.839121 3.014472 4.311981 16 C 5.234336 1.352219 3.588365 3.734407 3.369819 17 C 6.251446 3.613587 3.610516 2.746004 3.612742 18 C 2.534318 6.247258 9.963067 4.362962 5.656504 19 C 6.542724 2.333202 2.343813 4.864702 4.395333 20 C 7.400213 4.108172 2.353828 4.133954 4.586042 21 C 5.943048 3.577845 5.813126 4.189376 1.340465 22 C 1.715535 6.006719 10.147157 5.111145 5.868200 23 C 7.497856 3.587439 1.341132 4.989542 4.889722 24 C 3.981576 7.622252 11.115914 5.148983 6.607323 25 C 7.097820 5.189501 6.301255 4.032843 2.089274 26 C 4.705542 8.724342 12.422926 6.530715 7.789633 27 C 4.968965 8.021202 11.039774 4.836113 6.610029 28 C 6.079533 9.992588 13.521729 7.446642 8.795512 29 C 6.287213 9.382386 12.256661 6.008130 7.765865 30 C 6.759385 10.288709 13.447096 7.223084 8.785643 31 C 8.190407 11.681602 14.707687 8.451534 10.023928 32 H 2.775222 2.359726 6.080346 3.304500 4.075689 33 H 3.334315 3.904265 7.419157 2.568789 2.075252 34 H 3.346373 2.317426 6.386271 3.352883 2.059637 35 H 4.388038 4.965860 6.944831 2.534696 5.202587 36 H 4.787513 3.923938 5.467593 3.116688 5.151466 37 H 3.827477 4.628441 7.092632 3.850435 5.928582 38 H 5.212860 4.584348 6.350543 0.972470 2.488773 39 H 6.458634 4.491694 4.493296 2.328693 3.847233 40 H 6.949122 2.570430 2.608405 5.836231 5.085649 41 H 8.353042 5.191087 2.597650 4.752837 5.391546 42 H 5.823259 3.153852 5.824999 4.845578 2.128019 43 H 2.452410 6.815833 11.105903 6.150704 6.683699 44 H 8.043811 6.191536 6.756492 4.633568 3.130130 45 H 4.439175 8.714838 12.667202 7.041139 8.082030 46 H 4.898315 7.387762 10.111635 3.882496 5.892186 47 H 6.780117 10.858922 14.518251 8.493400 9.731978 48 H 7.108272 9.845904 12.367093 6.148668 8.027005 6 7 8 9 10 6 N 0.000000 7 N 5.130398 0.000000 8 N 6.980259 2.254773 0.000000 9 N 7.612600 10.698643 12.768757 0.000000 10 C 3.203514 2.980904 4.424092 10.334657 0.000000 11 C 2.491470 4.471305 5.864695 10.046305 1.558366 12 C 3.551485 2.430230 3.603360 10.354029 1.549000 13 C 4.652252 3.361877 4.203357 11.780538 1.536038 14 C 3.034568 5.407056 6.926105 10.128087 2.553835 15 C 1.297454 4.929526 6.487760 8.869614 2.547015 16 C 5.509517 4.205704 4.390070 12.886117 2.574282 17 C 5.475842 3.643994 4.509520 12.167818 2.548439 18 C 1.379295 6.027226 7.802869 6.864821 4.411316 19 C 6.842394 5.099851 4.860423 14.184472 3.864204 20 C 6.815351 4.634453 4.967488 13.524026 3.842684 21 C 6.049425 2.199937 1.323639 12.301687 3.533939 22 C 2.314179 6.502390 7.985317 7.766083 4.791730 23 C 7.380687 5.253379 5.111314 14.449858 4.328415 24 C 2.458250 6.739013 8.670067 5.389328 5.516181 25 C 6.440824 1.321879 1.355371 11.803464 4.085033 26 C 3.736041 7.974647 9.821675 4.831790 6.818995 27 C 2.841443 6.462253 8.566765 4.832301 5.547208 28 C 4.873870 8.821474 10.748217 3.509339 7.912318 29 C 4.224034 7.476123 9.610344 3.509752 6.841420 30 C 5.069689 8.600128 10.652737 2.595174 7.922879 31 C 6.470819 9.731173 11.799423 1.160001 9.244382 32 H 3.327966 4.961008 5.978792 10.940197 2.140744 33 H 2.964164 2.720435 4.198896 9.368978 2.164732 34 H 3.991392 3.305040 3.917086 10.998403 2.197745 35 H 2.808527 5.334668 7.110542 9.347452 2.830015 36 H 4.068649 5.512396 6.830452 11.091868 2.771330 37 H 3.274996 6.411619 7.883656 10.194440 3.500354 38 H 3.769544 1.992456 4.082279 9.653240 1.934936 39 H 5.247113 3.539392 4.825742 11.464113 2.713513 40 H 7.577887 5.922807 5.388328 15.027502 4.725740 41 H 7.554826 5.217776 5.568704 13.929970 4.711417 42 H 6.375448 3.227746 2.152861 12.897772 3.925027 43 H 3.356744 7.350521 8.732744 7.730679 5.807879 44 H 7.161961 2.101102 2.150413 12.002069 4.923947 45 H 4.091002 8.431175 10.131670 5.633759 7.126150 46 H 2.472617 5.647141 7.818087 5.649925 4.744626 47 H 5.836505 9.802504 11.669819 3.492125 8.900166 48 H 4.856455 7.560675 9.749105 3.492491 7.154451 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166829 3.088444 1.393901 3.837526 4.492080 17 C 3.567254 3.638337 1.394849 3.628521 4.912769 18 C 3.672808 4.411989 5.890262 4.293294 2.217677 19 C 4.447710 4.387821 2.448947 4.860637 5.831851 20 C 4.744810 4.797878 2.438521 4.689570 6.168729 21 C 4.829817 2.528380 3.456441 6.032853 5.414214 22 C 3.915454 4.551355 6.182104 4.770527 2.436309 23 C 5.075544 5.073219 2.792477 5.193528 6.529442 24 C 4.941083 5.523951 7.021227 5.352806 3.585983 25 C 5.612395 3.475188 4.082792 6.531283 6.171786 26 C 6.160065 6.703447 8.326689 6.588498 4.722493 27 C 5.226078 5.710771 7.009142 5.442427 4.126577 28 C 7.353981 7.817164 9.424485 7.674115 5.972499 29 C 6.587468 6.981193 8.277652 6.710313 5.511266 30 C 7.538429 7.938873 9.403977 7.727853 6.302862 31 C 8.919136 9.262530 10.705724 9.041856 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184321 2.624640 34 H 2.746493 1.088993 2.863167 4.224694 3.072736 35 H 2.167598 4.191680 3.541381 1.090545 2.755717 36 H 2.171108 4.245503 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224505 2.424310 2.713554 3.780873 3.754881 39 H 3.755005 3.880099 2.130443 3.634375 4.939089 40 H 5.160536 5.068033 3.424298 5.641054 6.474508 41 H 5.625923 5.705836 3.422496 5.392474 7.024420 42 H 4.988062 2.864141 3.752872 6.272100 5.569387 43 H 4.950297 5.421956 7.181675 5.813766 3.495943 44 H 6.467501 4.458298 4.880764 7.254569 7.021123 45 H 6.338515 6.921073 8.607441 6.861605 4.845913 46 H 4.583214 5.063611 6.148109 4.728127 3.726667 47 H 8.289254 8.742863 10.415735 8.629922 6.866032 48 H 7.054676 7.380723 8.513474 7.064943 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512647 4.146243 6.839442 4.231978 4.779334 22 C 6.655694 7.280756 1.367527 8.011139 8.550964 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900714 7.769912 1.475711 9.254220 9.142748 25 C 4.684834 4.171942 7.311833 5.296252 4.834834 26 C 9.124264 9.134442 2.510006 10.489528 10.501684 27 C 8.073995 7.529420 2.484057 9.380438 8.907528 28 C 10.313603 10.123243 3.780473 11.671553 11.503342 29 C 9.392813 8.694980 3.763681 10.681032 10.061429 30 C 10.435245 9.928394 4.269682 11.759941 11.305610 31 C 11.782995 11.147781 5.704832 13.092672 12.514528 32 H 2.751527 3.851422 4.310059 3.981733 4.821662 33 H 4.138269 4.472276 3.620155 5.461276 5.724229 34 H 2.923649 4.159915 4.699420 4.202539 5.157462 35 H 4.563975 3.834155 4.110209 5.585836 4.990179 36 H 3.375092 3.006843 5.356554 4.162106 3.855515 37 H 4.556880 4.632061 4.321605 5.525392 5.585753 38 H 3.997448 2.872096 4.913250 5.045402 4.186478 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413915 4.632960 7.091063 4.060330 5.146418 43 H 7.573002 8.317822 2.212377 8.918189 9.575199 44 H 5.569304 4.710967 8.037660 6.064283 5.265059 45 H 9.262125 9.535483 2.740314 10.628009 10.875576 46 H 7.297107 6.558665 2.673345 8.561383 7.928412 47 H 11.252925 11.158226 4.654763 12.618532 12.536042 48 H 9.718177 8.765721 4.630847 10.952544 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888207 0.000000 23 C 4.793354 8.844423 0.000000 24 C 7.843509 2.537864 9.783525 0.000000 25 C 2.091330 7.716206 5.337625 8.016046 0.000000 26 C 8.969238 3.031492 11.090753 1.400543 9.219357 27 C 7.912467 3.763493 9.721798 1.400290 7.723204 28 C 9.999785 4.411583 12.189337 2.421708 10.038472 29 C 9.060339 4.946472 10.952168 2.422041 8.678566 30 C 10.041760 5.207869 12.127885 2.794155 9.794197 31 C 11.273808 6.619061 13.399590 4.229327 10.874847 32 H 4.832752 4.221058 4.846769 5.693994 5.970478 33 H 3.238882 3.841741 6.110487 4.618070 3.884569 34 H 2.644494 4.519794 5.146226 5.958067 4.136263 35 H 6.343517 4.880736 5.735011 4.918798 6.513618 36 H 6.019823 5.791748 4.337321 6.413451 6.495761 37 H 6.910557 4.656931 5.955570 5.393417 7.551920 38 H 3.704528 5.656329 5.087191 5.589043 3.184289 39 H 4.595388 7.261743 3.369127 7.389944 4.182202 40 H 4.722684 8.516353 2.161401 9.973852 6.027013 41 H 5.583595 9.420758 2.144272 9.812069 5.308404 42 H 1.080324 6.936085 4.875482 8.214228 3.150689 43 H 7.627250 1.079887 9.814690 2.942651 8.520811 44 H 3.135597 8.553209 5.900973 8.606011 1.080414 45 H 9.184862 2.744480 11.344375 2.162215 9.659749 46 H 7.222639 4.025589 8.807571 2.146609 6.914201 47 H 10.899924 5.074695 13.184829 3.404348 11.001029 48 H 9.327720 5.884767 11.093443 3.405004 8.708025 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149491 8.073724 7.527960 8.391102 33 H 5.758152 4.829156 6.832907 6.067814 6.966351 34 H 7.024224 6.363404 8.231557 7.673538 8.518259 35 H 6.212560 4.762659 7.163977 5.943234 7.049109 36 H 7.669855 6.423367 8.738987 7.662071 8.736749 37 H 6.492377 5.654798 7.606860 6.901418 7.786411 38 H 6.948539 5.178328 7.790319 6.254762 7.490002 39 H 8.782986 6.971430 9.664031 8.044321 9.336827 40 H 11.151142 10.207641 12.381900 11.535494 12.558989 41 H 11.193815 9.449399 12.122708 10.524672 11.819558 42 H 9.271621 8.449178 10.384340 9.654651 10.559000 43 H 2.929383 4.299323 4.257794 5.300007 5.282797 44 H 9.813088 8.162620 10.524927 8.998888 10.153779 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280770 3.311164 0.000000 34 H 9.882583 2.593374 1.778221 0.000000 35 H 8.298453 3.058451 4.284256 4.731335 0.000000 36 H 10.024464 2.492503 4.744049 4.530420 1.775871 37 H 9.105302 2.474291 4.898212 4.856637 1.774414 38 H 8.657057 4.034873 2.572958 3.479161 3.481825 39 H 10.487239 4.307468 4.508506 4.617102 3.520603 40 H 13.918434 4.511657 6.141412 4.677971 6.461232 41 H 12.964913 5.797728 6.571340 6.157235 5.546252 42 H 11.839278 4.756530 3.631929 2.540550 6.742435 43 H 6.622694 5.156362 4.672053 5.294028 5.938839 44 H 11.139269 6.907509 4.774856 5.187931 7.120441 45 H 4.583611 6.828081 6.012642 7.077021 6.644759 46 H 4.597285 5.590129 4.284221 5.828447 3.961233 47 H 2.675854 8.947498 7.747402 9.089531 8.164006 48 H 2.675816 8.060179 6.518622 8.176601 6.188593 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815874 0.000000 39 H 3.153427 4.692146 2.393193 0.000000 40 H 4.969716 6.178750 6.022915 4.948357 0.000000 41 H 4.520725 6.287313 4.733356 2.493877 4.298097 42 H 6.245862 7.042952 4.521944 5.253627 4.319427 43 H 6.830307 5.623526 6.644815 8.319558 9.356139 44 H 7.183507 8.308044 3.708114 4.556729 6.825982 45 H 7.949659 6.654961 7.500386 9.294675 11.201852 46 H 5.632057 5.100547 4.219800 5.944610 9.440895 47 H 9.706844 8.492742 8.836560 10.724852 13.291615 48 H 7.932582 7.349207 6.310224 8.009601 11.864293 41 42 43 44 45 41 H 0.000000 42 H 6.041419 0.000000 43 H 10.463960 7.607168 0.000000 44 H 5.538944 4.166622 9.360799 0.000000 45 H 11.637310 9.365356 2.295181 10.335215 0.000000 46 H 8.426303 7.828608 4.766022 7.323521 4.294959 47 H 13.175709 11.237876 4.714517 11.497751 2.454782 48 H 10.460249 10.015592 6.315936 8.905141 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975643207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554484608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1382 815. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 815 242. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000614 -0.000003544 -0.000002322 2 9 0.000000393 -0.000002271 -0.000000410 3 9 -0.000000329 0.000002023 0.000000486 4 8 -0.000000275 0.000001756 0.000000665 5 7 0.000000262 -0.000000973 0.000003263 6 7 0.000000295 -0.000000390 -0.000001702 7 7 0.000000057 0.000000557 0.000004204 8 7 0.000000274 -0.000000715 0.000005677 9 7 -0.000000425 0.000001925 -0.000000538 10 6 -0.000000050 0.000000138 0.000000109 11 6 -0.000000047 -0.000000347 -0.000001821 12 6 0.000000225 -0.000001278 0.000001556 13 6 -0.000000176 0.000000698 0.000000197 14 6 -0.000000275 0.000001172 -0.000003097 15 6 -0.000000029 -0.000001301 -0.000001737 16 6 0.000000066 -0.000000576 -0.000000046 17 6 -0.000000305 0.000002399 0.000000719 18 6 0.000000301 -0.000001547 -0.000001694 19 6 0.000000152 -0.000000146 0.000000141 20 6 -0.000000504 0.000002892 0.000000661 21 6 0.000000435 -0.000001645 0.000004237 22 6 0.000000545 -0.000003229 -0.000002330 23 6 -0.000000357 0.000001608 0.000000315 24 6 0.000000035 -0.000000811 -0.000001622 25 6 -0.000000120 0.000000607 0.000005650 26 6 0.000000143 -0.000001817 -0.000002100 27 6 -0.000000179 0.000000874 -0.000000715 28 6 0.000000181 -0.000001216 -0.000001582 29 6 -0.000000600 0.000001654 -0.000000676 30 6 -0.000000264 0.000000568 -0.000000950 31 6 0.000000175 0.000001481 -0.000000997 32 1 0.000000212 -0.000001406 -0.000002191 33 1 0.000000299 -0.000001488 0.000001627 34 1 0.000000488 -0.000002576 0.000001098 35 1 -0.000000432 0.000002194 -0.000002751 36 1 -0.000000369 0.000001761 -0.000003064 37 1 -0.000000213 0.000000702 -0.000004468 38 1 -0.000000258 0.000001758 0.000001921 39 1 -0.000000612 0.000003386 0.000000790 40 1 0.000000180 -0.000001166 -0.000000192 41 1 -0.000000730 0.000004246 0.000000944 42 1 0.000000581 -0.000002878 0.000003793 43 1 0.000000685 -0.000004394 -0.000002360 44 1 -0.000000138 0.000001614 0.000006637 45 1 0.000000510 -0.000003136 -0.000002666 46 1 -0.000000255 0.000001710 -0.000000441 47 1 0.000000320 -0.000001891 -0.000002203 48 1 -0.000000485 0.000003010 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 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 0.000000410 RMS 0.000000078 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= -2.82D-11 DEPred=-3.78D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00325 0.00377 0.00520 0.00602 Eigenvalues --- 0.00789 0.00938 0.01214 0.01483 0.01523 Eigenvalues --- 0.01681 0.01823 0.01924 0.02087 0.02102 Eigenvalues --- 0.02150 0.02161 0.02164 0.02194 0.02200 Eigenvalues --- 0.02213 0.02216 0.02218 0.02245 0.02253 Eigenvalues --- 0.02265 0.02276 0.02288 0.02309 0.02472 Eigenvalues --- 0.02506 0.02532 0.02706 0.03521 0.03883 Eigenvalues --- 0.04938 0.05101 0.05393 0.05591 0.05614 Eigenvalues --- 0.05697 0.06037 0.06501 0.06602 0.06939 Eigenvalues --- 0.07659 0.08335 0.08408 0.09346 0.12430 Eigenvalues --- 0.14696 0.15218 0.15630 0.15959 0.15991 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16037 0.16075 0.16173 0.16393 0.17111 Eigenvalues --- 0.17439 0.19379 0.20903 0.21975 0.22326 Eigenvalues --- 0.22779 0.23089 0.23389 0.23856 0.24065 Eigenvalues --- 0.24254 0.24745 0.24815 0.25023 0.25208 Eigenvalues --- 0.25233 0.25697 0.25894 0.26462 0.27461 Eigenvalues --- 0.28055 0.28948 0.29528 0.30500 0.31884 Eigenvalues --- 0.32505 0.32941 0.33723 0.34516 0.34530 Eigenvalues --- 0.34557 0.34625 0.34718 0.34858 0.35120 Eigenvalues --- 0.35471 0.35490 0.35553 0.35576 0.35656 Eigenvalues --- 0.35735 0.35779 0.36016 0.36063 0.36209 Eigenvalues --- 0.36427 0.40605 0.41535 0.42189 0.42679 Eigenvalues --- 0.43244 0.43522 0.44521 0.45861 0.46315 Eigenvalues --- 0.46540 0.46851 0.47495 0.47680 0.47898 Eigenvalues --- 0.47956 0.49127 0.49780 0.50187 0.51938 Eigenvalues --- 0.52598 0.53654 0.54926 0.56381 0.61039 Eigenvalues --- 0.64746 0.65776 1.28868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.27012278D-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: 0.49440 0.50560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 -0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 -0.00000 0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A5 2.26769 0.00000 -0.00000 0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 0.00000 1.94513 A16 1.96075 0.00000 -0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 -0.00000 0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 0.00000 1.87800 A24 1.90051 0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 -0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 -0.00000 0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 -0.00000 1.91844 A33 1.90015 0.00000 -0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 -0.00000 0.00000 1.89797 A35 1.89214 0.00000 -0.00000 0.00000 0.00000 1.89214 A36 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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 0.000022 0.000004 NO Predicted change in Energy=-2.883850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700914 2.596247 2 9 0 -3.549665 -1.000718 1.766283 3 9 0 -6.991800 -0.957070 -1.399258 4 8 0 -0.814826 0.236751 -1.265408 5 7 0 -2.119557 2.019195 0.700746 6 7 0 1.555873 -1.052535 0.249819 7 7 0 -1.849166 2.725821 -0.421508 8 7 0 -3.659140 3.572184 0.623322 9 7 0 8.633492 0.989723 -1.670648 10 6 0 -1.514221 -0.222256 -0.134415 11 6 0 -0.878663 -1.580666 0.289015 12 6 0 -1.367540 0.817612 1.004252 13 6 0 -2.998776 -0.433043 -0.467699 14 6 0 -0.819009 -2.561804 -0.886257 15 6 0 0.489603 -1.408134 0.897898 16 6 0 -3.943027 -0.806579 0.487193 17 6 0 -3.470925 -0.247105 -1.766970 18 6 0 2.659169 -0.984109 1.074751 19 6 0 -5.286095 -0.988973 0.207917 20 6 0 -4.810059 -0.419462 -2.100321 21 6 0 -3.204211 2.529806 1.300454 22 6 0 2.417776 -1.300106 2.383187 23 6 0 -5.695336 -0.787495 -1.100832 24 6 0 3.954248 -0.573955 0.498324 25 6 0 -2.799517 3.644623 -0.422064 26 6 0 5.152425 -0.726717 1.207234 27 6 0 3.990760 -0.016956 -0.785900 28 6 0 6.357908 -0.324175 0.655476 29 6 0 5.190833 0.387090 -1.349250 30 6 0 6.380022 0.235837 -0.627357 31 6 0 7.626257 0.652480 -1.204443 32 1 0 -1.530059 -1.997429 1.061951 33 1 0 -0.313440 1.081786 1.108027 34 1 0 -1.735750 0.429456 1.952756 35 1 0 -0.160523 -2.178933 -1.666703 36 1 0 -1.815216 -2.714708 -1.308021 37 1 0 -0.436374 -3.526959 -0.546311 38 1 0 -1.012985 1.183496 -1.365918 39 1 0 -2.758188 0.034089 -2.532328 40 1 0 -5.982964 -1.275814 0.984946 41 1 0 -5.163942 -0.272686 -3.113416 42 1 0 -3.613629 2.120729 2.212667 43 1 0 3.102710 -1.306914 3.218037 44 1 0 -2.867060 4.390555 -1.200727 45 1 0 5.152894 -1.174337 2.194779 46 1 0 3.064512 0.097374 -1.336238 47 1 0 7.280878 -0.447252 1.210407 48 1 0 5.210520 0.820011 -2.342925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599746 4.266359 6.292705 0.000000 5 N 5.073802 3.507199 6.083332 2.957228 0.000000 6 N 2.560109 5.326243 8.705819 3.094897 4.811201 7 N 5.960557 4.643836 6.400497 2.824446 1.353472 8 N 7.159377 4.714846 5.975918 4.773105 2.188169 9 N 9.347970 12.814197 15.748442 9.486933 11.059448 10 C 3.851028 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372565 2.392344 3.829927 12 C 3.663093 2.940864 6.368568 2.407124 1.449637 13 C 5.014887 2.369896 4.133600 2.419628 2.855129 14 C 3.920833 4.114540 6.398569 2.824125 5.019518 15 C 1.745011 4.151598 7.839118 3.014477 4.311980 16 C 5.234332 1.352219 3.588364 3.734407 3.369814 17 C 6.251446 3.613587 3.610516 2.746005 3.612746 18 C 2.534318 6.247248 9.963065 4.362967 5.656495 19 C 6.542717 2.333202 2.343813 4.864702 4.395329 20 C 7.400210 4.108172 2.353828 4.133955 4.586046 21 C 5.943051 3.577839 5.813139 4.189381 1.340465 22 C 1.715535 6.006709 10.147152 5.111153 5.868199 23 C 7.497850 3.587439 1.341132 4.989543 4.889722 24 C 3.981575 7.622240 11.115914 5.148986 6.607307 25 C 7.097832 5.189487 6.301248 4.032843 2.089274 26 C 4.705541 8.724333 12.422925 6.530721 7.789627 27 C 4.968964 8.021187 11.039776 4.836109 6.609993 28 C 6.079533 9.992577 13.521730 7.446646 8.795501 29 C 6.287212 9.382370 12.256664 6.008126 7.765827 30 C 6.759383 10.288695 13.447099 7.223084 8.785617 31 C 8.190406 11.681588 14.707691 8.451534 10.023899 32 H 2.775222 2.359730 6.080338 3.304500 4.075690 33 H 3.334331 3.904263 7.419158 2.568787 2.075252 34 H 3.346374 2.317424 6.386275 3.352882 2.059637 35 H 4.388034 4.965870 6.944841 2.534694 5.202586 36 H 4.787510 3.923955 5.467599 3.116682 5.151466 37 H 3.827469 4.628451 7.092634 3.850433 5.928581 38 H 5.212874 4.584345 6.350540 0.972470 2.488774 39 H 6.458635 4.491694 4.493296 2.328694 3.847241 40 H 6.949114 2.570430 2.608405 5.836232 5.085643 41 H 8.353039 5.191087 2.597651 4.752838 5.391552 42 H 5.823256 3.153851 5.825023 4.845584 2.128019 43 H 2.452410 6.815822 11.105896 6.150713 6.683699 44 H 8.043825 6.191520 6.756478 4.633567 3.130130 45 H 4.439175 8.714831 12.667198 7.041146 8.082037 46 H 4.898313 7.387745 10.111638 3.882487 5.892136 47 H 6.780116 10.858913 14.518251 8.493406 9.731973 48 H 7.108271 9.845886 12.367099 6.148660 8.026955 6 7 8 9 10 6 N 0.000000 7 N 5.130395 0.000000 8 N 6.980250 2.254774 0.000000 9 N 7.612601 10.698622 12.768719 0.000000 10 C 3.203511 2.980900 4.424094 10.334650 0.000000 11 C 2.491471 4.471303 5.864697 10.046307 1.558366 12 C 3.551473 2.430230 3.603360 10.354001 1.549000 13 C 4.652251 3.361868 4.203361 11.780535 1.536038 14 C 3.034572 5.407050 6.926108 10.128099 2.553835 15 C 1.297455 4.929529 6.487759 8.869615 2.547016 16 C 5.509515 4.205692 4.390067 12.886110 2.574282 17 C 5.475843 3.643989 4.509533 12.167823 2.548439 18 C 1.379295 6.027227 7.802859 6.864820 4.411314 19 C 6.842392 5.099838 4.860421 14.184468 3.864204 20 C 6.815353 4.634447 4.967502 13.524034 3.842684 21 C 6.049413 2.199937 1.323639 12.301647 3.533943 22 C 2.314179 6.502400 7.985314 7.766081 4.791731 23 C 7.380687 5.253369 5.111321 14.449861 4.328415 24 C 2.458250 6.739008 8.670049 5.389328 5.516176 25 C 6.440819 1.321879 1.355371 11.803438 4.085031 26 C 3.736039 7.974654 9.821669 4.831790 6.818994 27 C 2.841446 6.462225 8.566726 4.832302 5.547198 28 C 4.873869 8.821475 10.748203 3.509339 7.912315 29 C 4.224036 7.476093 9.610301 3.509753 6.841410 30 C 5.069689 8.600112 10.652707 2.595174 7.922873 31 C 6.470820 9.731155 11.799388 1.160001 9.244375 32 H 3.327966 4.961005 5.978793 10.940198 2.140744 33 H 2.964150 2.720438 4.198895 9.368944 2.164731 34 H 3.991376 3.305040 3.917085 10.998370 2.197746 35 H 2.808531 5.334663 7.110546 9.347465 2.830016 36 H 4.068652 5.512387 6.830457 11.091880 2.771329 37 H 3.275003 6.411615 7.883659 10.194460 3.500353 38 H 3.769546 1.992454 4.082283 9.653235 1.934936 39 H 5.247116 3.539393 4.825759 11.464123 2.713513 40 H 7.577885 5.922793 5.388322 15.027496 4.725740 41 H 7.554828 5.217772 5.568722 13.929983 4.711417 42 H 6.375432 3.227746 2.152861 12.897724 3.925033 43 H 3.356744 7.350532 8.732740 7.730675 5.807880 44 H 7.161959 2.101102 2.150413 12.002049 4.923944 45 H 4.090998 8.431195 10.131677 5.633759 7.126151 46 H 2.472622 5.647096 7.818035 5.649926 4.744612 47 H 5.836504 9.802513 11.669812 3.492125 8.900165 48 H 4.856459 7.560630 9.749048 3.492492 7.154438 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075419 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166830 3.088443 1.393901 3.837535 4.492078 17 C 3.567251 3.638340 1.394849 3.628518 4.912768 18 C 3.672808 4.411978 5.890261 4.293297 2.217677 19 C 4.447711 4.387821 2.448947 4.860645 5.831848 20 C 4.744807 4.797880 2.438521 4.689569 6.168728 21 C 4.829820 2.528380 3.456449 6.032859 5.414211 22 C 3.915454 4.551353 6.182102 4.770527 2.436309 23 C 5.075542 5.073220 2.792477 5.193532 6.529440 24 C 4.941083 5.523933 7.021225 5.352811 3.585983 25 C 5.612393 3.475187 4.082786 6.531280 6.171788 26 C 6.160063 6.703439 8.326688 6.588496 4.722492 27 C 5.226081 5.710738 7.009137 5.442445 4.126579 28 C 7.353980 7.817151 9.424484 7.674116 5.972498 29 C 6.587470 6.981159 8.277648 6.710331 5.511267 30 C 7.538430 7.938848 9.403975 7.727863 6.302862 31 C 8.919138 9.262504 10.705721 9.041868 7.719960 32 H 1.093361 2.820319 2.635197 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184318 2.624640 34 H 2.746493 1.088993 2.863170 4.224695 3.072729 35 H 2.167598 4.191678 3.541387 1.090545 2.755716 36 H 2.171107 4.245503 2.704247 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726278 38 H 3.224506 2.424311 2.713551 3.780870 3.754888 39 H 3.755000 3.880104 2.130443 3.634367 4.939090 40 H 5.160537 5.068032 3.424298 5.641064 6.474505 41 H 5.625919 5.705840 3.422496 5.392471 7.024418 42 H 4.988065 2.864140 3.752886 6.272109 5.569381 43 H 4.950297 5.421954 7.181673 5.813765 3.495943 44 H 6.467499 4.458298 4.880756 7.254564 7.021126 45 H 6.338511 6.921075 8.607441 6.861594 4.845910 46 H 4.583219 5.063567 6.148102 4.728154 3.726670 47 H 8.289252 8.742855 10.415735 8.629919 6.866030 48 H 7.054680 7.380682 8.513469 7.064968 6.144479 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796808 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512649 4.146259 6.839427 4.231983 4.779351 22 C 6.655688 7.280756 1.367527 8.011132 8.550963 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900708 7.769914 1.475711 9.254215 9.142751 25 C 4.684823 4.171943 7.311831 5.296240 4.834833 26 C 9.124259 9.134445 2.510006 10.489524 10.501686 27 C 8.073987 7.529423 2.484057 9.380433 8.907532 28 C 10.313598 10.123247 3.780472 11.671549 11.503346 29 C 9.392805 8.694984 3.763680 10.681027 10.061435 30 C 10.435238 9.928398 4.269681 11.759937 11.305615 31 C 11.782989 11.147785 5.704832 13.092668 12.514536 32 H 2.751525 3.851414 4.310059 3.981729 4.821654 33 H 4.138268 4.472277 3.620144 5.461276 5.724231 34 H 2.923650 4.159919 4.699402 4.202541 5.157467 35 H 4.563985 3.834158 4.110211 5.585847 4.990185 36 H 3.375105 3.006837 5.356556 4.162118 3.855512 37 H 4.556886 4.632056 4.321610 5.525398 5.585750 38 H 3.997445 2.872095 4.913257 5.045398 4.186477 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647521 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413927 4.632981 7.091042 4.060346 5.146443 43 H 7.572995 8.317822 2.212377 8.918181 9.575198 44 H 5.569290 4.710963 8.037663 6.064267 5.265052 45 H 9.262121 9.535485 2.740313 10.628004 10.875576 46 H 7.297098 6.558668 2.673345 8.561378 7.928417 47 H 11.252920 11.158230 4.654762 12.618528 12.536046 48 H 9.718168 8.765725 4.630847 10.952540 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888198 0.000000 23 C 4.793366 8.844419 0.000000 24 C 7.843486 2.537863 9.783525 0.000000 25 C 2.091330 7.716212 5.337617 8.016037 0.000000 26 C 8.969225 3.031492 11.090752 1.400543 9.219361 27 C 7.912425 3.763491 9.721799 1.400290 7.723173 28 C 9.999765 4.411583 12.189338 2.421708 10.038470 29 C 9.060294 4.946470 10.952170 2.422041 8.678531 30 C 10.041726 5.207867 12.127887 2.794154 9.794177 31 C 11.273770 6.619059 13.399593 4.229327 10.874824 32 H 4.832756 4.221057 4.846762 5.693994 5.970476 33 H 3.238880 3.841743 6.110488 4.618049 3.884570 34 H 2.644493 4.519783 5.146230 5.958044 4.136263 35 H 6.343522 4.880735 5.735020 4.918804 6.513617 36 H 6.019831 5.791747 4.337327 6.413456 6.495757 37 H 6.910561 4.656930 5.955571 5.393427 7.551918 38 H 3.704532 5.656341 5.087188 5.589046 3.184290 39 H 4.595406 7.261747 3.369127 7.389950 4.182210 40 H 4.722686 8.516344 2.161401 9.973845 6.026999 41 H 5.583615 9.420758 2.144272 9.812074 5.308407 42 H 1.080324 6.936068 4.875505 8.214198 3.150689 43 H 7.627240 1.079887 9.814685 2.942650 8.520818 44 H 3.135597 8.553220 5.900960 8.606008 1.080414 45 H 9.184862 2.744483 11.344373 2.162215 9.659767 46 H 7.222586 4.025586 8.807572 2.146609 6.914154 47 H 10.899912 5.074695 13.184829 3.404348 11.001035 48 H 9.327663 5.884764 11.093446 3.405004 8.707975 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803779 6.149494 8.073724 7.527962 8.391103 33 H 5.758144 4.829114 6.832892 6.067771 6.966320 34 H 7.024209 6.363368 8.231537 7.673500 8.518229 35 H 6.212557 4.762679 7.163978 5.943254 7.049119 36 H 7.669853 6.423382 8.738988 7.662087 8.736758 37 H 6.492376 5.654825 7.606864 6.901446 7.786427 38 H 6.948548 5.178318 7.790325 6.254751 7.489999 39 H 8.782993 6.971437 9.664039 8.044329 9.336836 40 H 11.151135 10.207635 12.381893 11.535488 12.558982 41 H 11.193819 9.449408 12.122714 10.524683 11.819567 42 H 9.271599 8.449132 10.384312 9.654601 10.558959 43 H 2.929384 4.299318 4.257794 5.300002 5.282794 44 H 9.813099 8.162594 10.524932 8.998858 10.153766 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280737 3.311171 0.000000 34 H 9.882551 2.593379 1.778221 0.000000 35 H 8.298465 3.058451 4.284250 4.731333 0.000000 36 H 10.024475 2.492503 4.744047 4.530425 1.775871 37 H 9.105320 2.474290 4.898211 4.856638 1.774414 38 H 8.657052 4.034873 2.572957 3.479161 3.481823 39 H 10.487249 4.307460 4.508508 4.617107 3.520601 40 H 13.918428 4.511655 6.141411 4.677973 6.461245 41 H 12.964925 5.797718 6.571342 6.157240 5.546256 42 H 11.839232 4.756537 3.631925 2.540548 6.742443 43 H 6.622691 5.156362 4.672057 5.294017 5.938838 44 H 11.139251 6.907506 4.774858 5.187931 7.120439 45 H 4.583611 6.828077 6.012648 7.077016 6.644747 46 H 4.597285 5.590133 4.284164 5.828403 3.961266 47 H 2.675854 8.947497 7.747394 9.089515 8.164002 48 H 2.675816 8.060183 6.518568 8.176557 6.188622 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980317 4.815872 0.000000 39 H 3.153412 4.692137 2.393195 0.000000 40 H 4.969732 6.178759 6.022911 4.948357 0.000000 41 H 4.520717 6.287306 4.733356 2.493877 4.298097 42 H 6.245877 7.042960 4.521949 5.253649 4.319439 43 H 6.830306 5.623525 6.644828 8.319562 9.356128 44 H 7.183499 8.308040 3.708114 4.556733 6.825963 45 H 7.949649 6.654947 7.500401 9.294679 11.201845 46 H 5.632082 5.100585 4.219778 5.944617 9.440888 47 H 9.706841 8.492740 8.836570 10.724859 13.291609 48 H 7.932605 7.349243 6.310205 8.009610 11.864286 41 42 43 44 45 41 H 0.000000 42 H 6.041446 0.000000 43 H 10.463960 7.607149 0.000000 44 H 5.538941 4.166622 9.360811 0.000000 45 H 11.637311 9.365346 2.295188 10.335239 0.000000 46 H 8.426313 7.828554 4.766016 7.323477 4.294959 47 H 13.175715 11.237853 4.714519 11.497765 2.454783 48 H 10.460262 10.015533 6.315930 8.905094 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8980343738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8559185113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1651 1491. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000003430 -0.000002310 2 9 0.000000386 -0.000002285 -0.000000348 3 9 -0.000000368 0.000002038 0.000000467 4 8 -0.000000315 0.000001522 0.000000546 5 7 0.000000208 -0.000000863 0.000003456 6 7 -0.000000212 -0.000000366 -0.000001539 7 7 -0.000000167 0.000000580 0.000004170 8 7 0.000000237 -0.000000831 0.000005640 9 7 -0.000000408 0.000001916 -0.000000560 10 6 0.000000044 0.000000199 0.000000272 11 6 0.000000079 -0.000000404 -0.000001720 12 6 0.000000333 -0.000001377 0.000001515 13 6 -0.000000057 0.000000637 0.000000196 14 6 -0.000000272 0.000001150 -0.000003121 15 6 0.000000396 -0.000001212 -0.000002023 16 6 0.000000122 -0.000000545 -0.000000036 17 6 -0.000000462 0.000002430 0.000000545 18 6 0.000000137 -0.000001528 -0.000001945 19 6 -0.000000089 -0.000000166 -0.000000067 20 6 -0.000000499 0.000002890 0.000000705 21 6 0.000000409 -0.000001727 0.000004192 22 6 0.000000542 -0.000003368 -0.000002043 23 6 -0.000000176 0.000001572 0.000000487 24 6 0.000000188 -0.000000803 -0.000001536 25 6 0.000000100 0.000000768 0.000005643 26 6 0.000000353 -0.000001742 -0.000002032 27 6 -0.000000178 0.000000898 -0.000000923 28 6 0.000000092 -0.000001044 -0.000001856 29 6 -0.000000172 0.000001573 -0.000000522 30 6 -0.000000144 0.000000618 -0.000001068 31 6 -0.000000253 0.000001360 -0.000000779 32 1 0.000000207 -0.000001397 -0.000002171 33 1 0.000000322 -0.000001536 0.000001647 34 1 0.000000462 -0.000002568 0.000001067 35 1 -0.000000451 0.000002184 -0.000002733 36 1 -0.000000380 0.000001753 -0.000003082 37 1 -0.000000226 0.000000705 -0.000004482 38 1 -0.000000312 0.000001861 0.000001935 39 1 -0.000000520 0.000003457 0.000000827 40 1 0.000000225 -0.000001179 -0.000000175 41 1 -0.000000725 0.000004265 0.000000966 42 1 0.000000577 -0.000002870 0.000003768 43 1 0.000000753 -0.000004418 -0.000002322 44 1 -0.000000153 0.000001675 0.000006620 45 1 0.000000474 -0.000003087 -0.000002629 46 1 -0.000000331 0.000001628 -0.000000477 47 1 0.000000271 -0.000001833 -0.000002160 48 1 -0.000000521 0.000002902 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000056 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 40 DE= 2.00D-11 DEPred=-2.88D-11 R=-6.94D-01 Trust test=-6.94D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00216 0.00314 0.00362 0.00545 0.00554 Eigenvalues --- 0.00774 0.00924 0.01214 0.01472 0.01511 Eigenvalues --- 0.01678 0.01824 0.01915 0.02078 0.02102 Eigenvalues --- 0.02151 0.02161 0.02162 0.02195 0.02199 Eigenvalues --- 0.02213 0.02214 0.02217 0.02243 0.02256 Eigenvalues --- 0.02264 0.02278 0.02288 0.02311 0.02469 Eigenvalues --- 0.02499 0.02526 0.02708 0.03293 0.03872 Eigenvalues --- 0.04939 0.05123 0.05328 0.05570 0.05612 Eigenvalues --- 0.05687 0.05970 0.06503 0.06592 0.07024 Eigenvalues --- 0.07635 0.08282 0.08411 0.09344 0.12433 Eigenvalues --- 0.14659 0.15334 0.15522 0.15953 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16037 0.16060 0.16167 0.16397 0.17161 Eigenvalues --- 0.17452 0.19318 0.20586 0.21967 0.22207 Eigenvalues --- 0.22774 0.22956 0.23261 0.23865 0.23958 Eigenvalues --- 0.24182 0.24713 0.24829 0.24933 0.25054 Eigenvalues --- 0.25228 0.25634 0.25829 0.26508 0.27230 Eigenvalues --- 0.28079 0.28940 0.29533 0.30577 0.31859 Eigenvalues --- 0.32498 0.32826 0.33358 0.34510 0.34524 Eigenvalues --- 0.34554 0.34645 0.34775 0.34852 0.35085 Eigenvalues --- 0.35444 0.35489 0.35534 0.35579 0.35650 Eigenvalues --- 0.35731 0.35780 0.36015 0.36076 0.36194 Eigenvalues --- 0.36441 0.40315 0.41502 0.42089 0.42680 Eigenvalues --- 0.43119 0.43541 0.44308 0.45725 0.46166 Eigenvalues --- 0.46531 0.46843 0.47463 0.47654 0.47838 Eigenvalues --- 0.47962 0.48958 0.49742 0.50033 0.51942 Eigenvalues --- 0.52597 0.53663 0.54876 0.56342 0.61080 Eigenvalues --- 0.64923 0.65603 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.98638883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62046 0.37954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 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0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00493 D121 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.177281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700903 2.596251 2 9 0 -3.549669 -1.000727 1.766280 3 9 0 -6.991795 -0.957074 -1.399271 4 8 0 -0.814825 0.236757 -1.265401 5 7 0 -2.119565 2.019196 0.700754 6 7 0 1.555875 -1.052531 0.249821 7 7 0 -1.849167 2.725828 -0.421495 8 7 0 -3.659153 3.572178 0.623323 9 7 0 8.633495 0.989705 -1.670661 10 6 0 -1.514222 -0.222252 -0.134410 11 6 0 -0.878662 -1.580662 0.289019 12 6 0 -1.367546 0.817613 1.004259 13 6 0 -2.998775 -0.433042 -0.467699 14 6 0 -0.819006 -2.561799 -0.886254 15 6 0 0.489605 -1.408127 0.897901 16 6 0 -3.943028 -0.806584 0.487189 17 6 0 -3.470921 -0.247099 -1.766970 18 6 0 2.659171 -0.984104 1.074752 19 6 0 -5.286094 -0.988980 0.207909 20 6 0 -4.810054 -0.419457 -2.100325 21 6 0 -3.204227 2.529798 1.300454 22 6 0 2.417779 -1.300099 2.383189 23 6 0 -5.695332 -0.787497 -1.100841 24 6 0 3.954250 -0.573954 0.498322 25 6 0 -2.799521 3.644627 -0.422054 26 6 0 5.152427 -0.726709 1.207235 27 6 0 3.990763 -0.016966 -0.785906 28 6 0 6.357910 -0.324172 0.655474 29 6 0 5.190837 0.387075 -1.349259 30 6 0 6.380025 0.235828 -0.627364 31 6 0 7.626260 0.652466 -1.204453 32 1 0 -1.530056 -1.997427 1.061955 33 1 0 -0.313448 1.081789 1.108039 34 1 0 -1.735760 0.429454 1.952761 35 1 0 -0.160522 -2.178926 -1.666700 36 1 0 -1.815213 -2.714705 -1.308017 37 1 0 -0.436369 -3.526953 -0.546308 38 1 0 -1.012984 1.183503 -1.365908 39 1 0 -2.758183 0.034100 -2.532325 40 1 0 -5.982965 -1.275826 0.984934 41 1 0 -5.163934 -0.272678 -3.113421 42 1 0 -3.613652 2.120715 2.212661 43 1 0 3.102713 -1.306907 3.218039 44 1 0 -2.867059 4.390563 -1.200714 45 1 0 5.152896 -1.174320 2.194784 46 1 0 3.064515 0.097358 -1.336246 47 1 0 7.280880 -0.447244 1.210407 48 1 0 5.210524 0.819986 -2.342939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599741 4.266360 6.292704 0.000000 5 N 5.073799 3.507203 6.083331 2.957228 0.000000 6 N 2.560109 5.326247 8.705819 3.094895 4.811205 7 N 5.960550 4.643843 6.400503 2.824450 1.353472 8 N 7.159376 4.714848 5.975911 4.773103 2.188169 9 N 9.347971 12.814206 15.748439 9.486934 11.059465 10 C 3.851026 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372565 2.392344 3.829927 12 C 3.663090 2.940866 6.368567 2.407125 1.449637 13 C 5.014888 2.369897 4.133600 2.419628 2.855129 14 C 3.920834 4.114535 6.398567 2.824126 5.019518 15 C 1.745011 4.151601 7.839120 3.014475 4.311981 16 C 5.234335 1.352219 3.588364 3.734406 3.369816 17 C 6.251446 3.613587 3.610516 2.746003 3.612744 18 C 2.534318 6.247254 9.963065 4.362965 5.656501 19 C 6.542721 2.333202 2.343813 4.864702 4.395330 20 C 7.400212 4.108172 2.353828 4.133953 4.586045 21 C 5.943051 3.577839 5.813129 4.189378 1.340465 22 C 1.715535 6.006716 10.147155 5.111150 5.868202 23 C 7.497853 3.587439 1.341132 4.989542 4.889722 24 C 3.981575 7.622247 11.115914 5.148985 6.607316 25 C 7.097827 5.189493 6.301251 4.032844 2.089274 26 C 4.705541 8.724339 12.422926 6.530719 7.789633 27 C 4.968964 8.021194 11.039774 4.836111 6.610010 28 C 6.079533 9.992584 13.521729 7.446645 8.795510 29 C 6.287212 9.382378 12.256662 6.008127 7.765845 30 C 6.759384 10.288703 13.447097 7.223084 8.785631 31 C 8.190407 11.681596 14.707689 8.451535 10.023914 32 H 2.775222 2.359729 6.080342 3.304500 4.075689 33 H 3.334324 3.904264 7.419157 2.568789 2.075252 34 H 3.346375 2.317425 6.386273 3.352882 2.059637 35 H 4.388035 4.965865 6.944835 2.534695 5.202587 36 H 4.787511 3.923947 5.467595 3.116684 5.151466 37 H 3.827472 4.628447 7.092633 3.850433 5.928582 38 H 5.212868 4.584346 6.350541 0.972470 2.488774 39 H 6.458634 4.491694 4.493297 2.328692 3.847237 40 H 6.949119 2.570430 2.608405 5.836231 5.085646 41 H 8.353040 5.191087 2.597650 4.752837 5.391549 42 H 5.823260 3.153847 5.825005 4.845580 2.128019 43 H 2.452410 6.815830 11.105901 6.150710 6.683701 44 H 8.043819 6.191528 6.756486 4.633569 3.130130 45 H 4.439175 8.714837 12.667200 7.041144 8.082039 46 H 4.898314 7.387752 10.111636 3.882490 5.892157 47 H 6.780117 10.858919 14.518251 8.493404 9.731980 48 H 7.108271 9.845895 12.367095 6.148664 8.026977 6 7 8 9 10 6 N 0.000000 7 N 5.130396 0.000000 8 N 6.980254 2.254773 0.000000 9 N 7.612601 10.698633 12.768741 0.000000 10 C 3.203512 2.980903 4.424092 10.334654 0.000000 11 C 2.491471 4.471305 5.864695 10.046306 1.558366 12 C 3.551479 2.430230 3.603360 10.354016 1.549000 13 C 4.652251 3.361874 4.203357 11.780537 1.536038 14 C 3.034571 5.407054 6.926105 10.128093 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509516 4.205699 4.390066 12.886114 2.574282 17 C 5.475841 3.643993 4.509524 12.167820 2.548439 18 C 1.379295 6.027227 7.802866 6.864821 4.411315 19 C 6.842392 5.099845 4.860419 14.184470 3.864204 20 C 6.815351 4.634452 4.967493 13.524029 3.842684 21 C 6.049419 2.199937 1.323639 12.301670 3.533940 22 C 2.314179 6.502397 7.985319 7.766082 4.791731 23 C 7.380686 5.253376 5.111314 14.449860 4.328415 24 C 2.458250 6.739011 8.670060 5.389328 5.516179 25 C 6.440821 1.321879 1.355371 11.803453 4.085032 26 C 3.736039 7.974653 9.821677 4.831790 6.818995 27 C 2.841445 6.462237 8.566745 4.832302 5.547202 28 C 4.873869 8.821477 10.748215 3.509340 7.912317 29 C 4.224035 7.476106 9.610322 3.509752 6.841414 30 C 5.069689 8.600120 10.652725 2.595174 7.922876 31 C 6.470819 9.731165 11.799408 1.160001 9.244378 32 H 3.327966 4.961007 5.978792 10.940198 2.140744 33 H 2.964157 2.720436 4.198897 9.368962 2.164732 34 H 3.991384 3.305040 3.917086 10.998388 2.197745 35 H 2.808529 5.334667 7.110543 9.347458 2.830015 36 H 4.068651 5.512393 6.830453 11.091874 2.771330 37 H 3.275000 6.411618 7.883656 10.194450 3.500353 38 H 3.769544 1.992457 4.082281 9.653238 1.934936 39 H 5.247113 3.539394 4.825749 11.464117 2.713513 40 H 7.577886 5.922801 5.388322 15.027500 4.725740 41 H 7.554826 5.217776 5.568710 13.929976 4.711417 42 H 6.375440 3.227746 2.152861 12.897751 3.925028 43 H 3.356744 7.350528 8.732746 7.730677 5.807880 44 H 7.161960 2.101102 2.150413 12.002060 4.923946 45 H 4.090999 8.431189 10.131680 5.633759 7.126151 46 H 2.472620 5.647114 7.818056 5.649926 4.744617 47 H 5.836504 9.802512 11.669822 3.492125 8.900167 48 H 4.856458 7.560649 9.749074 3.492492 7.154443 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837530 4.492079 17 C 3.567252 3.638339 1.394849 3.628519 4.912768 18 C 3.672808 4.411984 5.890261 4.293295 2.217677 19 C 4.447711 4.387821 2.448947 4.860641 5.831850 20 C 4.744808 4.797879 2.438521 4.689569 6.168728 21 C 4.829817 2.528380 3.456443 6.032854 5.414213 22 C 3.915454 4.551356 6.182104 4.770526 2.436309 23 C 5.075543 5.073219 2.792477 5.193529 6.529441 24 C 4.941083 5.523943 7.021226 5.352808 3.585983 25 C 5.612394 3.475188 4.082789 6.531282 6.171787 26 C 6.160064 6.703446 8.326689 6.588495 4.722492 27 C 5.226080 5.710753 7.009139 5.442438 4.126578 28 C 7.353980 7.817160 9.424485 7.674114 5.972498 29 C 6.587469 6.981175 8.277650 6.710323 5.511267 30 C 7.538429 7.938861 9.403976 7.727858 6.302862 31 C 8.919137 9.262518 10.705723 9.041862 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072732 35 H 2.167598 4.191679 3.541383 1.090545 2.755717 36 H 2.171108 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424311 2.713552 3.780871 3.754884 39 H 3.755002 3.880101 2.130443 3.634371 4.939089 40 H 5.160537 5.068033 3.424298 5.641059 6.474507 41 H 5.625921 5.705838 3.422496 5.392472 7.024419 42 H 4.988062 2.864141 3.752876 6.272102 5.569384 43 H 4.950297 5.421957 7.181675 5.813764 3.495943 44 H 6.467500 4.458298 4.880761 7.254568 7.021125 45 H 6.338512 6.921077 8.607441 6.861597 4.845911 46 H 4.583217 5.063586 6.148104 4.728144 3.726669 47 H 8.289253 8.742862 10.415736 8.629918 6.866031 48 H 7.054678 7.380701 8.513471 7.064958 6.144478 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796807 0.000000 19 C 1.383869 2.783054 7.992414 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512645 4.146248 6.839436 4.231977 4.779340 22 C 6.655692 7.280756 1.367527 8.011136 8.550964 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900712 7.769913 1.475711 9.254218 9.142749 25 C 4.684828 4.171943 7.311833 5.296246 4.834834 26 C 9.124262 9.134443 2.510006 10.489527 10.501685 27 C 8.073990 7.529421 2.484057 9.380436 8.907529 28 C 10.313601 10.123244 3.780472 11.671551 11.503343 29 C 9.392809 8.694981 3.763680 10.681029 10.061431 30 C 10.435242 9.928396 4.269682 11.759939 11.305612 31 C 11.782992 11.147783 5.704832 13.092670 12.514532 32 H 2.751526 3.851418 4.310059 3.981731 4.821658 33 H 4.138268 4.472277 3.620150 5.461276 5.724230 34 H 2.923649 4.159917 4.699412 4.202540 5.157465 35 H 4.563980 3.834155 4.110210 5.585841 4.990181 36 H 3.375098 3.006839 5.356555 4.162111 3.855513 37 H 4.556883 4.632058 4.321607 5.525395 5.585751 38 H 3.997446 2.872094 4.913254 5.045400 4.186477 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647525 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413916 4.632967 7.091054 4.060333 5.146426 43 H 7.573000 8.317822 2.212377 8.918186 9.575199 44 H 5.569297 4.710967 8.037662 6.064276 5.265057 45 H 9.262124 9.535483 2.740313 10.628007 10.875575 46 H 7.297102 6.558665 2.673345 8.561380 7.928414 47 H 11.252923 11.158228 4.654762 12.618531 12.536044 48 H 9.718172 8.765722 4.630847 10.952542 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888205 0.000000 23 C 4.793357 8.844421 0.000000 24 C 7.843499 2.537863 9.783525 0.000000 25 C 2.091330 7.716212 5.337621 8.016043 0.000000 26 C 8.969236 3.031492 11.090752 1.400543 9.219363 27 C 7.912445 3.763492 9.721798 1.400290 7.723187 28 C 9.999780 4.411583 12.189337 2.421708 10.038474 29 C 9.060316 4.946471 10.952169 2.422041 8.678547 30 C 10.041745 5.207868 12.127886 2.794154 9.794188 31 C 11.273791 6.619060 13.399591 4.229327 10.874837 32 H 4.832752 4.221057 4.846766 5.693994 5.970477 33 H 3.238882 3.841744 6.110488 4.618060 3.884570 34 H 2.644493 4.519791 5.146228 5.958056 4.136263 35 H 6.343518 4.880734 5.735015 4.918801 6.513618 36 H 6.019825 5.791747 4.337323 6.413453 6.495760 37 H 6.910558 4.656930 5.955570 5.393421 7.551920 38 H 3.704530 5.656336 5.087189 5.589045 3.184290 39 H 4.595395 7.261745 3.369127 7.389946 4.182207 40 H 4.722681 8.516349 2.161401 9.973849 6.027006 41 H 5.583602 9.420758 2.144272 9.812071 5.308407 42 H 1.080324 6.936080 4.875488 8.214215 3.150689 43 H 7.627249 1.079887 9.814688 2.942650 8.520817 44 H 3.135597 8.553216 5.900967 8.606010 1.080414 45 H 9.184869 2.744482 11.344374 2.162215 9.659763 46 H 7.222609 4.025587 8.807571 2.146609 6.914173 47 H 10.899924 5.074695 13.184829 3.404348 11.001037 48 H 9.327689 5.884765 11.093444 3.405004 8.707997 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803779 6.149493 8.073724 7.527961 8.391102 33 H 5.758150 4.829133 6.832902 6.067791 6.966337 34 H 7.024219 6.363385 8.231549 7.673518 8.518245 35 H 6.212557 4.762671 7.163976 5.943245 7.049114 36 H 7.669852 6.423376 8.738986 7.662080 8.736753 37 H 6.492374 5.654813 7.606859 6.901434 7.786419 38 H 6.948545 5.178322 7.790324 6.254756 7.490001 39 H 8.782989 6.971432 9.664034 8.044324 9.336831 40 H 11.151139 10.207638 12.381897 11.535491 12.558986 41 H 11.193816 9.449402 12.122710 10.524677 11.819562 42 H 9.271616 8.449155 10.384332 9.654626 10.558982 43 H 2.929384 4.299320 4.257794 5.300004 5.282795 44 H 9.813097 8.162605 10.524933 8.998871 10.153773 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280755 3.311167 0.000000 34 H 9.882568 2.593377 1.778220 0.000000 35 H 8.298459 3.058451 4.284253 4.731334 0.000000 36 H 10.024469 2.492503 4.744048 4.530422 1.775871 37 H 9.105311 2.474291 4.898212 4.856637 1.774414 38 H 8.657055 4.034873 2.572958 3.479161 3.481824 39 H 10.487243 4.307464 4.508507 4.617104 3.520601 40 H 13.918432 4.511656 6.141411 4.677972 6.461238 41 H 12.964918 5.797723 6.571341 6.157237 5.546253 42 H 11.839258 4.756531 3.631928 2.540549 6.742437 43 H 6.622692 5.156361 4.672057 5.294025 5.938837 44 H 11.139261 6.907508 4.774857 5.187931 7.120441 45 H 4.583611 6.828078 6.012649 7.077022 6.644750 46 H 4.597285 5.590132 4.284188 5.828422 3.961253 47 H 2.675854 8.947497 7.747402 9.089526 8.164002 48 H 2.675816 8.060182 6.518593 8.176577 6.188610 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153419 4.692141 2.393193 0.000000 40 H 4.969724 6.178754 6.022913 4.948357 0.000000 41 H 4.520720 6.287309 4.733355 2.493877 4.298097 42 H 6.245866 7.042954 4.521946 5.253634 4.319427 43 H 6.830306 5.623524 6.644823 8.319560 9.356135 44 H 7.183504 8.308043 3.708115 4.556732 6.825973 45 H 7.949651 6.654949 7.500396 9.294676 11.201850 46 H 5.632073 5.100570 4.219786 5.944612 9.440890 47 H 9.706840 8.492737 8.836567 10.724855 13.291613 48 H 7.932596 7.349228 6.310212 8.009605 11.864289 41 42 43 44 45 41 H 0.000000 42 H 6.041428 0.000000 43 H 10.463961 7.607164 0.000000 44 H 5.538944 4.166622 9.360808 0.000000 45 H 11.637310 9.365358 2.295186 10.335232 0.000000 46 H 8.426307 7.828578 4.766018 7.323494 4.294959 47 H 13.175711 11.237871 4.714519 11.497763 2.454782 48 H 10.460255 10.015561 6.315933 8.905114 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8977888648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8556729980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2284 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3440 2643. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000596 -0.000003573 -0.000002349 2 9 0.000000394 -0.000002276 -0.000000399 3 9 -0.000000338 0.000002031 0.000000480 4 8 -0.000000240 0.000001739 0.000000635 5 7 0.000000219 -0.000000897 0.000003189 6 7 0.000000136 -0.000000407 -0.000001692 7 7 0.000000002 0.000000528 0.000004059 8 7 0.000000332 -0.000000687 0.000005810 9 7 -0.000000267 0.000001994 -0.000000602 10 6 -0.000000037 0.000000179 0.000000150 11 6 0.000000012 -0.000000369 -0.000001800 12 6 0.000000253 -0.000001349 0.000001515 13 6 -0.000000132 0.000000690 0.000000257 14 6 -0.000000269 0.000001149 -0.000003105 15 6 0.000000085 -0.000001252 -0.000001783 16 6 0.000000085 -0.000000582 0.000000019 17 6 -0.000000432 0.000002407 0.000000559 18 6 0.000000287 -0.000001551 -0.000001733 19 6 0.000000029 -0.000000144 0.000000045 20 6 -0.000000485 0.000002895 0.000000682 21 6 0.000000363 -0.000001595 0.000004305 22 6 0.000000517 -0.000003237 -0.000002223 23 6 -0.000000285 0.000001613 0.000000369 24 6 0.000000077 -0.000000829 -0.000001572 25 6 -0.000000024 0.000000469 0.000005641 26 6 0.000000258 -0.000001803 -0.000002059 27 6 -0.000000158 0.000000901 -0.000000830 28 6 0.000000174 -0.000001047 -0.000001885 29 6 -0.000000204 0.000001620 -0.000000525 30 6 -0.000000025 0.000000668 -0.000001114 31 6 -0.000000541 0.000001236 -0.000000666 32 1 0.000000194 -0.000001403 -0.000002175 33 1 0.000000299 -0.000001484 0.000001623 34 1 0.000000473 -0.000002595 0.000001112 35 1 -0.000000439 0.000002192 -0.000002742 36 1 -0.000000373 0.000001762 -0.000003064 37 1 -0.000000221 0.000000709 -0.000004466 38 1 -0.000000269 0.000001807 0.000001942 39 1 -0.000000596 0.000003383 0.000000804 40 1 0.000000197 -0.000001161 -0.000000180 41 1 -0.000000722 0.000004247 0.000000963 42 1 0.000000602 -0.000002849 0.000003811 43 1 0.000000704 -0.000004394 -0.000002356 44 1 -0.000000153 0.000001625 0.000006623 45 1 0.000000490 -0.000003111 -0.000002646 46 1 -0.000000301 0.000001661 -0.000000471 47 1 0.000000262 -0.000001858 -0.000002169 48 1 -0.000000528 0.000002943 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006623 RMS 0.000001827 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 0.000000058 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= 1.18D-11 DEPred=-9.18D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00142 0.00314 0.00373 0.00453 0.00643 Eigenvalues --- 0.00754 0.00930 0.01193 0.01469 0.01517 Eigenvalues --- 0.01716 0.01851 0.01914 0.02088 0.02102 Eigenvalues --- 0.02150 0.02162 0.02166 0.02196 0.02204 Eigenvalues --- 0.02213 0.02217 0.02222 0.02243 0.02255 Eigenvalues --- 0.02265 0.02276 0.02288 0.02312 0.02469 Eigenvalues --- 0.02509 0.02527 0.02707 0.03379 0.03894 Eigenvalues --- 0.04949 0.05097 0.05352 0.05579 0.05612 Eigenvalues --- 0.05689 0.06016 0.06475 0.06581 0.07011 Eigenvalues --- 0.07657 0.08351 0.08435 0.09352 0.12385 Eigenvalues --- 0.14753 0.15329 0.15648 0.15949 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16034 0.16060 0.16173 0.16403 0.17138 Eigenvalues --- 0.17472 0.19353 0.20718 0.21958 0.22288 Eigenvalues --- 0.22772 0.23091 0.23387 0.23880 0.24087 Eigenvalues --- 0.24185 0.24759 0.24806 0.24921 0.25039 Eigenvalues --- 0.25231 0.25686 0.25870 0.26495 0.27365 Eigenvalues --- 0.28065 0.28927 0.29537 0.30614 0.31910 Eigenvalues --- 0.32512 0.32778 0.33602 0.34515 0.34532 Eigenvalues --- 0.34562 0.34605 0.34709 0.34864 0.35111 Eigenvalues --- 0.35461 0.35490 0.35539 0.35584 0.35657 Eigenvalues --- 0.35740 0.35781 0.36020 0.36071 0.36191 Eigenvalues --- 0.36389 0.40348 0.41559 0.42101 0.42673 Eigenvalues --- 0.43170 0.43526 0.44458 0.45835 0.46389 Eigenvalues --- 0.46524 0.46830 0.47467 0.47660 0.47866 Eigenvalues --- 0.47955 0.49084 0.49814 0.50168 0.51917 Eigenvalues --- 0.52587 0.53673 0.54886 0.56386 0.61054 Eigenvalues --- 0.64751 0.65477 1.28719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.44843729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60403 0.39597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 -0.00000 0.00000 -0.00000 0.00045 D82 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 -0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D86 -3.12335 0.00000 0.00000 -0.00000 0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92621 -0.00000 0.00000 -0.00001 -0.00001 -2.92622 D90 0.21701 0.00000 0.00000 -0.00001 -0.00001 0.21700 D91 0.23004 0.00000 0.00000 -0.00001 -0.00001 0.23003 D92 -2.90993 0.00000 0.00000 -0.00001 -0.00001 -2.90994 D93 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 0.00000 0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02399 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 -0.00000 0.00000 0.00000 -0.01139 D113 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.792205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763379 -1.700927 2.596240 2 9 0 -3.549663 -1.000707 1.766286 3 9 0 -6.991805 -0.957058 -1.399248 4 8 0 -0.814827 0.236744 -1.265416 5 7 0 -2.119549 2.019192 0.700744 6 7 0 1.555872 -1.052540 0.249816 7 7 0 -1.849168 2.725814 -0.421515 8 7 0 -3.659125 3.572188 0.623335 9 7 0 8.633488 0.989743 -1.670636 10 6 0 -1.514220 -0.222260 -0.134420 11 6 0 -0.878665 -1.580672 0.289008 12 6 0 -1.367532 0.817608 1.004245 13 6 0 -2.998777 -0.433043 -0.467700 14 6 0 -0.819011 -2.561809 -0.886266 15 6 0 0.489601 -1.408142 0.897892 16 6 0 -3.943027 -0.806572 0.487196 17 6 0 -3.470927 -0.247109 -1.766971 18 6 0 2.659167 -0.984115 1.074748 19 6 0 -5.286096 -0.988962 0.207923 20 6 0 -4.810063 -0.419462 -2.100318 21 6 0 -3.204193 2.529809 1.300464 22 6 0 2.417773 -1.300118 2.383183 23 6 0 -5.695339 -0.787487 -1.100826 24 6 0 3.954245 -0.573957 0.498324 25 6 0 -2.799515 3.644621 -0.422061 26 6 0 5.152420 -0.726701 1.207242 27 6 0 3.990761 -0.016971 -0.785905 28 6 0 6.357902 -0.324153 0.655487 29 6 0 5.190833 0.387080 -1.349253 30 6 0 6.380018 0.235845 -0.627351 31 6 0 7.626253 0.652494 -1.204433 32 1 0 -1.530061 -1.997435 1.061943 33 1 0 -0.313431 1.081780 1.108015 34 1 0 -1.735738 0.429453 1.952752 35 1 0 -0.160523 -2.178938 -1.666710 36 1 0 -1.815218 -2.714709 -1.308031 37 1 0 -0.436380 -3.526965 -0.546320 38 1 0 -1.012990 1.183489 -1.365928 39 1 0 -2.758191 0.034080 -2.532331 40 1 0 -5.982965 -1.275797 0.984954 41 1 0 -5.163947 -0.272689 -3.113414 42 1 0 -3.613602 2.120736 2.212683 43 1 0 3.102705 -1.306928 3.218035 44 1 0 -2.867063 4.390552 -1.200725 45 1 0 5.152887 -1.174309 2.194793 46 1 0 3.064514 0.097345 -1.336250 47 1 0 7.280870 -0.447216 1.210425 48 1 0 5.210521 0.819990 -2.342933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447635 0.000000 3 F 8.755578 4.676628 0.000000 4 O 4.599749 4.266359 6.292704 0.000000 5 N 5.073802 3.507192 6.083331 2.957230 0.000000 6 N 2.560109 5.326242 8.705820 3.094898 4.811195 7 N 5.960561 4.643825 6.400486 2.824447 1.353472 8 N 7.159374 4.714836 5.975924 4.773112 2.188169 9 N 9.347970 12.814190 15.748443 9.486932 11.059430 10 C 3.851029 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106918 6.372565 2.392344 3.829927 12 C 3.663092 2.940862 6.368569 2.407124 1.449637 13 C 5.014885 2.369896 4.133600 2.419628 2.855129 14 C 3.920832 4.114550 6.398574 2.824122 5.019519 15 C 1.745011 4.151598 7.839118 3.014480 4.311978 16 C 5.234329 1.352219 3.588364 3.734406 3.369810 17 C 6.251444 3.613587 3.610516 2.746004 3.612750 18 C 2.534318 6.247244 9.963064 4.362969 5.656488 19 C 6.542713 2.333202 2.343813 4.864702 4.395325 20 C 7.400207 4.108172 2.353828 4.133954 4.586050 21 C 5.943046 3.577832 5.813149 4.189386 1.340465 22 C 1.715535 6.006704 10.147149 5.111157 5.868194 23 C 7.497847 3.587439 1.341132 4.989542 4.889722 24 C 3.981575 7.622235 11.115914 5.148987 6.607296 25 C 7.097834 5.189475 6.301242 4.032848 2.089274 26 C 4.705541 8.724325 12.422925 6.530721 7.789609 27 C 4.968965 8.021184 11.039778 4.836112 6.609990 28 C 6.079533 9.992569 13.521730 7.446645 8.795481 29 C 6.287213 9.382366 12.256666 6.008127 7.765820 30 C 6.759384 10.288689 13.447100 7.223083 8.785602 31 C 8.190406 11.681581 14.707692 8.451532 10.023882 32 H 2.775221 2.359736 6.080336 3.304499 4.075691 33 H 3.334336 3.904263 7.419158 2.568785 2.075252 34 H 3.346368 2.317423 6.386279 3.352882 2.059637 35 H 4.388033 4.965878 6.944849 2.534693 5.202587 36 H 4.787510 3.923968 5.467605 3.116676 5.151467 37 H 3.827469 4.628461 7.092637 3.850431 5.928582 38 H 5.212880 4.584341 6.350534 0.972470 2.488777 39 H 6.458634 4.491694 4.493296 2.328693 3.847248 40 H 6.949110 2.570431 2.608404 5.836231 5.085638 41 H 8.353036 5.191088 2.597651 4.752837 5.391556 42 H 5.823245 3.153849 5.825042 4.845590 2.128019 43 H 2.452410 6.815816 11.105892 6.150717 6.683694 44 H 8.043829 6.191508 6.756467 4.633571 3.130130 45 H 4.439175 8.714823 12.667197 7.041146 8.082015 46 H 4.898315 7.387745 10.111641 3.882491 5.892143 47 H 6.780116 10.858903 14.518250 8.493404 9.731948 48 H 7.108272 9.845884 12.367101 6.148662 8.026953 6 7 8 9 10 6 N 0.000000 7 N 5.130395 0.000000 8 N 6.980245 2.254773 0.000000 9 N 7.612601 10.698613 12.768698 0.000000 10 C 3.203509 2.980899 4.424098 10.334645 0.000000 11 C 2.491471 4.471302 5.864699 10.046307 1.558366 12 C 3.551465 2.430230 3.603360 10.353985 1.549000 13 C 4.652250 3.361861 4.203367 11.780533 1.536038 14 C 3.034574 5.407048 6.926114 10.128104 2.553835 15 C 1.297455 4.929531 6.487758 8.869615 2.547016 16 C 5.509514 4.205681 4.390065 12.886106 2.574283 17 C 5.475843 3.643985 4.509547 12.167824 2.548439 18 C 1.379295 6.027227 7.802851 6.864820 4.411312 19 C 6.842391 5.099826 4.860421 14.184465 3.864204 20 C 6.815353 4.634440 4.967516 13.524035 3.842684 21 C 6.049405 2.199937 1.323639 12.301622 3.533948 22 C 2.314179 6.502403 7.985306 7.766081 4.791730 23 C 7.380687 5.253359 5.111327 14.449862 4.328415 24 C 2.458250 6.739006 8.670037 5.389328 5.516174 25 C 6.440818 1.321879 1.355371 11.803426 4.085032 26 C 3.736040 7.974645 9.821646 4.831790 6.818989 27 C 2.841444 6.462230 8.566724 4.832301 5.547197 28 C 4.873870 8.821465 10.748178 3.509339 7.912310 29 C 4.224035 7.476095 9.610295 3.509752 6.841407 30 C 5.069689 8.600106 10.652690 2.595174 7.922869 31 C 6.470820 9.731147 11.799368 1.160001 9.244370 32 H 3.327966 4.961004 5.978795 10.940199 2.140744 33 H 2.964139 2.720441 4.198894 9.368923 2.164731 34 H 3.991364 3.305040 3.917084 10.998350 2.197746 35 H 2.808532 5.334663 7.110553 9.347469 2.830017 36 H 4.068653 5.512382 6.830464 11.091884 2.771329 37 H 3.275008 6.411614 7.883663 10.194471 3.500353 38 H 3.769550 1.992456 4.082289 9.653233 1.934935 39 H 5.247116 3.539393 4.825777 11.464125 2.713513 40 H 7.577885 5.922780 5.388317 15.027492 4.725740 41 H 7.554829 5.217767 5.568740 13.929987 4.711417 42 H 6.375421 3.227746 2.152861 12.897694 3.925038 43 H 3.356744 7.350536 8.732731 7.730676 5.807879 44 H 7.161961 2.101102 2.150413 12.002041 4.923944 45 H 4.091001 8.431181 10.131647 5.633759 7.126146 46 H 2.472618 5.647111 7.818045 5.649926 4.744613 47 H 5.836506 9.802497 11.669780 3.492125 8.900159 48 H 4.856457 7.560637 9.749049 3.492492 7.154437 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910928 3.075421 0.000000 15 C 1.507534 2.900727 3.870974 2.495322 0.000000 16 C 3.166833 3.088443 1.393901 3.837542 4.492077 17 C 3.567249 3.638342 1.394849 3.628517 4.912767 18 C 3.672808 4.411970 5.890259 4.293299 2.217677 19 C 4.447712 4.387820 2.448947 4.860652 5.831848 20 C 4.744806 4.797882 2.438521 4.689570 6.168727 21 C 4.829822 2.528380 3.456457 6.032864 5.414207 22 C 3.915454 4.551347 6.182100 4.770528 2.436309 23 C 5.075542 5.073221 2.792477 5.193536 6.529439 24 C 4.941083 5.523922 7.021223 5.352814 3.585983 25 C 5.612394 3.475188 4.082785 6.531283 6.171789 26 C 6.160065 6.703422 8.326685 6.588505 4.722493 27 C 5.226079 5.710731 7.009137 5.442442 4.126578 28 C 7.353981 7.817133 9.424481 7.674125 5.972499 29 C 6.587469 6.981150 8.277647 6.710330 5.511267 30 C 7.538430 7.938834 9.403972 7.727867 6.302862 31 C 8.919138 9.262488 10.705719 9.041873 7.719960 32 H 1.093361 2.820321 2.635196 2.149332 2.110264 33 H 2.842342 1.091642 3.462462 4.184316 2.624638 34 H 2.746492 1.088993 2.863172 4.224696 3.072722 35 H 2.167598 4.191677 3.541392 1.090545 2.755716 36 H 2.171107 4.245504 2.704249 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726279 38 H 3.224506 2.424313 2.713547 3.780867 3.754892 39 H 3.754997 3.880106 2.130443 3.634362 4.939089 40 H 5.160540 5.068031 3.424298 5.641073 6.474505 41 H 5.625917 5.705842 3.422496 5.392469 7.024418 42 H 4.988068 2.864140 3.752899 6.272116 5.569375 43 H 4.950297 5.421949 7.181671 5.813766 3.495943 44 H 6.467500 4.458298 4.880753 7.254566 7.021129 45 H 6.338515 6.921055 8.607437 6.861607 4.845912 46 H 4.583215 5.063568 6.148104 4.728144 3.726668 47 H 8.289255 8.742834 10.415731 8.629931 6.866032 48 H 7.054677 7.380676 8.513469 7.064963 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630664 6.796808 0.000000 19 C 1.383869 2.783054 7.992409 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512652 4.146273 6.839415 4.231987 4.779366 22 C 6.655685 7.280755 1.367527 8.011128 8.550962 23 C 2.364904 2.384065 8.635366 1.385964 1.384970 24 C 7.900705 7.769915 1.475711 9.254213 9.142751 25 C 4.684815 4.171947 7.311829 5.296230 4.834834 26 C 9.124254 9.134444 2.510006 10.489520 10.501687 27 C 8.073986 7.529425 2.484057 9.380433 8.907535 28 C 10.313593 10.123246 3.780472 11.671545 11.503346 29 C 9.392803 8.694985 3.763681 10.681026 10.061438 30 C 10.435235 9.928399 4.269682 11.759934 11.305617 31 C 11.782985 11.147786 5.704832 13.092665 12.514537 32 H 2.751526 3.851410 4.310059 3.981729 4.821650 33 H 4.138268 4.472278 3.620134 5.461276 5.724231 34 H 2.923652 4.159923 4.699388 4.202543 5.157471 35 H 4.563993 3.834161 4.110212 5.585856 4.990189 36 H 3.375114 3.006833 5.356558 4.162128 3.855512 37 H 4.556892 4.632053 4.321615 5.525403 5.585748 38 H 3.997441 2.872090 4.913262 5.045392 4.186471 39 H 3.350832 1.082975 6.587527 3.865994 2.145346 40 H 2.151576 3.865440 8.647519 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413936 4.633000 7.091024 4.060360 5.146465 43 H 7.572991 8.317821 2.212377 8.918176 9.575196 44 H 5.569280 4.710965 8.037664 6.064254 5.265050 45 H 9.262116 9.535484 2.740313 10.628000 10.875576 46 H 7.297099 6.558670 2.673345 8.561379 7.928420 47 H 11.252914 11.158229 4.654762 12.618524 12.536046 48 H 9.718168 8.765727 4.630847 10.952540 10.099862 21 22 23 24 25 21 C 0.000000 22 C 6.888187 0.000000 23 C 4.793377 8.844416 0.000000 24 C 7.843470 2.537863 9.783524 0.000000 25 C 2.091330 7.716212 5.337612 8.016033 0.000000 26 C 8.969199 3.031491 11.090751 1.400543 9.219347 27 C 7.912419 3.763493 9.721800 1.400290 7.723178 28 C 9.999737 4.411582 12.189336 2.421708 10.038454 29 C 9.060284 4.946471 10.952171 2.422041 8.678532 30 C 10.041705 5.207868 12.127887 2.794154 9.794168 31 C 11.273747 6.619059 13.399593 4.229327 10.874813 32 H 4.832758 4.221057 4.846760 5.693994 5.970476 33 H 3.238878 3.841740 6.110488 4.618035 3.884572 34 H 2.644492 4.519772 5.146234 5.958028 4.136262 35 H 6.343528 4.880734 5.735028 4.918806 6.513622 36 H 6.019839 5.791748 4.337332 6.413458 6.495757 37 H 6.910565 4.656933 5.955574 5.393434 7.551920 38 H 3.704538 5.656348 5.087182 5.589049 3.184294 39 H 4.595422 7.261747 3.369127 7.389951 4.182220 40 H 4.722686 8.516339 2.161401 9.973843 6.026986 41 H 5.583632 9.420757 2.144272 9.812076 5.308412 42 H 1.080324 6.936050 4.875524 8.214177 3.150689 43 H 7.627227 1.079887 9.814681 2.942651 8.520818 44 H 3.135597 8.553223 5.900950 8.606008 1.080414 45 H 9.184830 2.744480 11.344371 2.162215 9.659747 46 H 7.222591 4.025588 8.807575 2.146609 6.914170 47 H 10.899877 5.074694 13.184827 3.404348 11.001014 48 H 9.327659 5.884766 11.093448 3.405004 8.707983 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149492 8.073725 7.527961 8.391103 33 H 5.758123 4.829105 6.832870 6.067759 6.966302 34 H 7.024186 6.363358 8.231514 7.673488 8.518211 35 H 6.212565 4.762675 7.163986 5.943252 7.049123 36 H 7.669861 6.423379 8.738996 7.662085 8.736761 37 H 6.492391 5.654824 7.606879 6.901447 7.786436 38 H 6.948548 5.178325 7.790324 6.254755 7.490000 39 H 8.782993 6.971439 9.664040 8.044332 9.336838 40 H 11.151131 10.207634 12.381889 11.535486 12.558979 41 H 11.193821 9.449410 12.122717 10.524687 11.819571 42 H 9.271567 8.449121 10.384278 9.654586 10.558932 43 H 2.929382 4.299321 4.257793 5.300005 5.282795 44 H 9.813088 8.162603 10.524921 8.998864 10.153761 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280717 3.311175 0.000000 34 H 9.882532 2.593382 1.778220 0.000000 35 H 8.298469 3.058451 4.284245 4.731332 0.000000 36 H 10.024478 2.492504 4.744045 4.530428 1.775871 37 H 9.105330 2.474289 4.898210 4.856637 1.774414 38 H 8.657052 4.034873 2.572960 3.479163 3.481822 39 H 10.487251 4.307454 4.508508 4.617110 3.520600 40 H 13.918424 4.511656 6.141411 4.677975 6.461255 41 H 12.964929 5.797713 6.571343 6.157244 5.546259 42 H 11.839204 4.756541 3.631921 2.540547 6.742450 43 H 6.622691 5.156361 4.672055 5.294005 5.938837 44 H 11.139245 6.907505 4.774860 5.187931 7.120443 45 H 4.583611 6.828081 6.012625 7.076990 6.644758 46 H 4.597285 5.590130 4.284163 5.828400 3.961254 47 H 2.675854 8.947499 7.747369 9.089489 8.164013 48 H 2.675816 8.060181 6.518560 8.176548 6.188616 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980310 4.815870 0.000000 39 H 3.153402 4.692130 2.393192 0.000000 40 H 4.969745 6.178767 6.022905 4.948357 0.000000 41 H 4.520714 6.287302 4.733350 2.493877 4.298097 42 H 6.245890 7.042965 4.521955 5.253668 4.319448 43 H 6.830307 5.623527 6.644835 8.319562 9.356122 44 H 7.183497 8.308041 3.708118 4.556741 6.825947 45 H 7.949661 6.654968 7.500399 9.294680 11.201840 46 H 5.632071 5.100575 4.219790 5.944620 9.440889 47 H 9.706852 8.492759 8.836567 10.724860 13.291603 48 H 7.932599 7.349240 6.310211 8.009613 11.864286 41 42 43 44 45 41 H 0.000000 42 H 6.041470 0.000000 43 H 10.463959 7.607128 0.000000 44 H 5.538941 4.166622 9.360815 0.000000 45 H 11.637313 9.365307 2.295181 10.335223 0.000000 46 H 8.426316 7.828555 4.766020 7.323497 4.294959 47 H 13.175717 11.237812 4.714516 11.497748 2.454782 48 H 10.460267 10.015524 6.315934 8.905107 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627143 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8982774265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8561615702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3366 3148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000003468 -0.000002328 2 9 0.000000372 -0.000002319 -0.000000371 3 9 -0.000000454 0.000002005 0.000000417 4 8 -0.000000290 0.000001685 0.000000574 5 7 0.000000071 -0.000000874 0.000003414 6 7 -0.000000141 -0.000000471 -0.000001501 7 7 0.000000112 0.000000711 0.000004454 8 7 0.000000169 -0.000000845 0.000005601 9 7 -0.000000495 0.000001836 -0.000000547 10 6 -0.000000086 0.000000191 0.000000280 11 6 0.000000077 -0.000000416 -0.000001705 12 6 0.000000307 -0.000001277 0.000001441 13 6 -0.000000184 0.000000618 0.000000303 14 6 -0.000000288 0.000001170 -0.000003073 15 6 0.000000323 -0.000001147 -0.000002023 16 6 0.000000285 -0.000000492 -0.000000183 17 6 -0.000000441 0.000002476 0.000000600 18 6 0.000000242 -0.000001486 -0.000001886 19 6 -0.000000107 -0.000000214 -0.000000075 20 6 -0.000000455 0.000002923 0.000000652 21 6 0.000000507 -0.000001959 0.000004139 22 6 0.000000553 -0.000003294 -0.000002121 23 6 -0.000000126 0.000001554 0.000000602 24 6 0.000000123 -0.000000802 -0.000001581 25 6 0.000000069 0.000000733 0.000005497 26 6 0.000000279 -0.000001742 -0.000002059 27 6 -0.000000207 0.000000900 -0.000000813 28 6 0.000000105 -0.000001164 -0.000001723 29 6 -0.000000406 0.000001609 -0.000000591 30 6 -0.000000258 0.000000535 -0.000000985 31 6 0.000000157 0.000001537 -0.000000954 32 1 0.000000210 -0.000001405 -0.000002175 33 1 0.000000285 -0.000001505 0.000001642 34 1 0.000000460 -0.000002580 0.000001059 35 1 -0.000000453 0.000002185 -0.000002740 36 1 -0.000000377 0.000001749 -0.000003080 37 1 -0.000000215 0.000000694 -0.000004486 38 1 -0.000000228 0.000001835 0.000001928 39 1 -0.000000578 0.000003455 0.000000839 40 1 0.000000232 -0.000001205 -0.000000171 41 1 -0.000000742 0.000004276 0.000000961 42 1 0.000000507 -0.000002899 0.000003747 43 1 0.000000757 -0.000004420 -0.000002330 44 1 -0.000000143 0.000001692 0.000006641 45 1 0.000000489 -0.000003122 -0.000002636 46 1 -0.000000296 0.000001675 -0.000000450 47 1 0.000000301 -0.000001877 -0.000002184 48 1 -0.000000501 0.000002942 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 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 0.000000469 RMS 0.000000121 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= 2.32D-11 DEPred=-1.79D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00166 0.00302 0.00324 0.00526 0.00646 Eigenvalues --- 0.00747 0.00932 0.01200 0.01475 0.01517 Eigenvalues --- 0.01690 0.01825 0.01954 0.02091 0.02102 Eigenvalues --- 0.02151 0.02162 0.02169 0.02195 0.02200 Eigenvalues --- 0.02212 0.02215 0.02217 0.02244 0.02255 Eigenvalues --- 0.02265 0.02278 0.02288 0.02311 0.02471 Eigenvalues --- 0.02516 0.02586 0.02707 0.03392 0.03868 Eigenvalues --- 0.04945 0.05153 0.05362 0.05583 0.05612 Eigenvalues --- 0.05689 0.05974 0.06493 0.06582 0.07118 Eigenvalues --- 0.07642 0.08287 0.08373 0.09353 0.12488 Eigenvalues --- 0.14638 0.15221 0.15474 0.15944 0.15977 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16033 0.16064 0.16163 0.16391 0.17091 Eigenvalues --- 0.17420 0.19306 0.20644 0.21962 0.22197 Eigenvalues --- 0.22764 0.22937 0.23192 0.23794 0.23958 Eigenvalues --- 0.24162 0.24696 0.24812 0.24971 0.25187 Eigenvalues --- 0.25297 0.25697 0.25851 0.26451 0.27272 Eigenvalues --- 0.28074 0.28957 0.29555 0.30463 0.31846 Eigenvalues --- 0.32447 0.32941 0.33580 0.34508 0.34518 Eigenvalues --- 0.34557 0.34652 0.34797 0.34858 0.35085 Eigenvalues --- 0.35441 0.35489 0.35539 0.35578 0.35651 Eigenvalues --- 0.35731 0.35766 0.36009 0.36069 0.36179 Eigenvalues --- 0.36487 0.40431 0.41482 0.42115 0.42652 Eigenvalues --- 0.43145 0.43520 0.44149 0.45723 0.46107 Eigenvalues --- 0.46556 0.46851 0.47440 0.47676 0.47846 Eigenvalues --- 0.47951 0.48967 0.49767 0.50030 0.51885 Eigenvalues --- 0.52581 0.53641 0.54899 0.56350 0.61078 Eigenvalues --- 0.64964 0.65685 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.31695464D-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: 0.40052 0.59948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 0.00000 -0.00000 2.09753 A4 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 0.00000 -0.00000 1.92106 A15 1.94513 0.00000 -0.00000 0.00000 0.00000 1.94514 A16 1.96075 0.00000 -0.00000 0.00000 -0.00000 1.96075 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 0.00000 1.90051 A25 1.94869 -0.00000 -0.00000 0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 -0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 0.00000 0.00000 1.90015 A34 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.197592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700910 2.596252 2 9 0 -3.549667 -1.000716 1.766283 3 9 0 -6.991796 -0.957076 -1.399264 4 8 0 -0.814823 0.236750 -1.265404 5 7 0 -2.119559 2.019198 0.700746 6 7 0 1.555873 -1.052530 0.249823 7 7 0 -1.849163 2.725825 -0.421507 8 7 0 -3.659148 3.572180 0.623310 9 7 0 8.633491 0.989718 -1.670655 10 6 0 -1.514221 -0.222254 -0.134411 11 6 0 -0.878663 -1.580663 0.289023 12 6 0 -1.367542 0.817615 1.004254 13 6 0 -2.998775 -0.433043 -0.467698 14 6 0 -0.819009 -2.561805 -0.886247 15 6 0 0.489604 -1.408129 0.897904 16 6 0 -3.943028 -0.806579 0.487193 17 6 0 -3.470921 -0.247106 -1.766970 18 6 0 2.659170 -0.984106 1.074753 19 6 0 -5.286094 -0.988976 0.207914 20 6 0 -4.810055 -0.419465 -2.100323 21 6 0 -3.204220 2.529803 1.300445 22 6 0 2.417779 -1.300104 2.383189 23 6 0 -5.695333 -0.787499 -1.100836 24 6 0 3.954248 -0.573953 0.498324 25 6 0 -2.799518 3.644623 -0.422070 26 6 0 5.152429 -0.726737 1.207224 27 6 0 3.990757 -0.016935 -0.785891 28 6 0 6.357911 -0.324195 0.655464 29 6 0 5.190829 0.387110 -1.349243 30 6 0 6.380021 0.235836 -0.627360 31 6 0 7.626256 0.652477 -1.204448 32 1 0 -1.530058 -1.997424 1.061960 33 1 0 -0.313442 1.081790 1.108031 34 1 0 -1.735754 0.429460 1.952758 35 1 0 -0.160523 -2.178936 -1.666694 36 1 0 -1.815216 -2.714709 -1.308011 37 1 0 -0.436375 -3.526958 -0.546297 38 1 0 -1.012984 1.183496 -1.365916 39 1 0 -2.758184 0.034089 -2.532327 40 1 0 -5.982965 -1.275817 0.984941 41 1 0 -5.163936 -0.272690 -3.113420 42 1 0 -3.613642 2.120724 2.212655 43 1 0 3.102714 -1.306912 3.218039 44 1 0 -2.867058 4.390555 -1.200733 45 1 0 5.152901 -1.174373 2.194762 46 1 0 3.064505 0.097410 -1.336221 47 1 0 7.280885 -0.447290 1.210386 48 1 0 5.210513 0.820045 -2.342912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599745 4.266360 6.292705 0.000000 5 N 5.073806 3.507202 6.083334 2.957228 0.000000 6 N 2.560110 5.326244 8.705817 3.094892 4.811200 7 N 5.960559 4.643840 6.400504 2.824449 1.353472 8 N 7.159383 4.714844 5.975911 4.773103 2.188169 9 N 9.347970 12.814200 15.748437 9.486930 11.059450 10 C 3.851030 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106912 6.372564 2.392344 3.829926 12 C 3.663096 2.940866 6.368569 2.407124 1.449637 13 C 5.014890 2.369896 4.133600 2.419629 2.855130 14 C 3.920830 4.114537 6.398566 2.824126 5.019518 15 C 1.745011 4.151600 7.839119 3.014475 4.311980 16 C 5.234337 1.352219 3.588364 3.734407 3.369816 17 C 6.251448 3.613587 3.610516 2.746005 3.612746 18 C 2.534318 6.247252 9.963064 4.362964 5.656498 19 C 6.542722 2.333202 2.343813 4.864703 4.395331 20 C 7.400213 4.108172 2.353828 4.133955 4.586048 21 C 5.943058 3.577836 5.813131 4.189378 1.340465 22 C 1.715535 6.006715 10.147154 5.111152 5.868204 23 C 7.497854 3.587439 1.341131 4.989543 4.889724 24 C 3.981575 7.622244 11.115913 5.148982 6.607309 25 C 7.097835 5.189488 6.301249 4.032843 2.089274 26 C 4.705542 8.724340 12.422925 6.530720 7.789640 27 C 4.968963 8.021186 11.039772 4.836103 6.609983 28 C 6.079533 9.992583 13.521728 7.446644 8.795512 29 C 6.287211 9.382369 12.256660 6.008119 7.765818 30 C 6.759383 10.288698 13.447095 7.223080 8.785619 31 C 8.190405 11.681590 14.707687 8.451530 10.023901 32 H 2.775222 2.359729 6.080340 3.304499 4.075688 33 H 3.334333 3.904264 7.419159 2.568787 2.075252 34 H 3.346380 2.317426 6.386276 3.352882 2.059638 35 H 4.388031 4.965867 6.944837 2.534696 5.202588 36 H 4.787508 3.923949 5.467594 3.116683 5.151466 37 H 3.827465 4.628447 7.092630 3.850434 5.928581 38 H 5.212874 4.584345 6.350540 0.972470 2.488774 39 H 6.458636 4.491694 4.493296 2.328694 3.847240 40 H 6.949120 2.570431 2.608404 5.836232 5.085647 41 H 8.353041 5.191087 2.597651 4.752838 5.391553 42 H 5.823264 3.153844 5.825010 4.845580 2.128019 43 H 2.452410 6.815830 11.105900 6.150712 6.683705 44 H 8.043827 6.191523 6.756482 4.633567 3.130130 45 H 4.439176 8.714840 12.667198 7.041147 8.082057 46 H 4.898312 7.387740 10.111633 3.882476 5.892115 47 H 6.780117 10.858921 14.518250 8.493406 9.731990 48 H 7.108270 9.845883 12.367093 6.148653 8.026940 6 7 8 9 10 6 N 0.000000 7 N 5.130392 0.000000 8 N 6.980249 2.254773 0.000000 9 N 7.612601 10.698620 12.768726 0.000000 10 C 3.203509 2.980903 4.424091 10.334649 0.000000 11 C 2.491470 4.471304 5.864694 10.046306 1.558366 12 C 3.551473 2.430230 3.603360 10.354004 1.549000 13 C 4.652249 3.361872 4.203355 11.780533 1.536038 14 C 3.034572 5.407054 6.926104 10.128098 2.553835 15 C 1.297455 4.929528 6.487759 8.869615 2.547015 16 C 5.509514 4.205697 4.390062 12.886110 2.574283 17 C 5.475840 3.643994 4.509524 12.167818 2.548439 18 C 1.379295 6.027226 7.802864 6.864820 4.411314 19 C 6.842391 5.099844 4.860416 14.184467 3.864204 20 C 6.815350 4.634452 4.967493 13.524028 3.842684 21 C 6.049413 2.199936 1.323639 12.301654 3.533939 22 C 2.314179 6.502401 7.985322 7.766081 4.791732 23 C 7.380685 5.253375 5.111313 14.449858 4.328415 24 C 2.458250 6.739006 8.670054 5.389327 5.516176 25 C 6.440817 1.321879 1.355371 11.803439 4.085030 26 C 3.736037 7.974663 9.821687 4.831790 6.818997 27 C 2.841447 6.462211 8.566717 4.832301 5.547194 28 C 4.873868 8.821483 10.748221 3.509339 7.912317 29 C 4.224037 7.476080 9.610293 3.509752 6.841406 30 C 5.069688 8.600110 10.652712 2.595174 7.922872 31 C 6.470819 9.731153 11.799394 1.160002 9.244374 32 H 3.327966 4.961006 5.978789 10.940198 2.140743 33 H 2.964149 2.720437 4.198898 9.368948 2.164731 34 H 3.991377 3.305040 3.917086 10.998375 2.197746 35 H 2.808530 5.334668 7.110543 9.347463 2.830016 36 H 4.068652 5.512391 6.830451 11.091878 2.771329 37 H 3.275004 6.411618 7.883655 10.194460 3.500353 38 H 3.769542 1.992457 4.082281 9.653232 1.934935 39 H 5.247112 3.539396 4.825750 11.464116 2.713513 40 H 7.577885 5.922800 5.388318 15.027496 4.725740 41 H 7.554825 5.217777 5.568712 13.929976 4.711417 42 H 6.375433 3.227746 2.152861 12.897734 3.925027 43 H 3.356744 7.350534 8.732751 7.730674 5.807882 44 H 7.161956 2.101102 2.150413 12.002048 4.923944 45 H 4.090995 8.431210 10.131704 5.633759 7.126155 46 H 2.472625 5.647070 7.818011 5.649926 4.744604 47 H 5.836502 9.802526 11.669838 3.492124 8.900169 48 H 4.856460 7.560609 9.749030 3.492492 7.154432 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075418 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837532 4.492079 17 C 3.567251 3.638340 1.394849 3.628518 4.912768 18 C 3.672807 4.411981 5.890260 4.293295 2.217676 19 C 4.447710 4.387822 2.448947 4.860641 5.831849 20 C 4.744807 4.797881 2.438521 4.689568 6.168728 21 C 4.829816 2.528380 3.456442 6.032854 5.414211 22 C 3.915454 4.551357 6.182104 4.770524 2.436309 23 C 5.075542 5.073221 2.792477 5.193529 6.529440 24 C 4.941083 5.523936 7.021224 5.352810 3.585983 25 C 5.612392 3.475188 4.082786 6.531280 6.171787 26 C 6.160061 6.703450 8.326689 6.588488 4.722490 27 C 5.226082 5.710731 7.009133 5.442452 4.126580 28 C 7.353978 7.817161 9.424485 7.674109 5.972497 29 C 6.587471 6.981154 8.277644 6.710337 5.511268 30 C 7.538429 7.938851 9.403973 7.727862 6.302862 31 C 8.919137 9.262506 10.705719 9.041866 7.719960 32 H 1.093361 2.820317 2.635198 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184319 2.624639 34 H 2.746492 1.088993 2.863170 4.224694 3.072730 35 H 2.167598 4.191679 3.541386 1.090545 2.755716 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163664 4.706017 4.018008 1.092473 2.726278 38 H 3.224506 2.424311 2.713551 3.780871 3.754886 39 H 3.755001 3.880103 2.130443 3.634369 4.939089 40 H 5.160536 5.068034 3.424298 5.641060 6.474506 41 H 5.625919 5.705840 3.422496 5.392470 7.024418 42 H 4.988060 2.864140 3.752876 6.272101 5.569381 43 H 4.950297 5.421960 7.181676 5.813762 3.495943 44 H 6.467498 4.458298 4.880757 7.254565 7.021125 45 H 6.338507 6.921091 8.607443 6.861581 4.845908 46 H 4.583222 5.063552 6.148096 4.728169 3.726672 47 H 8.289250 8.742869 10.415737 8.629908 6.866029 48 H 7.054682 7.380672 8.513463 7.064978 6.144479 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630668 6.796806 0.000000 19 C 1.383868 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512644 4.146250 6.839432 4.231977 4.779342 22 C 6.655692 7.280757 1.367527 8.011135 8.550965 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900709 7.769912 1.475711 9.254216 9.142748 25 C 4.684824 4.171941 7.311832 5.296242 4.834832 26 C 9.124262 9.134443 2.510006 10.489526 10.501684 27 C 8.073984 7.529418 2.484057 9.380430 8.907528 28 C 10.313600 10.123244 3.780472 11.671551 11.503343 29 C 9.392802 8.694978 3.763680 10.681024 10.061429 30 C 10.435238 9.928394 4.269681 11.759936 11.305611 31 C 11.782988 11.147781 5.704831 13.092666 12.514530 32 H 2.751525 3.851416 4.310059 3.981729 4.821656 33 H 4.138269 4.472278 3.620146 5.461277 5.724231 34 H 2.923651 4.159919 4.699406 4.202542 5.157468 35 H 4.563982 3.834157 4.110209 5.585843 4.990183 36 H 3.375100 3.006837 5.356555 4.162113 3.855511 37 H 4.556883 4.632057 4.321608 5.525393 5.585749 38 H 3.997446 2.872094 4.913255 5.045399 4.186476 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647524 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413916 4.632970 7.091049 4.060335 5.146430 43 H 7.573001 8.317823 2.212376 8.918186 9.575200 44 H 5.569292 4.710964 8.037663 6.064270 5.265054 45 H 9.262126 9.535484 2.740313 10.628008 10.875575 46 H 7.297092 6.558661 2.673345 8.561372 7.928411 47 H 11.252925 11.158228 4.654763 12.618531 12.536044 48 H 9.718164 8.765718 4.630847 10.952535 10.099852 21 22 23 24 25 21 C 0.000000 22 C 6.888207 0.000000 23 C 4.793359 8.844421 0.000000 24 C 7.843492 2.537863 9.783523 0.000000 25 C 2.091330 7.716216 5.337618 8.016038 0.000000 26 C 8.969243 3.031494 11.090752 1.400543 9.219374 27 C 7.912418 3.763489 9.721795 1.400290 7.723160 28 C 9.999783 4.411584 12.189337 2.421708 10.038481 29 C 9.060288 4.946468 10.952166 2.422041 8.678519 30 C 10.041732 5.207867 12.127884 2.794154 9.794177 31 C 11.273776 6.619059 13.399589 4.229326 10.874825 32 H 4.832750 4.221057 4.846764 5.693994 5.970474 33 H 3.238882 3.841747 6.110489 4.618052 3.884571 34 H 2.644493 4.519790 5.146231 5.958048 4.136263 35 H 6.343519 4.880731 5.735017 4.918802 6.513618 36 H 6.019824 5.791745 4.337323 6.413454 6.495756 37 H 6.910556 4.656927 5.955568 5.393426 7.551918 38 H 3.704530 5.656341 5.087188 5.589044 3.184289 39 H 4.595397 7.261746 3.369127 7.389946 4.182206 40 H 4.722681 8.516349 2.161401 9.973847 6.027001 41 H 5.583606 9.420759 2.144272 9.812071 5.308406 42 H 1.080324 6.936079 4.875492 8.214206 3.150689 43 H 7.627252 1.079887 9.814688 2.942649 8.520824 44 H 3.135597 8.553222 5.900963 8.606007 1.080414 45 H 9.184889 2.744486 11.344374 2.162215 9.659787 46 H 7.222566 4.025583 8.807567 2.146609 6.914127 47 H 10.899936 5.074697 13.184829 3.404348 11.001054 48 H 9.327649 5.884762 11.093440 3.405004 8.707954 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453947 2.454116 1.435173 32 H 6.803777 6.149495 8.073722 7.527963 8.391103 33 H 5.758156 4.829106 6.832903 6.067766 6.966324 34 H 7.024221 6.363363 8.231548 7.673497 8.518233 35 H 6.212547 4.762687 7.163969 5.943259 7.049117 36 H 7.669845 6.423388 8.738981 7.662092 8.736756 37 H 6.492365 5.654835 7.606855 6.901455 7.786426 38 H 6.948550 5.178309 7.790327 6.254742 7.489996 39 H 8.782989 6.971430 9.664035 8.044322 9.336830 40 H 11.151139 10.207633 12.381897 11.535485 12.558982 41 H 11.193816 9.449402 12.122710 10.524676 11.819561 42 H 9.271620 8.449127 10.384332 9.654598 10.558968 43 H 2.929387 4.299315 4.257796 5.300000 5.282793 44 H 9.813109 8.162579 10.524942 8.998843 10.153764 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280741 3.311168 0.000000 34 H 9.882556 2.593376 1.778220 0.000000 35 H 8.298463 3.058451 4.284252 4.731334 0.000000 36 H 10.024473 2.492503 4.744047 4.530423 1.775871 37 H 9.105320 2.474290 4.898211 4.856636 1.774414 38 H 8.657050 4.034872 2.572958 3.479162 3.481825 39 H 10.487242 4.307462 4.508508 4.617106 3.520603 40 H 13.918428 4.511655 6.141413 4.677975 6.461240 41 H 12.964918 5.797721 6.571343 6.157240 5.546254 42 H 11.839242 4.756529 3.631928 2.540548 6.742437 43 H 6.622689 5.156362 4.672061 5.294025 5.938834 44 H 11.139249 6.907505 4.774859 5.187931 7.120440 45 H 4.583611 6.828074 6.012667 7.077034 6.644731 46 H 4.597285 5.590136 4.284145 5.828390 3.961284 47 H 2.675854 8.947495 7.747410 9.089531 8.163990 48 H 2.675816 8.060185 6.518558 8.176549 6.188633 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980318 4.815873 0.000000 39 H 3.153416 4.692139 2.393193 0.000000 40 H 4.969726 6.178754 6.022912 4.948357 0.000000 41 H 4.520718 6.287306 4.733355 2.493877 4.298097 42 H 6.245866 7.042952 4.521946 5.253638 4.319429 43 H 6.830304 5.623520 6.644828 8.319562 9.356135 44 H 7.183500 8.308040 3.708114 4.556731 6.825967 45 H 7.949635 6.654928 7.500407 9.294676 11.201851 46 H 5.632095 5.100607 4.219760 5.944610 9.440883 47 H 9.706831 8.492725 8.836574 10.724855 13.291614 48 H 7.932614 7.349258 6.310192 8.009602 11.864282 41 42 43 44 45 41 H 0.000000 42 H 6.041433 0.000000 43 H 10.463961 7.607164 0.000000 44 H 5.538941 4.166622 9.360815 0.000000 45 H 11.637308 9.365376 2.295196 10.335258 0.000000 46 H 8.426307 7.828536 4.766012 7.323448 4.294959 47 H 13.175710 11.237881 4.714523 11.497782 2.454783 48 H 10.460255 10.015521 6.315927 8.905069 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8980608150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8559449361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2471 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2445 949. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000003453 -0.000002363 2 9 0.000000397 -0.000002290 -0.000000329 3 9 -0.000000409 0.000002035 0.000000439 4 8 -0.000000419 0.000001706 0.000000565 5 7 -0.000000007 -0.000000835 0.000003347 6 7 -0.000000070 -0.000000489 -0.000001512 7 7 -0.000000013 0.000000519 0.000003942 8 7 0.000000378 -0.000000922 0.000005682 9 7 -0.000000499 0.000001897 -0.000000513 10 6 0.000000035 0.000000099 0.000000261 11 6 0.000000026 -0.000000320 -0.000001806 12 6 0.000000330 -0.000001402 0.000001411 13 6 -0.000000099 0.000000694 0.000000233 14 6 -0.000000285 0.000001149 -0.000003129 15 6 0.000000299 -0.000001263 -0.000001920 16 6 0.000000294 -0.000000536 0.000000021 17 6 -0.000000471 0.000002466 0.000000509 18 6 0.000000281 -0.000001412 -0.000001710 19 6 -0.000000221 -0.000000151 -0.000000156 20 6 -0.000000448 0.000002882 0.000000680 21 6 0.000000383 -0.000001598 0.000004309 22 6 0.000000584 -0.000003384 -0.000002208 23 6 -0.000000132 0.000001581 0.000000545 24 6 0.000000141 -0.000000878 -0.000001570 25 6 0.000000095 0.000000659 0.000005779 26 6 0.000000259 -0.000001728 -0.000002129 27 6 -0.000000188 0.000000909 -0.000000851 28 6 -0.000000000 -0.000001082 -0.000001815 29 6 -0.000000226 0.000001531 -0.000000500 30 6 -0.000000141 0.000000636 -0.000001074 31 6 -0.000000049 0.000001420 -0.000000882 32 1 0.000000187 -0.000001453 -0.000002124 33 1 0.000000313 -0.000001466 0.000001642 34 1 0.000000418 -0.000002574 0.000001113 35 1 -0.000000456 0.000002190 -0.000002709 36 1 -0.000000402 0.000001743 -0.000003087 37 1 -0.000000206 0.000000699 -0.000004498 38 1 -0.000000233 0.000001864 0.000001921 39 1 -0.000000550 0.000003416 0.000000816 40 1 0.000000249 -0.000001169 -0.000000158 41 1 -0.000000723 0.000004261 0.000000982 42 1 0.000000541 -0.000002847 0.000003791 43 1 0.000000742 -0.000004394 -0.000002358 44 1 -0.000000164 0.000001641 0.000006634 45 1 0.000000473 -0.000003084 -0.000002569 46 1 -0.000000303 0.000001627 -0.000000487 47 1 0.000000293 -0.000001818 -0.000002137 48 1 -0.000000512 0.000002924 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000057 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= -1.27D-11 DEPred=-4.20D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00167 0.00317 0.00367 0.00494 0.00590 Eigenvalues --- 0.00754 0.00926 0.01183 0.01481 0.01521 Eigenvalues --- 0.01709 0.01842 0.01927 0.02078 0.02102 Eigenvalues --- 0.02150 0.02158 0.02163 0.02196 0.02204 Eigenvalues --- 0.02214 0.02216 0.02219 0.02245 0.02257 Eigenvalues --- 0.02262 0.02278 0.02288 0.02314 0.02467 Eigenvalues --- 0.02512 0.02574 0.02709 0.03342 0.03892 Eigenvalues --- 0.04946 0.05144 0.05329 0.05569 0.05611 Eigenvalues --- 0.05688 0.05993 0.06493 0.06569 0.06967 Eigenvalues --- 0.07675 0.08329 0.08466 0.09349 0.12409 Eigenvalues --- 0.14776 0.15292 0.15661 0.15945 0.15989 Eigenvalues --- 0.16000 0.16002 0.16006 0.16006 0.16007 Eigenvalues --- 0.16035 0.16065 0.16161 0.16406 0.17097 Eigenvalues --- 0.17443 0.19388 0.20319 0.21980 0.22258 Eigenvalues --- 0.22821 0.23078 0.23356 0.23920 0.23996 Eigenvalues --- 0.24201 0.24742 0.24854 0.24962 0.25120 Eigenvalues --- 0.25303 0.25699 0.25852 0.26513 0.27248 Eigenvalues --- 0.28149 0.28883 0.29539 0.30541 0.31882 Eigenvalues --- 0.32631 0.32758 0.33430 0.34513 0.34531 Eigenvalues --- 0.34578 0.34617 0.34700 0.34866 0.35107 Eigenvalues --- 0.35455 0.35490 0.35546 0.35585 0.35659 Eigenvalues --- 0.35743 0.35778 0.36016 0.36070 0.36233 Eigenvalues --- 0.36338 0.40349 0.41486 0.42104 0.42670 Eigenvalues --- 0.43160 0.43512 0.44468 0.45908 0.46326 Eigenvalues --- 0.46540 0.46831 0.47464 0.47689 0.47858 Eigenvalues --- 0.47958 0.49073 0.49852 0.50104 0.51946 Eigenvalues --- 0.52579 0.53673 0.54873 0.56405 0.61033 Eigenvalues --- 0.64857 0.65171 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.87556390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67233873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 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D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-4.751108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700892 2.596245 2 9 0 -3.549674 -1.000750 1.766267 3 9 0 -6.991790 -0.957070 -1.399294 4 8 0 -0.814824 0.236781 -1.265390 5 7 0 -2.119578 2.019190 0.700784 6 7 0 1.555878 -1.052530 0.249816 7 7 0 -1.849185 2.725836 -0.421458 8 7 0 -3.659170 3.572171 0.623375 9 7 0 8.633507 0.989663 -1.670680 10 6 0 -1.514223 -0.222245 -0.134407 11 6 0 -0.878659 -1.580657 0.289008 12 6 0 -1.367555 0.817607 1.004275 13 6 0 -2.998775 -0.433036 -0.467703 14 6 0 -0.818998 -2.561782 -0.886276 15 6 0 0.489606 -1.408124 0.897893 16 6 0 -3.943030 -0.806593 0.487178 17 6 0 -3.470917 -0.247078 -1.766974 18 6 0 2.659173 -0.984099 1.074749 19 6 0 -5.286094 -0.988990 0.207890 20 6 0 -4.810048 -0.419437 -2.100335 21 6 0 -3.204238 2.529785 1.300493 22 6 0 2.417776 -1.300087 2.383186 23 6 0 -5.695329 -0.787492 -1.100858 24 6 0 3.954254 -0.573955 0.498318 25 6 0 -2.799541 3.644633 -0.422004 26 6 0 5.152419 -0.726619 1.207271 27 6 0 3.990783 -0.017069 -0.785954 28 6 0 6.357903 -0.324091 0.655507 29 6 0 5.190858 0.386960 -1.349311 30 6 0 6.380033 0.235806 -0.627376 31 6 0 7.626270 0.652433 -1.204469 32 1 0 -1.530052 -1.997432 1.061939 33 1 0 -0.313457 1.081787 1.108060 34 1 0 -1.735768 0.429435 1.952772 35 1 0 -0.160514 -2.178898 -1.666716 36 1 0 -1.815204 -2.714686 -1.308042 37 1 0 -0.436358 -3.526938 -0.546339 38 1 0 -1.012990 1.183527 -1.365888 39 1 0 -2.758178 0.034133 -2.532323 40 1 0 -5.982967 -1.275848 0.984910 41 1 0 -5.163926 -0.272646 -3.113430 42 1 0 -3.613659 2.120691 2.212697 43 1 0 3.102706 -1.306896 3.218039 44 1 0 -2.867084 4.390578 -1.200655 45 1 0 5.152878 -1.174145 2.194859 46 1 0 3.064544 0.097185 -1.336325 47 1 0 7.280863 -0.447091 1.210473 48 1 0 5.210556 0.819792 -2.343025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599732 4.266360 6.292704 0.000000 5 N 5.073780 3.507202 6.083330 2.957229 0.000000 6 N 2.560109 5.326253 8.705821 3.094900 4.811218 7 N 5.960533 4.643839 6.400495 2.824449 1.353472 8 N 7.159355 4.714848 5.975916 4.773108 2.188169 9 N 9.347974 12.814220 15.748439 9.486941 11.059503 10 C 3.851018 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106913 6.372567 2.392344 3.829927 12 C 3.663072 2.940867 6.368567 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920842 4.114534 6.398567 2.824128 5.019519 15 C 1.745011 4.151603 7.839121 3.014473 4.311981 16 C 5.234332 1.352219 3.588364 3.734407 3.369815 17 C 6.251442 3.613587 3.610516 2.746003 3.612744 18 C 2.534319 6.247259 9.963067 4.362964 5.656505 19 C 6.542720 2.333202 2.343813 4.864702 4.395329 20 C 7.400209 4.108172 2.353828 4.133953 4.586044 21 C 5.943030 3.577841 5.813137 4.189382 1.340465 22 C 1.715535 6.006717 10.147155 5.111143 5.868191 23 C 7.497853 3.587439 1.341131 4.989542 4.889721 24 C 3.981577 7.622255 11.115916 5.148987 6.607332 25 C 7.097808 5.189490 6.301247 4.032847 2.089274 26 C 4.705541 8.724336 12.422927 6.530711 7.789605 27 C 4.968969 8.021218 11.039778 4.836131 6.610087 28 C 6.079533 9.992584 13.521730 7.446640 8.795493 29 C 6.287217 9.382402 12.256665 6.008146 7.765922 30 C 6.759387 10.288716 13.447099 7.223090 8.785662 31 C 8.190410 11.681609 14.707690 8.451541 10.023949 32 H 2.775224 2.359730 6.080345 3.304500 4.075687 33 H 3.334304 3.904266 7.419157 2.568787 2.075252 34 H 3.346356 2.317427 6.386276 3.352882 2.059637 35 H 4.388041 4.965865 6.944834 2.534698 5.202589 36 H 4.787518 3.923944 5.467594 3.116687 5.151467 37 H 3.827486 4.628446 7.092633 3.850435 5.928582 38 H 5.212856 4.584346 6.350537 0.972470 2.488775 39 H 6.458629 4.491695 4.493296 2.328692 3.847238 40 H 6.949120 2.570430 2.608404 5.836231 5.085644 41 H 8.353038 5.191088 2.597650 4.752836 5.391548 42 H 5.823237 3.153852 5.825020 4.845584 2.128019 43 H 2.452408 6.815829 11.105900 6.150701 6.683688 44 H 8.043801 6.191524 6.756478 4.633571 3.130130 45 H 4.439173 8.714824 12.667203 7.041130 8.081972 46 H 4.898320 7.387789 10.111641 3.882528 5.892287 47 H 6.780115 10.858912 14.518251 8.493394 9.731938 48 H 7.108277 9.845927 12.367098 6.148691 8.027091 6 7 8 9 10 6 N 0.000000 7 N 5.130411 0.000000 8 N 6.980267 2.254773 0.000000 9 N 7.612600 10.698677 12.768787 0.000000 10 C 3.203518 2.980902 4.424095 10.334664 0.000000 11 C 2.491470 4.471304 5.864697 10.046303 1.558366 12 C 3.551490 2.430230 3.603360 10.354043 1.549000 13 C 4.652255 3.361869 4.203362 11.780543 1.536038 14 C 3.034564 5.407054 6.926109 10.128075 2.553836 15 C 1.297454 4.929529 6.487760 8.869614 2.547015 16 C 5.509521 4.205693 4.390068 12.886123 2.574283 17 C 5.475844 3.643987 4.509531 12.167821 2.548439 18 C 1.379295 6.027233 7.802870 6.864822 4.411317 19 C 6.842396 5.099838 4.860422 14.184477 3.864204 20 C 6.815353 4.634445 4.967500 13.524028 3.842684 21 C 6.049431 2.199937 1.323639 12.301709 3.533944 22 C 2.314179 6.502388 7.985305 7.766087 4.791726 23 C 7.380689 5.253368 5.111319 14.449862 4.328415 24 C 2.458250 6.739029 8.670076 5.389329 5.516184 25 C 6.440836 1.321879 1.355371 11.803501 4.085033 26 C 3.736047 7.974626 9.821640 4.831790 6.818989 27 C 2.841436 6.462322 8.566833 4.832301 5.547225 28 C 4.873874 8.821463 10.748192 3.509340 7.912314 29 C 4.224028 7.476193 9.610413 3.509752 6.841435 30 C 5.069688 8.600156 10.652760 2.595174 7.922885 31 C 6.470818 9.731205 11.799450 1.160001 9.244388 32 H 3.327965 4.961005 5.978792 10.940195 2.140744 33 H 2.964171 2.720438 4.198895 9.368994 2.164731 34 H 3.991393 3.305040 3.917085 10.998414 2.197746 35 H 2.808523 5.334669 7.110549 9.347438 2.830016 36 H 4.068646 5.512392 6.830457 11.091856 2.771330 37 H 3.274990 6.411619 7.883659 10.194424 3.500354 38 H 3.769554 1.992457 4.082285 9.653258 1.934936 39 H 5.247115 3.539390 4.825757 11.464116 2.713513 40 H 7.577890 5.922794 5.388323 15.027508 4.725740 41 H 7.554827 5.217769 5.568718 13.929971 4.711417 42 H 6.375450 3.227746 2.152861 12.897787 3.925032 43 H 3.356744 7.350517 8.732728 7.730687 5.807874 44 H 7.161975 2.101102 2.150413 12.002113 4.923946 45 H 4.091013 8.431124 10.131597 5.633758 7.126137 46 H 2.472602 5.647258 7.818202 5.649925 4.744655 47 H 5.836512 9.802472 11.669767 3.492126 8.900158 48 H 4.856447 7.560778 9.749213 3.492491 7.154473 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837530 4.492081 17 C 3.567253 3.638339 1.394849 3.628520 4.912768 18 C 3.672808 4.411989 5.890263 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860640 5.831852 20 C 4.744809 4.797879 2.438521 4.689570 6.168729 21 C 4.829819 2.528380 3.456449 6.032858 5.414213 22 C 3.915454 4.551346 6.182101 4.770530 2.436309 23 C 5.075544 5.073220 2.792477 5.193529 6.529442 24 C 4.941083 5.523955 7.021229 5.352802 3.585983 25 C 5.612395 3.475188 4.082788 6.531285 6.171788 26 C 6.160072 6.703424 8.326686 6.588519 4.722498 27 C 5.226070 5.710813 7.009153 5.442391 4.126573 28 C 7.353985 7.817148 9.424484 7.674129 5.972502 29 C 6.587460 6.981232 8.277663 6.710279 5.511263 30 C 7.538428 7.938885 9.403982 7.727844 6.302862 31 C 8.919135 9.262543 10.705729 9.041845 7.719960 32 H 1.093361 2.820315 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624640 34 H 2.746492 1.088993 2.863170 4.224694 3.072732 35 H 2.167598 4.191680 3.541383 1.090545 2.755716 36 H 2.171108 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726278 38 H 3.224506 2.424312 2.713550 3.780873 3.754885 39 H 3.755003 3.880101 2.130443 3.634372 4.939088 40 H 5.160538 5.068033 3.424298 5.641058 6.474510 41 H 5.625922 5.705838 3.422496 5.392472 7.024419 42 H 4.988064 2.864140 3.752885 6.272106 5.569383 43 H 4.950297 5.421946 7.181671 5.813769 3.495943 44 H 6.467501 4.458298 4.880759 7.254570 7.021126 45 H 6.338529 6.921027 8.607434 6.861649 4.845923 46 H 4.583199 5.063686 6.148128 4.728060 3.726659 47 H 8.289262 8.742832 10.415730 8.629949 6.866037 48 H 7.054664 7.380783 8.513490 7.064890 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512650 4.146256 6.839439 4.231983 4.779348 22 C 6.655692 7.280753 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900717 7.769914 1.475711 9.254222 9.142749 25 C 4.684825 4.171943 7.311838 5.296242 4.834832 26 C 9.124260 9.134441 2.510007 10.489526 10.501684 27 C 8.074007 7.529427 2.484058 9.380448 8.907532 28 C 10.313601 10.123243 3.780473 11.671552 11.503343 29 C 9.392825 8.694986 3.763681 10.681041 10.061433 30 C 10.435250 9.928397 4.269683 11.759945 11.305612 31 C 11.783001 11.147784 5.704833 13.092676 12.514531 32 H 2.751528 3.851420 4.310060 3.981734 4.821661 33 H 4.138269 4.472276 3.620155 5.461276 5.724229 34 H 2.923651 4.159918 4.699415 4.202542 5.157467 35 H 4.563980 3.834156 4.110207 5.585840 4.990180 36 H 3.375096 3.006841 5.356554 4.162110 3.855514 37 H 4.556883 4.632059 4.321605 5.525394 5.585752 38 H 3.997445 2.872091 4.913257 5.045397 4.186473 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413926 4.632978 7.091055 4.060345 5.146440 43 H 7.572998 8.317818 2.212378 8.918186 9.575196 44 H 5.569293 4.710964 8.037669 6.064269 5.265052 45 H 9.262117 9.535482 2.740316 10.628004 10.875577 46 H 7.297128 6.558676 2.673346 8.561398 7.928418 47 H 11.252918 11.158224 4.654763 12.618528 12.536042 48 H 9.718194 8.765730 4.630848 10.952558 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793365 8.844421 0.000000 24 C 7.843513 2.537865 9.783527 0.000000 25 C 2.091330 7.716200 5.337618 8.016060 0.000000 26 C 8.969202 3.031488 11.090753 1.400543 9.219330 27 C 7.912525 3.763500 9.721804 1.400290 7.723278 28 C 9.999758 4.411581 12.189338 2.421708 10.038455 29 C 9.060397 4.946479 10.952174 2.422041 8.678641 30 C 10.041776 5.207872 12.127889 2.794155 9.794226 31 C 11.273828 6.619064 13.399593 4.229328 10.874881 32 H 4.832753 4.221058 4.846769 5.693994 5.970476 33 H 3.238880 3.841732 6.110488 4.618076 3.884570 34 H 2.644493 4.519782 5.146231 5.958068 4.136263 35 H 6.343523 4.880737 5.735014 4.918793 6.513623 36 H 6.019830 5.791750 4.337323 6.413447 6.495762 37 H 6.910560 4.656937 5.955571 5.393412 7.551921 38 H 3.704534 5.656329 5.087185 5.589054 3.184293 39 H 4.595403 7.261740 3.369127 7.389946 4.182208 40 H 4.722686 8.516351 2.161401 9.973855 6.027001 41 H 5.583611 9.420755 2.144272 9.812070 5.308405 42 H 1.080324 6.936065 4.875503 8.214227 3.150689 43 H 7.627231 1.079887 9.814687 2.942655 8.520803 44 H 3.135597 8.553206 5.900961 8.606030 1.080414 45 H 9.184791 2.744470 11.344375 2.162216 9.659687 46 H 7.222741 4.025599 8.807581 2.146609 6.914323 47 H 10.899874 5.074690 13.184828 3.404349 11.000988 48 H 9.327811 5.884775 11.093451 3.405005 8.708140 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527954 8.391101 33 H 5.758123 4.829209 6.832887 6.067861 6.966364 34 H 7.024197 6.363440 8.231537 7.673571 8.518267 35 H 6.212582 4.762616 7.163992 5.943194 7.049097 36 H 7.669875 6.423332 8.739001 7.662037 8.736739 37 H 6.492409 5.654748 7.606882 6.901371 7.786398 38 H 6.948531 5.178368 7.790316 6.254800 7.490018 39 H 8.782986 6.971434 9.664032 8.044326 9.336830 40 H 11.151140 10.207652 12.381899 11.535505 12.558994 41 H 11.193817 9.449400 12.122709 10.524673 11.819559 42 H 9.271579 8.449229 10.384308 9.654701 10.559010 43 H 2.929374 4.299337 4.257791 5.300020 5.282804 44 H 9.813064 8.162699 10.524914 8.998971 10.153814 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280785 3.311166 0.000000 34 H 9.882593 2.593374 1.778220 0.000000 35 H 8.298440 3.058451 4.284255 4.731334 0.000000 36 H 10.024452 2.492503 4.744049 4.530421 1.775871 37 H 9.105287 2.474290 4.898213 4.856636 1.774414 38 H 8.657074 4.034873 2.572959 3.479162 3.481827 39 H 10.487242 4.307466 4.508506 4.617105 3.520602 40 H 13.918440 4.511659 6.141412 4.677975 6.461237 41 H 12.964915 5.797726 6.571340 6.157239 5.546252 42 H 11.839291 4.756532 3.631925 2.540548 6.742442 43 H 6.622702 5.156361 4.672044 5.294013 5.938841 44 H 11.139309 6.907507 4.774858 5.187931 7.120445 45 H 4.583610 6.828094 6.012586 7.076971 6.644804 46 H 4.597284 5.590117 4.284315 5.828511 3.961150 47 H 2.675855 8.947506 7.747365 9.089496 8.164035 48 H 2.675816 8.060169 6.518692 8.176653 6.188531 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815874 0.000000 39 H 3.153422 4.692142 2.393190 0.000000 40 H 4.969722 6.178754 6.022910 4.948357 0.000000 41 H 4.520722 6.287310 4.733351 2.493877 4.298097 42 H 6.245872 7.042956 4.521950 5.253645 4.319439 43 H 6.830309 5.623532 6.644814 8.319554 9.356136 44 H 7.183506 8.308045 3.708118 4.556732 6.825965 45 H 7.949701 6.655025 7.500365 9.294675 11.201846 46 H 5.631994 5.100457 4.219870 5.944618 9.440912 47 H 9.706871 8.492782 8.836547 10.724852 13.291610 48 H 7.932529 7.349134 6.310279 8.009608 11.864308 41 42 43 44 45 41 H 0.000000 42 H 6.041442 0.000000 43 H 10.463957 7.607143 0.000000 44 H 5.538939 4.166622 9.360794 0.000000 45 H 11.637314 9.365278 2.295153 10.335156 0.000000 46 H 8.426304 7.828700 4.766040 7.323649 4.294959 47 H 13.175710 11.237819 4.714508 11.497713 2.454780 48 H 10.460250 10.015674 6.315953 8.905267 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972401544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551243138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3363 453. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003468 -0.000002356 2 9 0.000000390 -0.000002280 -0.000000407 3 9 -0.000000453 0.000002016 0.000000445 4 8 -0.000000184 0.000001673 0.000000630 5 7 0.000000203 -0.000000896 0.000003393 6 7 0.000000053 -0.000000392 -0.000001637 7 7 0.000000042 0.000000647 0.000004162 8 7 0.000000390 -0.000000633 0.000005717 9 7 -0.000000391 0.000001939 -0.000000575 10 6 -0.000000090 0.000000132 0.000000251 11 6 0.000000058 -0.000000427 -0.000001792 12 6 0.000000305 -0.000001377 0.000001464 13 6 -0.000000133 0.000000649 0.000000253 14 6 -0.000000297 0.000001246 -0.000003054 15 6 0.000000176 -0.000001255 -0.000001839 16 6 0.000000157 -0.000000571 -0.000000013 17 6 -0.000000401 0.000002424 0.000000584 18 6 0.000000230 -0.000001569 -0.000001831 19 6 -0.000000091 -0.000000156 -0.000000060 20 6 -0.000000541 0.000002891 0.000000677 21 6 0.000000347 -0.000001746 0.000004141 22 6 0.000000522 -0.000003242 -0.000002166 23 6 -0.000000092 0.000001599 0.000000522 24 6 0.000000112 -0.000000811 -0.000001607 25 6 -0.000000132 0.000000528 0.000005594 26 6 0.000000249 -0.000001761 -0.000002062 27 6 -0.000000172 0.000000870 -0.000000775 28 6 0.000000185 -0.000001066 -0.000001874 29 6 -0.000000323 0.000001630 -0.000000585 30 6 -0.000000189 0.000000572 -0.000000962 31 6 -0.000000145 0.000001372 -0.000000827 32 1 0.000000209 -0.000001427 -0.000002191 33 1 0.000000304 -0.000001474 0.000001638 34 1 0.000000460 -0.000002563 0.000001093 35 1 -0.000000448 0.000002175 -0.000002755 36 1 -0.000000393 0.000001761 -0.000003079 37 1 -0.000000213 0.000000707 -0.000004481 38 1 -0.000000250 0.000001820 0.000001950 39 1 -0.000000616 0.000003387 0.000000803 40 1 0.000000224 -0.000001166 -0.000000169 41 1 -0.000000717 0.000004252 0.000000964 42 1 0.000000574 -0.000002873 0.000003806 43 1 0.000000728 -0.000004393 -0.000002349 44 1 -0.000000151 0.000001633 0.000006647 45 1 0.000000494 -0.000003157 -0.000002648 46 1 -0.000000298 0.000001697 -0.000000462 47 1 0.000000276 -0.000001884 -0.000002190 48 1 -0.000000518 0.000002971 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006647 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000046 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= -4.32D-11 DEPred=-4.75D-11 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00197 0.00321 0.00363 0.00489 0.00577 Eigenvalues --- 0.00752 0.00928 0.01187 0.01477 0.01532 Eigenvalues --- 0.01692 0.01839 0.01932 0.02088 0.02102 Eigenvalues --- 0.02150 0.02161 0.02166 0.02196 0.02203 Eigenvalues --- 0.02214 0.02216 0.02217 0.02245 0.02256 Eigenvalues --- 0.02264 0.02277 0.02288 0.02314 0.02470 Eigenvalues --- 0.02514 0.02579 0.02709 0.03381 0.03886 Eigenvalues --- 0.04944 0.05126 0.05333 0.05572 0.05611 Eigenvalues --- 0.05689 0.06003 0.06505 0.06585 0.06970 Eigenvalues --- 0.07674 0.08300 0.08391 0.09339 0.12396 Eigenvalues --- 0.14679 0.15170 0.15563 0.15951 0.15978 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16006 Eigenvalues --- 0.16034 0.16068 0.16151 0.16401 0.17131 Eigenvalues --- 0.17460 0.19424 0.20500 0.21960 0.22255 Eigenvalues --- 0.22781 0.23083 0.23279 0.23866 0.23985 Eigenvalues --- 0.24214 0.24722 0.24818 0.24957 0.25076 Eigenvalues --- 0.25279 0.25746 0.25879 0.26485 0.27308 Eigenvalues --- 0.28177 0.28957 0.29595 0.30401 0.31868 Eigenvalues --- 0.32509 0.32737 0.33644 0.34483 0.34518 Eigenvalues --- 0.34534 0.34600 0.34694 0.34858 0.35094 Eigenvalues --- 0.35440 0.35490 0.35535 0.35582 0.35657 Eigenvalues --- 0.35741 0.35769 0.36016 0.36064 0.36192 Eigenvalues --- 0.36394 0.40403 0.41374 0.42105 0.42657 Eigenvalues --- 0.43105 0.43516 0.44321 0.45835 0.46148 Eigenvalues --- 0.46527 0.46827 0.47475 0.47683 0.47856 Eigenvalues --- 0.47958 0.49084 0.49812 0.50178 0.51906 Eigenvalues --- 0.52567 0.53654 0.54899 0.56386 0.61077 Eigenvalues --- 0.64798 0.65444 1.28668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.81696197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54200 0.45800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00287 D80 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 -0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92629 0.00000 0.00005 0.00000 0.00005 -2.92624 D90 0.21693 0.00000 0.00005 0.00000 0.00005 0.21698 D91 0.22996 0.00000 0.00005 0.00000 0.00005 0.23001 D92 -2.91001 0.00000 0.00005 0.00000 0.00005 -2.90996 D93 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00930 -0.00000 0.00000 -0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 -0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 -0.00000 0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 -0.00000 0.00000 0.00000 0.00319 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.606316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700903 2.596247 2 9 0 -3.549669 -1.000735 1.766275 3 9 0 -6.991796 -0.957069 -1.399275 4 8 0 -0.814825 0.236763 -1.265399 5 7 0 -2.119567 2.019192 0.700763 6 7 0 1.555876 -1.052533 0.249818 7 7 0 -1.849174 2.725827 -0.421486 8 7 0 -3.659151 3.572180 0.623346 9 7 0 8.633498 0.989697 -1.670663 10 6 0 -1.514222 -0.222252 -0.134411 11 6 0 -0.878661 -1.580662 0.289013 12 6 0 -1.367548 0.817609 1.004262 13 6 0 -2.998776 -0.433041 -0.467701 14 6 0 -0.819004 -2.561795 -0.886264 15 6 0 0.489605 -1.408129 0.897897 16 6 0 -3.943029 -0.806587 0.487186 17 6 0 -3.470921 -0.247093 -1.766972 18 6 0 2.659171 -0.984104 1.074750 19 6 0 -5.286095 -0.988982 0.207904 20 6 0 -4.810054 -0.419450 -2.100328 21 6 0 -3.204223 2.529797 1.300471 22 6 0 2.417776 -1.300097 2.383187 23 6 0 -5.695332 -0.787494 -1.100844 24 6 0 3.954250 -0.573955 0.498321 25 6 0 -2.799526 3.644629 -0.422037 26 6 0 5.152423 -0.726673 1.207250 27 6 0 3.990770 -0.017006 -0.785924 28 6 0 6.357906 -0.324137 0.655489 29 6 0 5.190844 0.387032 -1.349278 30 6 0 6.380026 0.235823 -0.627366 31 6 0 7.626262 0.652459 -1.204455 32 1 0 -1.530056 -1.997431 1.061947 33 1 0 -0.313449 1.081786 1.108044 34 1 0 -1.735761 0.429446 1.952763 35 1 0 -0.160520 -2.178918 -1.666708 36 1 0 -1.815211 -2.714699 -1.308029 37 1 0 -0.436367 -3.526950 -0.546323 38 1 0 -1.012987 1.183509 -1.365903 39 1 0 -2.758183 0.034110 -2.532325 40 1 0 -5.982966 -1.275831 0.984929 41 1 0 -5.163934 -0.272666 -3.113423 42 1 0 -3.613644 2.120713 2.212680 43 1 0 3.102709 -1.306904 3.218038 44 1 0 -2.867067 4.390567 -1.200694 45 1 0 5.152887 -1.174251 2.194814 46 1 0 3.064526 0.097290 -1.336277 47 1 0 7.280872 -0.447180 1.210435 48 1 0 5.210535 0.819913 -2.342970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599738 4.266360 6.292704 0.000000 5 N 5.073791 3.507203 6.083330 2.957228 0.000000 6 N 2.560109 5.326248 8.705820 3.094897 4.811209 7 N 5.960545 4.643840 6.400496 2.824448 1.353472 8 N 7.159367 4.714851 5.975919 4.773107 2.188169 9 N 9.347972 12.814208 15.748440 9.486936 11.059473 10 C 3.851023 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372566 2.392344 3.829927 12 C 3.663083 2.940866 6.368567 2.407124 1.449637 13 C 5.014885 2.369897 4.133600 2.419628 2.855129 14 C 3.920837 4.114536 6.398568 2.824126 5.019518 15 C 1.745011 4.151601 7.839120 3.014474 4.311980 16 C 5.234333 1.352219 3.588365 3.734407 3.369816 17 C 6.251444 3.613587 3.610516 2.746004 3.612744 18 C 2.534319 6.247254 9.963066 4.362965 5.656500 19 C 6.542719 2.333202 2.343813 4.864702 4.395329 20 C 7.400210 4.108172 2.353828 4.133954 4.586044 21 C 5.943042 3.577844 5.813138 4.189382 1.340465 22 C 1.715535 6.006713 10.147154 5.111148 5.868195 23 C 7.497852 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622248 11.115915 5.148985 6.607318 25 C 7.097820 5.189492 6.301250 4.032845 2.089274 26 C 4.705541 8.724335 12.422926 6.530716 7.789618 27 C 4.968966 8.021202 11.039777 4.836118 6.610035 28 C 6.079533 9.992581 13.521730 7.446642 8.795498 29 C 6.287214 9.382385 12.256664 6.008134 7.765869 30 C 6.759385 10.288705 13.447099 7.223086 8.785637 31 C 8.190408 11.681598 14.707690 8.451536 10.023922 32 H 2.775222 2.359729 6.080343 3.304500 4.075689 33 H 3.334317 3.904265 7.419157 2.568788 2.075252 34 H 3.346367 2.317425 6.386274 3.352882 2.059637 35 H 4.388038 4.965866 6.944837 2.534695 5.202587 36 H 4.787514 3.923947 5.467597 3.116684 5.151466 37 H 3.827478 4.628447 7.092634 3.850434 5.928582 38 H 5.212864 4.584346 6.350539 0.972470 2.488774 39 H 6.458633 4.491694 4.493296 2.328693 3.847238 40 H 6.949117 2.570430 2.608405 5.836231 5.085644 41 H 8.353039 5.191087 2.597650 4.752837 5.391549 42 H 5.823248 3.153856 5.825022 4.845584 2.128019 43 H 2.452409 6.815827 11.105899 6.150707 6.683694 44 H 8.043813 6.191526 6.756481 4.633570 3.130130 45 H 4.439175 8.714829 12.667201 7.041138 8.082009 46 H 4.898317 7.387765 10.111639 3.882504 5.892204 47 H 6.780116 10.858913 14.518251 8.493400 9.731958 48 H 7.108273 9.845905 12.367098 6.148674 8.027016 6 7 8 9 10 6 N 0.000000 7 N 5.130401 0.000000 8 N 6.980258 2.254773 0.000000 9 N 7.612601 10.698645 12.768748 0.000000 10 C 3.203514 2.980901 4.424096 10.334656 0.000000 11 C 2.491471 4.471304 5.864698 10.046305 1.558366 12 C 3.551482 2.430230 3.603360 10.354021 1.549000 13 C 4.652252 3.361869 4.203364 11.780539 1.536038 14 C 3.034569 5.407052 6.926110 10.128088 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509517 4.205694 4.390071 12.886116 2.574282 17 C 5.475843 3.643988 4.509533 12.167822 2.548439 18 C 1.379295 6.027229 7.802864 6.864821 4.411315 19 C 6.842394 5.099839 4.860425 14.184472 3.864204 20 C 6.815353 4.634445 4.967502 13.524030 3.842684 21 C 6.049422 2.199937 1.323639 12.301675 3.533944 22 C 2.314179 6.502393 7.985310 7.766084 4.791729 23 C 7.380688 5.253369 5.111322 14.449861 4.328415 24 C 2.458250 6.739016 8.670060 5.389328 5.516180 25 C 6.440826 1.321879 1.355371 11.803464 4.085033 26 C 3.736042 7.974641 9.821656 4.831790 6.818992 27 C 2.841441 6.462267 8.566773 4.832301 5.547210 28 C 4.873871 8.821469 10.748197 3.509340 7.912314 29 C 4.224032 7.476136 9.610350 3.509752 6.841421 30 C 5.069689 8.600131 10.652730 2.595174 7.922878 31 C 6.470819 9.731176 11.799414 1.160001 9.244381 32 H 3.327966 4.961006 5.978795 10.940197 2.140744 33 H 2.964160 2.720438 4.198895 9.368968 2.164732 34 H 3.991385 3.305040 3.917085 10.998392 2.197746 35 H 2.808528 5.334665 7.110548 9.347453 2.830015 36 H 4.068649 5.512390 6.830459 11.091870 2.771330 37 H 3.274997 6.411617 7.883661 10.194444 3.500353 38 H 3.769548 1.992455 4.082284 9.653243 1.934936 39 H 5.247115 3.539390 4.825758 11.464118 2.713513 40 H 7.577887 5.922795 5.388327 15.027501 4.725740 41 H 7.554828 5.217770 5.568721 13.929977 4.711417 42 H 6.375441 3.227746 2.152861 12.897753 3.925034 43 H 3.356744 7.350524 8.732734 7.730680 5.807877 44 H 7.161965 2.101102 2.150413 12.002074 4.923946 45 H 4.091005 8.431163 10.131641 5.633759 7.126145 46 H 2.472613 5.647167 7.818108 5.649925 4.744631 47 H 5.836507 9.802493 11.669791 3.492126 8.900162 48 H 4.856454 7.560695 9.749120 3.492492 7.154454 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075418 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837532 4.492079 17 C 3.567253 3.638339 1.394849 3.628519 4.912768 18 C 3.672808 4.411984 5.890262 4.293296 2.217677 19 C 4.447711 4.387821 2.448947 4.860642 5.831850 20 C 4.744809 4.797879 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456450 6.032859 5.414212 22 C 3.915454 4.551350 6.182102 4.770529 2.436309 23 C 5.075544 5.073219 2.792477 5.193531 6.529441 24 C 4.941083 5.523944 7.021227 5.352807 3.585983 25 C 5.612395 3.475188 4.082790 6.531283 6.171788 26 C 6.160067 6.703434 8.326687 6.588506 4.722494 27 C 5.226076 5.710772 7.009144 5.442421 4.126577 28 C 7.353982 7.817151 9.424484 7.674122 5.972500 29 C 6.587466 6.981192 8.277655 6.710308 5.511265 30 C 7.538429 7.938866 9.403978 7.727855 6.302862 31 C 8.919137 9.262522 10.705725 9.041858 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072732 35 H 2.167598 4.191679 3.541384 1.090545 2.755717 36 H 2.171108 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726278 38 H 3.224506 2.424311 2.713551 3.780871 3.754885 39 H 3.755002 3.880102 2.130443 3.634371 4.939089 40 H 5.160537 5.068032 3.424298 5.641060 6.474507 41 H 5.625921 5.705838 3.422496 5.392473 7.024419 42 H 4.988066 2.864141 3.752887 6.272109 5.569383 43 H 4.950297 5.421951 7.181673 5.813767 3.495943 44 H 6.467501 4.458298 4.880760 7.254568 7.021126 45 H 6.338519 6.921054 8.607438 6.861619 4.845916 46 H 4.583210 5.063621 6.148114 4.728113 3.726666 47 H 8.289257 8.742846 10.415733 8.629933 6.866033 48 H 7.054673 7.380728 8.513478 7.064934 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796807 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512652 4.146257 6.839433 4.231985 4.779349 22 C 6.655690 7.280755 1.367527 8.011135 8.550963 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900713 7.769914 1.475711 9.254219 9.142750 25 C 4.684827 4.171944 7.311833 5.296244 4.834833 26 C 9.124260 9.134443 2.510006 10.489526 10.501685 27 C 8.073996 7.529424 2.484058 9.380440 8.907532 28 C 10.313599 10.123245 3.780473 11.671551 11.503344 29 C 9.392814 8.694984 3.763681 10.681033 10.061433 30 C 10.435244 9.928397 4.269682 11.759941 11.305613 31 C 11.782994 11.147784 5.704832 13.092672 12.514533 32 H 2.751527 3.851418 4.310060 3.981732 4.821659 33 H 4.138268 4.472277 3.620149 5.461276 5.724230 34 H 2.923650 4.159918 4.699410 4.202540 5.157465 35 H 4.563981 3.834156 4.110210 5.585842 4.990182 36 H 3.375099 3.006840 5.356556 4.162113 3.855514 37 H 4.556884 4.632059 4.321608 5.525396 5.585752 38 H 3.997445 2.872093 4.913255 5.045398 4.186475 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413929 4.632980 7.091049 4.060348 5.146441 43 H 7.572997 8.317820 2.212377 8.918184 9.575197 44 H 5.569294 4.710965 8.037664 6.064272 5.265054 45 H 9.262120 9.535483 2.740314 10.628005 10.875576 46 H 7.297111 6.558671 2.673345 8.561387 7.928417 47 H 11.252920 11.158227 4.654763 12.618529 12.536044 48 H 9.718180 8.765726 4.630847 10.952548 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793366 8.844420 0.000000 24 C 7.843498 2.537864 9.783526 0.000000 25 C 2.091330 7.716206 5.337620 8.016046 0.000000 26 C 8.969215 3.031490 11.090752 1.400543 9.219346 27 C 7.912470 3.763495 9.721801 1.400290 7.723218 28 C 9.999763 4.411582 12.189338 2.421708 10.038462 29 C 9.060340 4.946474 10.952172 2.422041 8.678578 30 C 10.041749 5.207869 12.127887 2.794155 9.794197 31 C 11.273796 6.619062 13.399592 4.229327 10.874847 32 H 4.832756 4.221058 4.846767 5.693994 5.970477 33 H 3.238879 3.841738 6.110488 4.618062 3.884570 34 H 2.644493 4.519785 5.146229 5.958057 4.136263 35 H 6.343523 4.880736 5.735016 4.918800 6.513620 36 H 6.019831 5.791749 4.337325 6.413452 6.495761 37 H 6.910562 4.656934 5.955572 5.393420 7.551921 38 H 3.704533 5.656334 5.087187 5.589048 3.184292 39 H 4.595404 7.261744 3.369127 7.389947 4.182209 40 H 4.722688 8.516348 2.161401 9.973850 6.027003 41 H 5.583612 9.420757 2.144272 9.812072 5.308407 42 H 1.080324 6.936068 4.875504 8.214212 3.150689 43 H 7.627236 1.079887 9.814686 2.942652 8.520810 44 H 3.135597 8.553212 5.900963 8.606015 1.080414 45 H 9.184831 2.744477 11.344374 2.162215 9.659730 46 H 7.222655 4.025591 8.807576 2.146609 6.914228 47 H 10.899895 5.074693 13.184828 3.404348 11.001012 48 H 9.327729 5.884769 11.093448 3.405004 8.708047 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527959 8.391102 33 H 5.758135 4.829158 6.832891 6.067813 6.966342 34 H 7.024206 6.363402 8.231540 7.673534 8.518249 35 H 6.212569 4.762652 7.163985 5.943228 7.049110 36 H 7.669863 6.423360 8.738994 7.662065 8.736750 37 H 6.492390 5.654790 7.606871 6.901412 7.786414 38 H 6.948538 5.178339 7.790319 6.254771 7.490006 39 H 8.782989 6.971435 9.664035 8.044326 9.336832 40 H 11.151138 10.207643 12.381896 11.535496 12.558988 41 H 11.193818 9.449403 12.122711 10.524678 11.819563 42 H 9.271592 8.449177 10.384312 9.654646 10.558983 43 H 2.929380 4.299326 4.257793 5.300010 5.282798 44 H 9.813081 8.162639 10.524921 8.998905 10.153785 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280760 3.311168 0.000000 34 H 9.882572 2.593377 1.778221 0.000000 35 H 8.298454 3.058451 4.284253 4.731334 0.000000 36 H 10.024465 2.492503 4.744048 4.530422 1.775871 37 H 9.105305 2.474290 4.898212 4.856637 1.774414 38 H 8.657061 4.034873 2.572958 3.479161 3.481824 39 H 10.487245 4.307464 4.508507 4.617105 3.520602 40 H 13.918433 4.511657 6.141411 4.677972 6.461240 41 H 12.964919 5.797724 6.571341 6.157238 5.546254 42 H 11.839260 4.756536 3.631924 2.540548 6.742443 43 H 6.622695 5.156361 4.672050 5.294018 5.938840 44 H 11.139274 6.907508 4.774858 5.187931 7.120442 45 H 4.583611 6.828084 6.012621 7.076998 6.644773 46 H 4.597285 5.590126 4.284233 5.828453 3.961215 47 H 2.675854 8.947500 7.747382 9.089510 8.164017 48 H 2.675816 8.060177 6.518626 8.176602 6.188582 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153419 4.692141 2.393192 0.000000 40 H 4.969726 6.178756 6.022911 4.948357 0.000000 41 H 4.520721 6.287310 4.733354 2.493877 4.298097 42 H 6.245876 7.042960 4.521950 5.253646 4.319441 43 H 6.830308 5.623528 6.644820 8.319558 9.356133 44 H 7.183504 8.308043 3.708116 4.556733 6.825968 45 H 7.949672 6.654982 7.500383 9.294677 11.201847 46 H 5.632043 5.100528 4.219817 5.944616 9.440898 47 H 9.706855 8.492759 8.836558 10.724855 13.291610 48 H 7.932572 7.349195 6.310237 8.009608 11.864296 41 42 43 44 45 41 H 0.000000 42 H 6.041443 0.000000 43 H 10.463959 7.607148 0.000000 44 H 5.538941 4.166622 9.360801 0.000000 45 H 11.637312 9.365318 2.295173 10.335200 0.000000 46 H 8.426308 7.828620 4.766027 7.323552 4.294959 47 H 13.175712 11.237840 4.714514 11.497739 2.454781 48 H 10.460255 10.015596 6.315940 8.905168 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976027970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554869510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 -0.000003505 -0.000002315 2 9 0.000000395 -0.000002275 -0.000000380 3 9 -0.000000353 0.000002031 0.000000480 4 8 -0.000000275 0.000001658 0.000000631 5 7 0.000000194 -0.000000887 0.000003344 6 7 -0.000000021 -0.000000423 -0.000001668 7 7 -0.000000015 0.000000580 0.000004245 8 7 0.000000228 -0.000000764 0.000005763 9 7 -0.000000360 0.000001936 -0.000000577 10 6 -0.000000052 0.000000221 0.000000192 11 6 0.000000042 -0.000000413 -0.000001783 12 6 0.000000255 -0.000001327 0.000001531 13 6 -0.000000117 0.000000658 0.000000244 14 6 -0.000000272 0.000001179 -0.000003099 15 6 0.000000194 -0.000001216 -0.000001885 16 6 0.000000097 -0.000000558 -0.000000089 17 6 -0.000000389 0.000002408 0.000000632 18 6 0.000000233 -0.000001536 -0.000001838 19 6 0.000000039 -0.000000162 0.000000048 20 6 -0.000000498 0.000002897 0.000000679 21 6 0.000000434 -0.000001719 0.000004210 22 6 0.000000511 -0.000003277 -0.000002120 23 6 -0.000000275 0.000001582 0.000000410 24 6 0.000000124 -0.000000798 -0.000001557 25 6 0.000000034 0.000000616 0.000005528 26 6 0.000000282 -0.000001809 -0.000002033 27 6 -0.000000191 0.000000903 -0.000000827 28 6 0.000000154 -0.000001081 -0.000001793 29 6 -0.000000266 0.000001619 -0.000000588 30 6 -0.000000133 0.000000622 -0.000001070 31 6 -0.000000254 0.000001355 -0.000000787 32 1 0.000000207 -0.000001405 -0.000002183 33 1 0.000000296 -0.000001507 0.000001630 34 1 0.000000490 -0.000002570 0.000001073 35 1 -0.000000450 0.000002180 -0.000002738 36 1 -0.000000366 0.000001759 -0.000003066 37 1 -0.000000220 0.000000701 -0.000004470 38 1 -0.000000274 0.000001809 0.000001918 39 1 -0.000000583 0.000003422 0.000000811 40 1 0.000000200 -0.000001176 -0.000000185 41 1 -0.000000729 0.000004258 0.000000953 42 1 0.000000591 -0.000002871 0.000003764 43 1 0.000000725 -0.000004408 -0.000002345 44 1 -0.000000148 0.000001666 0.000006614 45 1 0.000000483 -0.000003073 -0.000002646 46 1 -0.000000309 0.000001628 -0.000000482 47 1 0.000000276 -0.000001826 -0.000002161 48 1 -0.000000511 0.000002899 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001825 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 0.000000025 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 45 DE= 1.64D-11 DEPred=-2.61D-11 R=-6.28D-01 Trust test=-6.28D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00240 0.00317 0.00365 0.00529 0.00562 Eigenvalues --- 0.00738 0.00921 0.01206 0.01474 0.01539 Eigenvalues --- 0.01689 0.01839 0.01933 0.02082 0.02102 Eigenvalues --- 0.02150 0.02162 0.02165 0.02196 0.02203 Eigenvalues --- 0.02214 0.02215 0.02217 0.02246 0.02258 Eigenvalues --- 0.02267 0.02278 0.02288 0.02315 0.02470 Eigenvalues --- 0.02512 0.02579 0.02706 0.03334 0.03883 Eigenvalues --- 0.04947 0.05130 0.05308 0.05560 0.05612 Eigenvalues --- 0.05690 0.05988 0.06501 0.06572 0.07020 Eigenvalues --- 0.07657 0.08307 0.08382 0.09340 0.12404 Eigenvalues --- 0.14622 0.15263 0.15574 0.15957 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16040 0.16068 0.16161 0.16412 0.17171 Eigenvalues --- 0.17490 0.19420 0.20641 0.21965 0.22249 Eigenvalues --- 0.22787 0.23023 0.23282 0.23887 0.24018 Eigenvalues --- 0.24197 0.24708 0.24836 0.24960 0.25100 Eigenvalues --- 0.25287 0.25743 0.25862 0.26518 0.27258 Eigenvalues --- 0.28200 0.28925 0.29625 0.30580 0.31872 Eigenvalues --- 0.32510 0.32821 0.33668 0.34511 0.34524 Eigenvalues --- 0.34542 0.34602 0.34711 0.34867 0.35091 Eigenvalues --- 0.35448 0.35490 0.35540 0.35586 0.35654 Eigenvalues --- 0.35738 0.35778 0.36021 0.36066 0.36203 Eigenvalues --- 0.36424 0.40372 0.41411 0.42110 0.42672 Eigenvalues --- 0.43061 0.43519 0.44316 0.45798 0.46347 Eigenvalues --- 0.46519 0.46831 0.47494 0.47677 0.47890 Eigenvalues --- 0.47954 0.49012 0.49841 0.50060 0.51967 Eigenvalues --- 0.52551 0.53639 0.54936 0.56381 0.61181 Eigenvalues --- 0.64821 0.65395 1.28839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.71306794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40076860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.118173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700884 2.596247 2 9 0 -3.549674 -1.000755 1.766266 3 9 0 -6.991790 -0.957071 -1.399296 4 8 0 -0.814823 0.236782 -1.265387 5 7 0 -2.119581 2.019190 0.700784 6 7 0 1.555879 -1.052531 0.249816 7 7 0 -1.849186 2.725836 -0.421457 8 7 0 -3.659173 3.572170 0.623372 9 7 0 8.633508 0.989659 -1.670682 10 6 0 -1.514224 -0.222245 -0.134405 11 6 0 -0.878658 -1.580656 0.289010 12 6 0 -1.367558 0.817608 1.004277 13 6 0 -2.998775 -0.433036 -0.467703 14 6 0 -0.818998 -2.561781 -0.886274 15 6 0 0.489607 -1.408121 0.897895 16 6 0 -3.943030 -0.806596 0.487177 17 6 0 -3.470916 -0.247077 -1.766973 18 6 0 2.659174 -0.984097 1.074749 19 6 0 -5.286094 -0.988994 0.207889 20 6 0 -4.810047 -0.419436 -2.100335 21 6 0 -3.204243 2.529784 1.300491 22 6 0 2.417776 -1.300080 2.383188 23 6 0 -5.695328 -0.787494 -1.100859 24 6 0 3.954255 -0.573956 0.498317 25 6 0 -2.799543 3.644632 -0.422006 26 6 0 5.152421 -0.726626 1.207268 27 6 0 3.990783 -0.017064 -0.785952 28 6 0 6.357905 -0.324099 0.655503 29 6 0 5.190859 0.386964 -1.349310 30 6 0 6.380034 0.235803 -0.627377 31 6 0 7.626271 0.652430 -1.204470 32 1 0 -1.530051 -1.997432 1.061941 33 1 0 -0.313461 1.081788 1.108064 34 1 0 -1.735772 0.429436 1.952774 35 1 0 -0.160514 -2.178896 -1.666715 36 1 0 -1.815204 -2.714686 -1.308039 37 1 0 -0.436357 -3.526937 -0.546338 38 1 0 -1.012988 1.183528 -1.365885 39 1 0 -2.758177 0.034136 -2.532321 40 1 0 -5.982967 -1.275853 0.984908 41 1 0 -5.163925 -0.272643 -3.113431 42 1 0 -3.613666 2.120690 2.212694 43 1 0 3.102707 -1.306885 3.218041 44 1 0 -2.867084 4.390576 -1.200657 45 1 0 5.152880 -1.174157 2.194853 46 1 0 3.064544 0.097195 -1.336322 47 1 0 7.280866 -0.447104 1.210467 48 1 0 5.210556 0.819800 -2.343022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599728 4.266360 6.292705 0.000000 5 N 5.073776 3.507205 6.083329 2.957229 0.000000 6 N 2.560109 5.326254 8.705822 3.094899 4.811222 7 N 5.960528 4.643842 6.400496 2.824449 1.353472 8 N 7.159352 4.714853 5.975913 4.773107 2.188169 9 N 9.347974 12.814223 15.748440 9.486942 11.059508 10 C 3.851016 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106911 6.372567 2.392343 3.829927 12 C 3.663069 2.940868 6.368566 2.407124 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855129 14 C 3.920844 4.114531 6.398566 2.824128 5.019518 15 C 1.745011 4.151603 7.839122 3.014471 4.311981 16 C 5.234332 1.352219 3.588365 3.734407 3.369816 17 C 6.251442 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247261 9.963068 4.362962 5.656508 19 C 6.542721 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586042 21 C 5.943028 3.577845 5.813133 4.189381 1.340465 22 C 1.715535 6.006717 10.147156 5.111139 5.868190 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981577 7.622257 11.115917 5.148986 6.607335 25 C 7.097804 5.189494 6.301246 4.032845 2.089274 26 C 4.705541 8.724339 12.422928 6.530710 7.789611 27 C 4.968969 8.021220 11.039779 4.836130 6.610088 28 C 6.079533 9.992587 13.521731 7.446639 8.795500 29 C 6.287216 9.382403 12.256665 6.008146 7.765924 30 C 6.759386 10.288718 13.447100 7.223090 8.785667 31 C 8.190409 11.681612 14.707690 8.451541 10.023955 32 H 2.775224 2.359728 6.080348 3.304500 4.075688 33 H 3.334298 3.904266 7.419156 2.568788 2.075252 34 H 3.346355 2.317428 6.386274 3.352882 2.059637 35 H 4.388043 4.965861 6.944832 2.534697 5.202588 36 H 4.787520 3.923939 5.467593 3.116688 5.151466 37 H 3.827490 4.628442 7.092633 3.850435 5.928582 38 H 5.212851 4.584347 6.350540 0.972470 2.488775 39 H 6.458629 4.491694 4.493296 2.328694 3.847235 40 H 6.949121 2.570430 2.608405 5.836232 5.085645 41 H 8.353038 5.191087 2.597651 4.752837 5.391546 42 H 5.823237 3.153857 5.825016 4.845583 2.128019 43 H 2.452408 6.815830 11.105901 6.150697 6.683686 44 H 8.043796 6.191528 6.756478 4.633570 3.130130 45 H 4.439173 8.714827 12.667203 7.041129 8.081980 46 H 4.898320 7.387789 10.111642 3.882526 5.892285 47 H 6.780115 10.858915 14.518251 8.493394 9.731947 48 H 7.108276 9.845928 12.367099 6.148691 8.027092 6 7 8 9 10 6 N 0.000000 7 N 5.130412 0.000000 8 N 6.980271 2.254773 0.000000 9 N 7.612600 10.698680 12.768793 0.000000 10 C 3.203519 2.980902 4.424095 10.334666 0.000000 11 C 2.491470 4.471304 5.864697 10.046304 1.558366 12 C 3.551495 2.430230 3.603360 10.354049 1.549000 13 C 4.652255 3.361870 4.203361 11.780545 1.536038 14 C 3.034563 5.407054 6.926108 10.128074 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509521 4.205695 4.390070 12.886124 2.574282 17 C 5.475844 3.643986 4.509527 12.167822 2.548439 18 C 1.379295 6.027233 7.802872 6.864822 4.411317 19 C 6.842397 5.099841 4.860423 14.184478 3.864204 20 C 6.815353 4.634444 4.967495 13.524028 3.842684 21 C 6.049435 2.199937 1.323639 12.301716 3.533943 22 C 2.314179 6.502384 7.985305 7.766086 4.791725 23 C 7.380689 5.253369 5.111317 14.449862 4.328415 24 C 2.458250 6.739031 8.670080 5.389329 5.516185 25 C 6.440837 1.321879 1.355371 11.803505 4.085033 26 C 3.736046 7.974631 9.821648 4.831790 6.818991 27 C 2.841437 6.462321 8.566833 4.832301 5.547226 28 C 4.873874 8.821467 10.748200 3.509340 7.912316 29 C 4.224029 7.476193 9.610415 3.509752 6.841437 30 C 5.069689 8.600159 10.652765 2.595174 7.922887 31 C 6.470819 9.731208 11.799456 1.160001 9.244390 32 H 3.327965 4.961005 5.978793 10.940196 2.140744 33 H 2.964177 2.720437 4.198895 9.369001 2.164732 34 H 3.991399 3.305039 3.917085 10.998421 2.197746 35 H 2.808522 5.334667 7.110547 9.347438 2.830016 36 H 4.068645 5.512391 6.830455 11.091856 2.771330 37 H 3.274988 6.411618 7.883659 10.194422 3.500353 38 H 3.769553 1.992456 4.082284 9.653257 1.934936 39 H 5.247115 3.539388 4.825752 11.464116 2.713513 40 H 7.577891 5.922797 5.388325 15.027510 4.725740 41 H 7.554827 5.217767 5.568712 13.929971 4.711417 42 H 6.375455 3.227746 2.152861 12.897795 3.925032 43 H 3.356744 7.350512 8.732726 7.730685 5.807873 44 H 7.161976 2.101102 2.150413 12.002116 4.923946 45 H 4.091012 8.431130 10.131607 5.633758 7.126139 46 H 2.472604 5.647254 7.818198 5.649925 4.744656 47 H 5.836511 9.802477 11.669777 3.492126 8.900160 48 H 4.856448 7.560776 9.749212 3.492491 7.154475 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837527 4.492081 17 C 3.567254 3.638338 1.394849 3.628520 4.912768 18 C 3.672808 4.411992 5.890263 4.293293 2.217677 19 C 4.447712 4.387821 2.448947 4.860638 5.831852 20 C 4.744810 4.797878 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456448 6.032857 5.414214 22 C 3.915454 4.551346 6.182100 4.770531 2.436309 23 C 5.075545 5.073219 2.792477 5.193529 6.529443 24 C 4.941083 5.523960 7.021230 5.352801 3.585983 25 C 5.612395 3.475188 4.082788 6.531283 6.171787 26 C 6.160071 6.703431 8.326687 6.588516 4.722497 27 C 5.226071 5.710815 7.009154 5.442393 4.126574 28 C 7.353985 7.817155 9.424485 7.674127 5.972502 29 C 6.587462 6.981235 8.277664 6.710281 5.511264 30 C 7.538429 7.938890 9.403983 7.727844 6.302862 31 C 8.919136 9.262549 10.705731 9.041845 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624641 34 H 2.746493 1.088993 2.863169 4.224694 3.072735 35 H 2.167598 4.191681 3.541381 1.090545 2.755717 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780873 3.754882 39 H 3.755004 3.880101 2.130443 3.634374 4.939088 40 H 5.160537 5.068033 3.424298 5.641055 6.474510 41 H 5.625923 5.705836 3.422496 5.392473 7.024419 42 H 4.988065 2.864140 3.752884 6.272105 5.569386 43 H 4.950297 5.421945 7.181671 5.813770 3.495943 44 H 6.467501 4.458298 4.880759 7.254568 7.021125 45 H 6.338527 6.921034 8.607435 6.861644 4.845921 46 H 4.583201 5.063687 6.148128 4.728064 3.726661 47 H 8.289261 8.742839 10.415731 8.629946 6.866036 48 H 7.054666 7.380785 8.513491 7.064894 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796807 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146253 6.839443 4.231983 4.779344 22 C 6.655692 7.280752 1.367527 8.011137 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769914 1.475711 9.254224 9.142749 25 C 4.684827 4.171940 7.311839 5.296243 4.834829 26 C 9.124262 9.134441 2.510007 10.489528 10.501685 27 C 8.074008 7.529427 2.484058 9.380449 8.907532 28 C 10.313603 10.123243 3.780473 11.671554 11.503343 29 C 9.392826 8.694987 3.763681 10.681042 10.061433 30 C 10.435252 9.928398 4.269683 11.759947 11.305613 31 C 11.783003 11.147784 5.704833 13.092678 12.514531 32 H 2.751529 3.851422 4.310060 3.981735 4.821663 33 H 4.138269 4.472276 3.620158 5.461276 5.724229 34 H 2.923651 4.159917 4.699420 4.202541 5.157465 35 H 4.563976 3.834154 4.110208 5.585837 4.990179 36 H 3.375092 3.006841 5.356554 4.162106 3.855515 37 H 4.556881 4.632060 4.321604 5.525393 5.585753 38 H 3.997446 2.872093 4.913253 5.045399 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413926 4.632974 7.091061 4.060344 5.146435 43 H 7.572999 8.317817 2.212378 8.918187 9.575196 44 H 5.569295 4.710962 8.037668 6.064271 5.265050 45 H 9.262118 9.535482 2.740316 10.628005 10.875577 46 H 7.297128 6.558676 2.673346 8.561399 7.928418 47 H 11.252920 11.158225 4.654763 12.618530 12.536042 48 H 9.718196 8.765730 4.630848 10.952559 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793362 8.844421 0.000000 24 C 7.843518 2.537865 9.783528 0.000000 25 C 2.091330 7.716198 5.337617 8.016062 0.000000 26 C 8.969210 3.031488 11.090753 1.400543 9.219336 27 C 7.912527 3.763499 9.721804 1.400290 7.723276 28 C 9.999767 4.411581 12.189338 2.421708 10.038461 29 C 9.060400 4.946478 10.952175 2.422041 8.678641 30 C 10.041783 5.207872 12.127889 2.794155 9.794229 31 C 11.273834 6.619064 13.399594 4.229328 10.874885 32 H 4.832754 4.221058 4.846771 5.693994 5.970476 33 H 3.238880 3.841731 6.110487 4.618081 3.884570 34 H 2.644493 4.519784 5.146229 5.958074 4.136263 35 H 6.343522 4.880739 5.735011 4.918793 6.513621 36 H 6.019827 5.791751 4.337321 6.413447 6.495760 37 H 6.910560 4.656939 5.955570 5.393410 7.551920 38 H 3.704533 5.656324 5.087187 5.589052 3.184292 39 H 4.595398 7.261739 3.369126 7.389945 4.182204 40 H 4.722687 8.516352 2.161401 9.973856 6.027003 41 H 5.583606 9.420755 2.144272 9.812070 5.308400 42 H 1.080324 6.936068 4.875498 8.214234 3.150689 43 H 7.627231 1.079887 9.814687 2.942654 8.520799 44 H 3.135597 8.553202 5.900961 8.606030 1.080414 45 H 9.184801 2.744471 11.344375 2.162216 9.659695 46 H 7.222740 4.025598 8.807581 2.146609 6.914318 47 H 10.899884 5.074691 13.184828 3.404349 11.000996 48 H 9.327812 5.884774 11.093452 3.405004 8.708138 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149486 8.073728 7.527955 8.391102 33 H 5.758130 4.829212 6.832895 6.067866 6.966371 34 H 7.024206 6.363444 8.231546 7.673576 8.518274 35 H 6.212580 4.762618 7.163990 5.943196 7.049097 36 H 7.669872 6.423334 8.738999 7.662039 8.736739 37 H 6.492404 5.654749 7.606877 6.901372 7.786396 38 H 6.948530 5.178366 7.790315 6.254798 7.490017 39 H 8.782986 6.971434 9.664032 8.044326 9.336830 40 H 11.151141 10.207653 12.381901 11.535506 12.558995 41 H 11.193816 9.449400 12.122709 10.524673 11.819559 42 H 9.271590 8.449232 10.384319 9.654705 10.559018 43 H 2.929375 4.299335 4.257791 5.300018 5.282802 44 H 9.813069 8.162697 10.524919 8.998969 10.153816 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280792 3.311165 0.000000 34 H 9.882600 2.593374 1.778220 0.000000 35 H 8.298440 3.058451 4.284257 4.731335 0.000000 36 H 10.024452 2.492503 4.744049 4.530420 1.775870 37 H 9.105285 2.474291 4.898213 4.856637 1.774414 38 H 8.657073 4.034873 2.572958 3.479161 3.481826 39 H 10.487242 4.307468 4.508506 4.617104 3.520602 40 H 13.918441 4.511659 6.141412 4.677974 6.461234 41 H 12.964914 5.797729 6.571340 6.157237 5.546251 42 H 11.839299 4.756533 3.631925 2.540548 6.742441 43 H 6.622700 5.156362 4.672041 5.294015 5.938843 44 H 11.139311 6.907507 4.774858 5.187931 7.120443 45 H 4.583610 6.828092 6.012594 7.076980 6.644800 46 H 4.597284 5.590119 4.284316 5.828514 3.961156 47 H 2.675855 8.947505 7.747373 9.089505 8.164032 48 H 2.675816 8.060171 6.518696 8.176657 6.188535 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815874 0.000000 39 H 3.153424 4.692144 2.393191 0.000000 40 H 4.969717 6.178751 6.022912 4.948357 0.000000 41 H 4.520724 6.287312 4.733353 2.493877 4.298097 42 H 6.245870 7.042957 4.521949 5.253641 4.319439 43 H 6.830311 5.623535 6.644808 8.319553 9.356138 44 H 7.183504 8.308043 3.708117 4.556728 6.825969 45 H 7.949696 6.655018 7.500364 9.294675 11.201848 46 H 5.631999 5.100462 4.219865 5.944618 9.440912 47 H 9.706868 8.492777 8.836547 10.724852 13.291612 48 H 7.932533 7.349137 6.310277 8.009608 11.864309 41 42 43 44 45 41 H 0.000000 42 H 6.041436 0.000000 43 H 10.463956 7.607146 0.000000 44 H 5.538935 4.166622 9.360789 0.000000 45 H 11.637314 9.365291 2.295156 10.335162 0.000000 46 H 8.426304 7.828700 4.766038 7.323643 4.294959 47 H 13.175710 11.237832 4.714509 11.497720 2.454780 48 H 10.460249 10.015676 6.315951 8.905263 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972353648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551195216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003462 -0.000002311 2 9 0.000000388 -0.000002285 -0.000000377 3 9 -0.000000367 0.000002022 0.000000466 4 8 -0.000000255 0.000001686 0.000000620 5 7 0.000000269 -0.000000910 0.000003293 6 7 0.000000055 -0.000000373 -0.000001596 7 7 -0.000000102 0.000000547 0.000004179 8 7 0.000000268 -0.000000725 0.000005645 9 7 -0.000000375 0.000001937 -0.000000571 10 6 -0.000000057 0.000000185 0.000000196 11 6 0.000000044 -0.000000405 -0.000001776 12 6 0.000000272 -0.000001321 0.000001494 13 6 -0.000000125 0.000000675 0.000000271 14 6 -0.000000274 0.000001182 -0.000003089 15 6 0.000000176 -0.000001309 -0.000001886 16 6 0.000000130 -0.000000559 -0.000000030 17 6 -0.000000421 0.000002422 0.000000587 18 6 0.000000265 -0.000001543 -0.000001798 19 6 -0.000000009 -0.000000158 0.000000008 20 6 -0.000000499 0.000002892 0.000000680 21 6 0.000000405 -0.000001704 0.000004213 22 6 0.000000537 -0.000003275 -0.000002231 23 6 -0.000000230 0.000001594 0.000000434 24 6 0.000000086 -0.000000808 -0.000001585 25 6 0.000000036 0.000000661 0.000005651 26 6 0.000000248 -0.000001758 -0.000002076 27 6 -0.000000166 0.000000879 -0.000000808 28 6 0.000000147 -0.000001096 -0.000001805 29 6 -0.000000342 0.000001610 -0.000000569 30 6 -0.000000158 0.000000598 -0.000001016 31 6 -0.000000174 0.000001375 -0.000000836 32 1 0.000000215 -0.000001418 -0.000002177 33 1 0.000000307 -0.000001504 0.000001634 34 1 0.000000470 -0.000002590 0.000001106 35 1 -0.000000443 0.000002182 -0.000002741 36 1 -0.000000381 0.000001753 -0.000003069 37 1 -0.000000214 0.000000703 -0.000004473 38 1 -0.000000283 0.000001813 0.000001931 39 1 -0.000000576 0.000003408 0.000000804 40 1 0.000000211 -0.000001168 -0.000000174 41 1 -0.000000722 0.000004247 0.000000968 42 1 0.000000570 -0.000002876 0.000003811 43 1 0.000000724 -0.000004396 -0.000002345 44 1 -0.000000155 0.000001636 0.000006637 45 1 0.000000495 -0.000003131 -0.000002641 46 1 -0.000000295 0.000001678 -0.000000457 47 1 0.000000281 -0.000001872 -0.000002186 48 1 -0.000000513 0.000002961 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000024 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= -5.00D-12 DEPred=-1.12D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00196 0.00319 0.00366 0.00493 0.00564 Eigenvalues --- 0.00724 0.00926 0.01189 0.01479 0.01537 Eigenvalues --- 0.01691 0.01838 0.01933 0.02086 0.02102 Eigenvalues --- 0.02150 0.02162 0.02165 0.02196 0.02203 Eigenvalues --- 0.02214 0.02216 0.02217 0.02246 0.02258 Eigenvalues --- 0.02268 0.02278 0.02288 0.02315 0.02470 Eigenvalues --- 0.02513 0.02575 0.02705 0.03390 0.03885 Eigenvalues --- 0.04949 0.05128 0.05319 0.05566 0.05611 Eigenvalues --- 0.05689 0.06005 0.06481 0.06568 0.07026 Eigenvalues --- 0.07659 0.08303 0.08392 0.09344 0.12392 Eigenvalues --- 0.14682 0.15217 0.15592 0.15953 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16037 0.16071 0.16153 0.16408 0.17142 Eigenvalues --- 0.17496 0.19417 0.20677 0.21966 0.22262 Eigenvalues --- 0.22793 0.23080 0.23290 0.23890 0.24006 Eigenvalues --- 0.24209 0.24718 0.24838 0.24970 0.25111 Eigenvalues --- 0.25288 0.25765 0.25888 0.26500 0.27291 Eigenvalues --- 0.28183 0.28934 0.29607 0.30447 0.31862 Eigenvalues --- 0.32516 0.32749 0.33708 0.34469 0.34517 Eigenvalues --- 0.34535 0.34588 0.34691 0.34859 0.35105 Eigenvalues --- 0.35445 0.35490 0.35540 0.35583 0.35658 Eigenvalues --- 0.35743 0.35774 0.36019 0.36065 0.36191 Eigenvalues --- 0.36409 0.40409 0.41350 0.42126 0.42659 Eigenvalues --- 0.43072 0.43510 0.44333 0.45822 0.46229 Eigenvalues --- 0.46523 0.46834 0.47482 0.47686 0.47880 Eigenvalues --- 0.47945 0.49074 0.49850 0.50185 0.51893 Eigenvalues --- 0.52543 0.53640 0.54940 0.56378 0.61095 Eigenvalues --- 0.64698 0.65363 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.56544768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96376047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 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0.00000 0.00000 0.02399 D103 0.00931 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.118978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700892 2.596250 2 9 0 -3.549672 -1.000736 1.766274 3 9 0 -6.991793 -0.957076 -1.399282 4 8 0 -0.814824 0.236767 -1.265395 5 7 0 -2.119571 2.019194 0.700766 6 7 0 1.555876 -1.052531 0.249819 7 7 0 -1.849178 2.725830 -0.421482 8 7 0 -3.659159 3.572178 0.623347 9 7 0 8.633501 0.989685 -1.670668 10 6 0 -1.514223 -0.222249 -0.134408 11 6 0 -0.878660 -1.580660 0.289015 12 6 0 -1.367551 0.817611 1.004266 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819002 -2.561791 -0.886263 15 6 0 0.489605 -1.408125 0.897899 16 6 0 -3.943030 -0.806588 0.487184 17 6 0 -3.470919 -0.247093 -1.766972 18 6 0 2.659172 -0.984100 1.074750 19 6 0 -5.286095 -0.988985 0.207900 20 6 0 -4.810051 -0.419453 -2.100330 21 6 0 -3.204230 2.529796 1.300472 22 6 0 2.417777 -1.300088 2.383189 23 6 0 -5.695331 -0.787498 -1.100849 24 6 0 3.954252 -0.573954 0.498320 25 6 0 -2.799531 3.644629 -0.422034 26 6 0 5.152425 -0.726679 1.207247 27 6 0 3.990771 -0.017003 -0.785923 28 6 0 6.357908 -0.324146 0.655484 29 6 0 5.190845 0.387033 -1.349278 30 6 0 6.380028 0.235818 -0.627369 31 6 0 7.626265 0.652451 -1.204459 32 1 0 -1.530054 -1.997429 1.061949 33 1 0 -0.313453 1.081789 1.108048 34 1 0 -1.735764 0.429447 1.952766 35 1 0 -0.160518 -2.178913 -1.666706 36 1 0 -1.815209 -2.714697 -1.308027 37 1 0 -0.436364 -3.526946 -0.546321 38 1 0 -1.012988 1.183512 -1.365900 39 1 0 -2.758181 0.034110 -2.532325 40 1 0 -5.982967 -1.275836 0.984924 41 1 0 -5.163930 -0.272669 -3.113426 42 1 0 -3.613651 2.120710 2.212680 43 1 0 3.102709 -1.306893 3.218040 44 1 0 -2.867072 4.390568 -1.200691 45 1 0 5.152889 -1.174261 2.194809 46 1 0 3.064526 0.097298 -1.336274 47 1 0 7.280875 -0.447194 1.210429 48 1 0 5.210536 0.819917 -2.342969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599735 4.266360 6.292705 0.000000 5 N 5.073787 3.507203 6.083332 2.957229 0.000000 6 N 2.560109 5.326250 8.705820 3.094896 4.811212 7 N 5.960540 4.643840 6.400498 2.824449 1.353472 8 N 7.159363 4.714850 5.975920 4.773107 2.188169 9 N 9.347972 12.814213 15.748440 9.486937 11.059482 10 C 3.851021 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106913 6.372566 2.392343 3.829927 12 C 3.663079 2.940866 6.368568 2.407124 1.449637 13 C 5.014885 2.369896 4.133600 2.419628 2.855130 14 C 3.920839 4.114536 6.398566 2.824126 5.019518 15 C 1.745011 4.151602 7.839120 3.014472 4.311980 16 C 5.234333 1.352219 3.588364 3.734407 3.369816 17 C 6.251443 3.613587 3.610516 2.746004 3.612746 18 C 2.534319 6.247257 9.963066 4.362963 5.656503 19 C 6.542720 2.333202 2.343813 4.864702 4.395331 20 C 7.400210 4.108172 2.353828 4.133954 4.586046 21 C 5.943038 3.577842 5.813139 4.189381 1.340465 22 C 1.715535 6.006716 10.147154 5.111144 5.868194 23 C 7.497852 3.587439 1.341132 4.989543 4.889723 24 C 3.981576 7.622251 11.115915 5.148985 6.607323 25 C 7.097816 5.189491 6.301251 4.032846 2.089274 26 C 4.705541 8.724340 12.422926 6.530715 7.789625 27 C 4.968966 8.021205 11.039776 4.836118 6.610039 28 C 6.079533 9.992586 13.521730 7.446643 8.795507 29 C 6.287214 9.382388 12.256664 6.008134 7.765875 30 C 6.759385 10.288709 13.447098 7.223087 8.785645 31 C 8.190407 11.681603 14.707690 8.451537 10.023930 32 H 2.775223 2.359730 6.080344 3.304499 4.075689 33 H 3.334311 3.904265 7.419158 2.568787 2.075252 34 H 3.346363 2.317426 6.386275 3.352882 2.059637 35 H 4.388039 4.965865 6.944834 2.534695 5.202588 36 H 4.787516 3.923946 5.467594 3.116685 5.151467 37 H 3.827481 4.628447 7.092632 3.850433 5.928582 38 H 5.212860 4.584345 6.350539 0.972470 2.488775 39 H 6.458631 4.491694 4.493296 2.328694 3.847240 40 H 6.949120 2.570431 2.608404 5.836232 5.085646 41 H 8.353038 5.191087 2.597651 4.752838 5.391551 42 H 5.823245 3.153854 5.825022 4.845583 2.128019 43 H 2.452409 6.815829 11.105900 6.150703 6.683692 44 H 8.043808 6.191525 6.756482 4.633570 3.130130 45 H 4.439175 8.714834 12.667201 7.041138 8.082017 46 H 4.898316 7.387767 10.111638 3.882503 5.892205 47 H 6.780116 10.858919 14.518251 8.493400 9.731968 48 H 7.108273 9.845908 12.367097 6.148674 8.027021 6 7 8 9 10 6 N 0.000000 7 N 5.130404 0.000000 8 N 6.980261 2.254773 0.000000 9 N 7.612601 10.698655 12.768761 0.000000 10 C 3.203515 2.980902 4.424095 10.334659 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551485 2.430230 3.603360 10.354029 1.549000 13 C 4.652253 3.361870 4.203363 11.780541 1.536038 14 C 3.034567 5.407053 6.926109 10.128085 2.553835 15 C 1.297455 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205694 4.390070 12.886119 2.574283 17 C 5.475842 3.643990 4.509534 12.167822 2.548439 18 C 1.379295 6.027230 7.802867 6.864821 4.411315 19 C 6.842394 5.099840 4.860425 14.184474 3.864204 20 C 6.815352 4.634448 4.967503 13.524030 3.842684 21 C 6.049426 2.199936 1.323639 12.301686 3.533943 22 C 2.314179 6.502391 7.985309 7.766083 4.791727 23 C 7.380687 5.253371 5.111323 14.449861 4.328415 24 C 2.458250 6.739021 8.670067 5.389328 5.516181 25 C 6.440829 1.321879 1.355371 11.803476 4.085033 26 C 3.736042 7.974648 9.821665 4.831790 6.818994 27 C 2.841442 6.462271 8.566778 4.832301 5.547212 28 C 4.873871 8.821478 10.748209 3.509339 7.912317 29 C 4.224033 7.476142 9.610357 3.509752 6.841423 30 C 5.069689 8.600139 10.652740 2.595174 7.922881 31 C 6.470819 9.731185 11.799426 1.160001 9.244383 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964164 2.720438 4.198895 9.368977 2.164731 34 H 3.991389 3.305040 3.917085 10.998400 2.197746 35 H 2.808525 5.334666 7.110547 9.347450 2.830015 36 H 4.068648 5.512390 6.830457 11.091867 2.771330 37 H 3.274994 6.411617 7.883660 10.194438 3.500353 38 H 3.769549 1.992457 4.082284 9.653248 1.934935 39 H 5.247113 3.539393 4.825759 11.464118 2.713513 40 H 7.577889 5.922796 5.388326 15.027504 4.725740 41 H 7.554826 5.217772 5.568722 13.929975 4.711417 42 H 6.375445 3.227746 2.152861 12.897765 3.925032 43 H 3.356744 7.350521 8.732733 7.730679 5.807876 44 H 7.161968 2.101102 2.150413 12.002086 4.923946 45 H 4.091004 8.431170 10.131652 5.633759 7.126147 46 H 2.472614 5.647168 7.818110 5.649925 4.744632 47 H 5.836507 9.802503 11.669805 3.492125 8.900165 48 H 4.856454 7.560700 9.749126 3.492492 7.154456 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837530 4.492080 17 C 3.567252 3.638339 1.394849 3.628517 4.912767 18 C 3.672808 4.411986 5.890262 4.293294 2.217677 19 C 4.447711 4.387821 2.448947 4.860640 5.831851 20 C 4.744808 4.797880 2.438521 4.689568 6.168728 21 C 4.829820 2.528380 3.456449 6.032858 5.414213 22 C 3.915454 4.551349 6.182101 4.770529 2.436309 23 C 5.075543 5.073220 2.792477 5.193529 6.529441 24 C 4.941083 5.523949 7.021228 5.352805 3.585983 25 C 5.612395 3.475188 4.082790 6.531283 6.171788 26 C 6.160066 6.703440 8.326688 6.588502 4.722494 27 C 5.226077 5.710776 7.009145 5.442420 4.126577 28 C 7.353982 7.817159 9.424485 7.674118 5.972500 29 C 6.587467 6.981198 8.277656 6.710307 5.511266 30 C 7.538429 7.938872 9.403979 7.727851 6.302862 31 C 8.919137 9.262530 10.705726 9.041855 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624640 34 H 2.746493 1.088993 2.863170 4.224695 3.072733 35 H 2.167598 4.191679 3.541383 1.090545 2.755717 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424311 2.713550 3.780871 3.754884 39 H 3.755002 3.880103 2.130443 3.634369 4.939088 40 H 5.160538 5.068033 3.424298 5.641059 6.474509 41 H 5.625920 5.705839 3.422496 5.392470 7.024418 42 H 4.988065 2.864140 3.752885 6.272107 5.569384 43 H 4.950297 5.421949 7.181672 5.813767 3.495943 44 H 6.467501 4.458298 4.880760 7.254568 7.021125 45 H 6.338518 6.921061 8.607439 6.861613 4.845915 46 H 4.583211 5.063623 6.148114 4.728114 3.726666 47 H 8.289256 8.742854 10.415734 8.629927 6.866033 48 H 7.054674 7.380733 8.513479 7.064933 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796806 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146257 6.839437 4.231985 4.779350 22 C 6.655692 7.280753 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769913 1.475711 9.254220 9.142749 25 C 4.684827 4.171945 7.311836 5.296244 4.834835 26 C 9.124262 9.134442 2.510006 10.489527 10.501684 27 C 8.073998 7.529423 2.484057 9.380441 8.907530 28 C 10.313602 10.123244 3.780473 11.671553 11.503343 29 C 9.392816 8.694984 3.763681 10.681035 10.061432 30 C 10.435246 9.928397 4.269682 11.759942 11.305612 31 C 11.782997 11.147784 5.704832 13.092673 12.514532 32 H 2.751528 3.851418 4.310060 3.981733 4.821659 33 H 4.138269 4.472277 3.620152 5.461276 5.724230 34 H 2.923651 4.159919 4.699414 4.202542 5.157467 35 H 4.563980 3.834153 4.110208 5.585840 4.990179 36 H 3.375097 3.006838 5.356554 4.162110 3.855512 37 H 4.556883 4.632057 4.321605 5.525395 5.585750 38 H 3.997445 2.872093 4.913255 5.045398 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413927 4.632979 7.091053 4.060346 5.146441 43 H 7.572999 8.317819 2.212377 8.918186 9.575196 44 H 5.569294 4.710967 8.037666 6.064272 5.265056 45 H 9.262122 9.535482 2.740314 10.628007 10.875576 46 H 7.297112 6.558670 2.673345 8.561387 7.928416 47 H 11.252923 11.158227 4.654763 12.618531 12.536043 48 H 9.718182 8.765726 4.630847 10.952549 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793366 8.844421 0.000000 24 C 7.843505 2.537864 9.783526 0.000000 25 C 2.091330 7.716204 5.337621 8.016052 0.000000 26 C 8.969225 3.031491 11.090753 1.400543 9.219354 27 C 7.912475 3.763494 9.721801 1.400290 7.723223 28 C 9.999774 4.411582 12.189338 2.421708 10.038472 29 C 9.060347 4.946473 10.952172 2.422041 8.678584 30 C 10.041758 5.207869 12.127887 2.794155 9.794206 31 C 11.273807 6.619061 13.399593 4.229327 10.874858 32 H 4.832755 4.221058 4.846767 5.693994 5.970477 33 H 3.238880 3.841736 6.110488 4.618068 3.884571 34 H 2.644493 4.519785 5.146231 5.958062 4.136263 35 H 6.343522 4.880736 5.735013 4.918797 6.513620 36 H 6.019829 5.791749 4.337322 6.413450 6.495760 37 H 6.910561 4.656935 5.955570 5.393416 7.551920 38 H 3.704533 5.656331 5.087187 5.589050 3.184292 39 H 4.595404 7.261742 3.369126 7.389946 4.182210 40 H 4.722688 8.516350 2.161401 9.973852 6.027003 41 H 5.583613 9.420756 2.144272 9.812070 5.308409 42 H 1.080324 6.936069 4.875504 8.214219 3.150689 43 H 7.627236 1.079887 9.814687 2.942652 8.520807 44 H 3.135597 8.553210 5.900964 8.606020 1.080414 45 H 9.184842 2.744478 11.344374 2.162215 9.659739 46 H 7.222657 4.025590 8.807575 2.146609 6.914229 47 H 10.899908 5.074694 13.184829 3.404348 11.001024 48 H 9.327735 5.884768 11.093448 3.405004 8.708052 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149491 8.073725 7.527959 8.391102 33 H 5.758143 4.829162 6.832900 6.067819 6.966350 34 H 7.024213 6.363406 8.231547 7.673540 8.518255 35 H 6.212564 4.762651 7.163980 5.943226 7.049106 36 H 7.669859 6.423360 8.738990 7.662064 8.736747 37 H 6.492384 5.654789 7.606865 6.901409 7.786409 38 H 6.948542 5.178341 7.790323 6.254774 7.490010 39 H 8.782988 6.971433 9.664034 8.044325 9.336831 40 H 11.151141 10.207644 12.381899 11.535497 12.558990 41 H 11.193816 9.449401 12.122709 10.524675 11.819561 42 H 9.271602 8.449181 10.384323 9.654653 10.558992 43 H 2.929381 4.299325 4.257793 5.300009 5.282797 44 H 9.813089 8.162642 10.524932 8.998911 10.153794 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280769 3.311167 0.000000 34 H 9.882580 2.593377 1.778220 0.000000 35 H 8.298451 3.058451 4.284253 4.731334 0.000000 36 H 10.024462 2.492503 4.744048 4.530422 1.775870 37 H 9.105299 2.474290 4.898212 4.856637 1.774414 38 H 8.657065 4.034873 2.572959 3.479162 3.481824 39 H 10.487243 4.307464 4.508507 4.617106 3.520599 40 H 13.918436 4.511658 6.141412 4.677974 6.461238 41 H 12.964917 5.797724 6.571342 6.157239 5.546250 42 H 11.839270 4.756535 3.631925 2.540548 6.742442 43 H 6.622695 5.156362 4.672048 5.294017 5.938840 44 H 11.139284 6.907508 4.774858 5.187931 7.120442 45 H 4.583611 6.828083 6.012629 7.077006 6.644767 46 H 4.597285 5.590128 4.284235 5.828456 3.961217 47 H 2.675854 8.947500 7.747392 9.089518 8.164012 48 H 2.675816 8.060178 6.518631 8.176607 6.188582 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815872 0.000000 39 H 3.153417 4.692139 2.393192 0.000000 40 H 4.969723 6.178755 6.022911 4.948357 0.000000 41 H 4.520719 6.287307 4.733353 2.493877 4.298097 42 H 6.245873 7.042958 4.521949 5.253646 4.319440 43 H 6.830308 5.623530 6.644817 8.319556 9.356136 44 H 7.183504 8.308043 3.708117 4.556735 6.825968 45 H 7.949667 6.654974 7.500386 9.294675 11.201850 46 H 5.632045 5.100530 4.219818 5.944615 9.440899 47 H 9.706849 8.492750 8.836562 10.724854 13.291613 48 H 7.932572 7.349193 6.310239 8.009607 11.864298 41 42 43 44 45 41 H 0.000000 42 H 6.041443 0.000000 43 H 10.463957 7.607148 0.000000 44 H 5.538943 4.166622 9.360798 0.000000 45 H 11.637310 9.365329 2.295176 10.335209 0.000000 46 H 8.426306 7.828622 4.766025 7.323552 4.294959 47 H 13.175710 11.237852 4.714515 11.497751 2.454782 48 H 10.460253 10.015602 6.315939 8.905174 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975086288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553927797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1382 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3061 377. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000003536 -0.000002349 2 9 0.000000390 -0.000002273 -0.000000356 3 9 -0.000000386 0.000002035 0.000000459 4 8 -0.000000351 0.000001733 0.000000558 5 7 0.000000022 -0.000000886 0.000003276 6 7 -0.000000061 -0.000000523 -0.000001581 7 7 0.000000138 0.000000582 0.000004072 8 7 0.000000256 -0.000000900 0.000005725 9 7 -0.000000439 0.000001914 -0.000000551 10 6 -0.000000020 0.000000168 0.000000271 11 6 0.000000031 -0.000000345 -0.000001755 12 6 0.000000288 -0.000001372 0.000001440 13 6 -0.000000126 0.000000679 0.000000220 14 6 -0.000000275 0.000001126 -0.000003143 15 6 0.000000262 -0.000001166 -0.000001910 16 6 0.000000211 -0.000000538 -0.000000020 17 6 -0.000000453 0.000002445 0.000000556 18 6 0.000000237 -0.000001460 -0.000001779 19 6 -0.000000107 -0.000000159 -0.000000066 20 6 -0.000000454 0.000002890 0.000000681 21 6 0.000000440 -0.000001601 0.000004311 22 6 0.000000561 -0.000003307 -0.000002135 23 6 -0.000000196 0.000001570 0.000000503 24 6 0.000000138 -0.000000840 -0.000001552 25 6 0.000000028 0.000000561 0.000005708 26 6 0.000000297 -0.000001786 -0.000002084 27 6 -0.000000199 0.000000944 -0.000000879 28 6 0.000000056 -0.000001097 -0.000001776 29 6 -0.000000237 0.000001570 -0.000000521 30 6 -0.000000121 0.000000649 -0.000001117 31 6 -0.000000164 0.000001382 -0.000000818 32 1 0.000000218 -0.000001422 -0.000002153 33 1 0.000000299 -0.000001485 0.000001630 34 1 0.000000452 -0.000002571 0.000001084 35 1 -0.000000456 0.000002181 -0.000002708 36 1 -0.000000377 0.000001749 -0.000003069 37 1 -0.000000219 0.000000697 -0.000004478 38 1 -0.000000244 0.000001843 0.000001919 39 1 -0.000000553 0.000003425 0.000000827 40 1 0.000000230 -0.000001179 -0.000000165 41 1 -0.000000738 0.000004259 0.000000963 42 1 0.000000549 -0.000002842 0.000003768 43 1 0.000000741 -0.000004396 -0.000002349 44 1 -0.000000150 0.000001647 0.000006617 45 1 0.000000477 -0.000003077 -0.000002608 46 1 -0.000000304 0.000001626 -0.000000483 47 1 0.000000289 -0.000001830 -0.000002150 48 1 -0.000000517 0.000002917 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000037 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= -9.09D-12 DEPred=-1.12D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00190 0.00317 0.00354 0.00518 0.00562 Eigenvalues --- 0.00721 0.00921 0.01201 0.01477 0.01540 Eigenvalues --- 0.01694 0.01840 0.01932 0.02085 0.02102 Eigenvalues --- 0.02150 0.02162 0.02165 0.02197 0.02203 Eigenvalues --- 0.02214 0.02215 0.02217 0.02246 0.02258 Eigenvalues --- 0.02268 0.02279 0.02288 0.02316 0.02471 Eigenvalues --- 0.02513 0.02582 0.02707 0.03332 0.03886 Eigenvalues --- 0.04949 0.05145 0.05312 0.05563 0.05611 Eigenvalues --- 0.05689 0.05989 0.06480 0.06557 0.07008 Eigenvalues --- 0.07664 0.08334 0.08425 0.09345 0.12396 Eigenvalues --- 0.14669 0.15304 0.15589 0.15954 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16036 0.16069 0.16156 0.16415 0.17127 Eigenvalues --- 0.17514 0.19410 0.20513 0.21969 0.22247 Eigenvalues --- 0.22780 0.23032 0.23284 0.23885 0.24029 Eigenvalues --- 0.24208 0.24709 0.24841 0.24972 0.25096 Eigenvalues --- 0.25284 0.25783 0.25874 0.26522 0.27270 Eigenvalues --- 0.28218 0.28932 0.29615 0.30593 0.31879 Eigenvalues --- 0.32503 0.32822 0.33681 0.34514 0.34521 Eigenvalues --- 0.34553 0.34609 0.34715 0.34876 0.35094 Eigenvalues --- 0.35454 0.35490 0.35548 0.35586 0.35656 Eigenvalues --- 0.35740 0.35777 0.36020 0.36068 0.36203 Eigenvalues --- 0.36413 0.40381 0.41477 0.42123 0.42662 Eigenvalues --- 0.43130 0.43510 0.44285 0.45785 0.46320 Eigenvalues --- 0.46532 0.46836 0.47480 0.47695 0.47877 Eigenvalues --- 0.47951 0.49040 0.49857 0.50112 0.51954 Eigenvalues --- 0.52540 0.53635 0.54928 0.56379 0.61161 Eigenvalues --- 0.64848 0.65362 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.54330542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89967603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 0.00000 0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 -0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 -0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 0.00000 0.00000 1.35556 D8 3.03746 -0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02788 -0.00000 0.00000 -0.00000 -0.00000 -1.02789 D11 1.05852 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0.00000 0.00000 3.13859 D30 -0.92145 -0.00000 0.00000 -0.00000 -0.00000 -0.92145 D31 1.25031 0.00000 0.00000 -0.00000 -0.00000 1.25030 D32 -2.98723 -0.00000 0.00000 -0.00000 -0.00000 -2.98724 D33 -2.99227 -0.00000 0.00000 -0.00000 -0.00000 -2.99227 D34 -0.82051 0.00000 0.00000 -0.00000 -0.00000 -0.82051 D35 1.22513 -0.00000 0.00000 -0.00000 -0.00000 1.22513 D36 1.17459 0.00000 0.00000 -0.00000 -0.00000 1.17458 D37 -2.93684 0.00000 0.00000 -0.00000 -0.00000 -2.93685 D38 -0.89120 -0.00000 0.00000 -0.00000 -0.00000 -0.89120 D39 1.23003 -0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 -0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 -0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 0.00000 0.00000 0.00000 0.00000 1.20069 D44 -0.90652 -0.00000 0.00000 0.00000 0.00000 -0.90652 D45 -0.88812 0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20371 0.00000 0.00000 0.00000 0.00000 1.20371 D48 -3.07179 0.00000 0.00000 -0.00000 -0.00000 -3.07179 D49 0.06330 0.00000 0.00000 -0.00000 -0.00000 0.06330 D50 1.14851 -0.00000 0.00000 -0.00000 -0.00000 1.14851 D51 -1.99959 -0.00000 0.00000 -0.00000 -0.00000 -1.99959 D52 -0.97019 0.00000 0.00000 -0.00000 -0.00000 -0.97019 D53 2.16490 -0.00000 0.00000 -0.00000 -0.00000 2.16489 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98383 -0.00000 0.00000 0.00000 0.00000 -0.98383 D56 -3.07148 -0.00000 0.00000 0.00000 0.00000 -3.07148 D57 -1.07261 0.00000 0.00000 0.00000 0.00000 -1.07260 D58 3.10818 0.00000 0.00000 0.00000 0.00000 3.10819 D59 1.02054 0.00000 0.00000 0.00000 0.00000 1.02054 D60 -3.12418 0.00000 0.00000 0.00000 0.00000 -3.12418 D61 1.05661 0.00000 0.00000 0.00000 0.00000 1.05661 D62 -1.03104 0.00000 0.00000 0.00000 0.00000 -1.03104 D63 1.92995 -0.00000 0.00000 -0.00001 -0.00001 1.92993 D64 -1.22239 -0.00000 0.00000 -0.00001 -0.00001 -1.22240 D65 -2.17094 -0.00000 0.00000 -0.00001 -0.00001 -2.17095 D66 0.95991 -0.00000 0.00000 -0.00001 -0.00001 0.95990 D67 -0.10479 -0.00000 0.00000 -0.00001 -0.00001 -0.10480 D68 3.02605 -0.00000 0.00000 -0.00001 -0.00001 3.02604 D69 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D70 3.13083 -0.00000 0.00000 -0.00000 -0.00000 3.13083 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13273 0.00000 0.00000 0.00000 0.00000 -3.13273 D74 0.01629 0.00000 0.00000 0.00000 0.00000 0.01629 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92623 -0.00000 0.00000 -0.00005 -0.00005 -2.92629 D90 0.21698 -0.00000 0.00000 -0.00006 -0.00006 0.21693 D91 0.23002 -0.00000 0.00000 -0.00006 -0.00006 0.22996 D92 -2.90995 -0.00000 0.00000 -0.00006 -0.00006 -2.91001 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.521099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700880 2.596247 2 9 0 -3.549676 -1.000756 1.766265 3 9 0 -6.991788 -0.957070 -1.399300 4 8 0 -0.814823 0.236786 -1.265385 5 7 0 -2.119583 2.019190 0.700789 6 7 0 1.555880 -1.052531 0.249815 7 7 0 -1.849189 2.725838 -0.421451 8 7 0 -3.659180 3.572165 0.623377 9 7 0 8.633510 0.989652 -1.670685 10 6 0 -1.514224 -0.222243 -0.134404 11 6 0 -0.878657 -1.580655 0.289009 12 6 0 -1.367558 0.817608 1.004280 13 6 0 -2.998774 -0.433035 -0.467703 14 6 0 -0.818996 -2.561778 -0.886276 15 6 0 0.489608 -1.408120 0.897894 16 6 0 -3.943030 -0.806596 0.487175 17 6 0 -3.470915 -0.247075 -1.766974 18 6 0 2.659174 -0.984096 1.074748 19 6 0 -5.286094 -0.988994 0.207886 20 6 0 -4.810046 -0.419433 -2.100337 21 6 0 -3.204247 2.529780 1.300495 22 6 0 2.417776 -1.300076 2.383188 23 6 0 -5.695327 -0.787492 -1.100862 24 6 0 3.954256 -0.573956 0.498317 25 6 0 -2.799548 3.644631 -0.421999 26 6 0 5.152421 -0.726616 1.207271 27 6 0 3.990786 -0.017076 -0.785958 28 6 0 6.357905 -0.324092 0.655506 29 6 0 5.190861 0.386951 -1.349316 30 6 0 6.380036 0.235799 -0.627379 31 6 0 7.626273 0.652424 -1.204473 32 1 0 -1.530050 -1.997432 1.061940 33 1 0 -0.313462 1.081789 1.108067 34 1 0 -1.735773 0.429434 1.952776 35 1 0 -0.160513 -2.178893 -1.666716 36 1 0 -1.815202 -2.714683 -1.308042 37 1 0 -0.436356 -3.526934 -0.546341 38 1 0 -1.012989 1.183532 -1.365882 39 1 0 -2.758176 0.034139 -2.532321 40 1 0 -5.982967 -1.275854 0.984904 41 1 0 -5.163922 -0.272639 -3.113433 42 1 0 -3.613670 2.120683 2.212698 43 1 0 3.102706 -1.306881 3.218041 44 1 0 -2.867090 4.390576 -1.200650 45 1 0 5.152879 -1.174138 2.194861 46 1 0 3.064548 0.097176 -1.336331 47 1 0 7.280865 -0.447089 1.210473 48 1 0 5.210560 0.819777 -2.343032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599726 4.266360 6.292705 0.000000 5 N 5.073772 3.507203 6.083328 2.957229 0.000000 6 N 2.560109 5.326256 8.705822 3.094899 4.811224 7 N 5.960525 4.643840 6.400494 2.824449 1.353472 8 N 7.159348 4.714847 5.975907 4.773106 2.188169 9 N 9.347974 12.814225 15.748439 9.486942 11.059515 10 C 3.851014 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106912 6.372568 2.392343 3.829927 12 C 3.663065 2.940867 6.368566 2.407124 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855128 14 C 3.920846 4.114531 6.398566 2.824129 5.019519 15 C 1.745011 4.151605 7.839122 3.014470 4.311981 16 C 5.234332 1.352219 3.588364 3.734407 3.369815 17 C 6.251441 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247262 9.963068 4.362961 5.656509 19 C 6.542721 2.333202 2.343813 4.864702 4.395328 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943024 3.577841 5.813130 4.189381 1.340465 22 C 1.715535 6.006718 10.147156 5.111137 5.868187 23 C 7.497854 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622259 11.115917 5.148986 6.607338 25 C 7.097800 5.189490 6.301242 4.032845 2.089274 26 C 4.705541 8.724340 12.422928 6.530709 7.789609 27 C 4.968969 8.021223 11.039779 4.836132 6.610098 28 C 6.079533 9.992588 13.521731 7.446639 8.795500 29 C 6.287217 9.382407 12.256665 6.008147 7.765934 30 C 6.759387 10.288720 13.447099 7.223091 8.785672 31 C 8.190409 11.681614 14.707690 8.451542 10.023961 32 H 2.775224 2.359729 6.080348 3.304500 4.075687 33 H 3.334294 3.904266 7.419156 2.568787 2.075252 34 H 3.346351 2.317428 6.386275 3.352882 2.059637 35 H 4.388044 4.965862 6.944832 2.534698 5.202590 36 H 4.787521 3.923939 5.467593 3.116688 5.151465 37 H 3.827493 4.628443 7.092633 3.850436 5.928582 38 H 5.212849 4.584346 6.350538 0.972470 2.488775 39 H 6.458628 4.491695 4.493296 2.328694 3.847236 40 H 6.949122 2.570430 2.608404 5.836232 5.085644 41 H 8.353038 5.191088 2.597651 4.752837 5.391546 42 H 5.823233 3.153852 5.825013 4.845583 2.128019 43 H 2.452408 6.815831 11.105901 6.150695 6.683682 44 H 8.043793 6.191524 6.756472 4.633570 3.130130 45 H 4.439173 8.714827 12.667204 7.041127 8.081974 46 H 4.898321 7.387794 10.111642 3.882530 5.892301 47 H 6.780115 10.858916 14.518251 8.493392 9.731944 48 H 7.108277 9.845933 12.367099 6.148694 8.027107 6 7 8 9 10 6 N 0.000000 7 N 5.130416 0.000000 8 N 6.980273 2.254774 0.000000 9 N 7.612600 10.698687 12.768803 0.000000 10 C 3.203520 2.980902 4.424093 10.334668 0.000000 11 C 2.491470 4.471304 5.864696 10.046304 1.558366 12 C 3.551497 2.430230 3.603360 10.354053 1.549000 13 C 4.652256 3.361869 4.203358 11.780546 1.536038 14 C 3.034562 5.407054 6.926106 10.128072 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509523 4.205694 4.390065 12.886126 2.574283 17 C 5.475844 3.643986 4.509525 12.167821 2.548439 18 C 1.379295 6.027234 7.802874 6.864822 4.411317 19 C 6.842398 5.099839 4.860417 14.184479 3.864204 20 C 6.815353 4.634443 4.967491 13.524028 3.842684 21 C 6.049438 2.199937 1.323639 12.301724 3.533942 22 C 2.314179 6.502382 7.985303 7.766086 4.791724 23 C 7.380690 5.253367 5.111312 14.449862 4.328415 24 C 2.458250 6.739034 8.670084 5.389329 5.516186 25 C 6.440840 1.321879 1.355371 11.803515 4.085032 26 C 3.736047 7.974629 9.821647 4.831790 6.818990 27 C 2.841436 6.462332 8.566846 4.832301 5.547228 28 C 4.873874 8.821468 10.748202 3.509340 7.912316 29 C 4.224029 7.476204 9.610429 3.509752 6.841439 30 C 5.069689 8.600165 10.652773 2.595174 7.922888 31 C 6.470819 9.731215 11.799465 1.160001 9.244391 32 H 3.327965 4.961005 5.978791 10.940195 2.140744 33 H 2.964179 2.720437 4.198896 9.369006 2.164732 34 H 3.991400 3.305040 3.917085 10.998425 2.197746 35 H 2.808520 5.334669 7.110546 9.347435 2.830016 36 H 4.068644 5.512391 6.830453 11.091853 2.771330 37 H 3.274987 6.411618 7.883657 10.194419 3.500354 38 H 3.769555 1.992457 4.082284 9.653261 1.934936 39 H 5.247115 3.539388 4.825750 11.464115 2.713513 40 H 7.577892 5.922795 5.388319 15.027511 4.725740 41 H 7.554827 5.217767 5.568709 13.929970 4.711417 42 H 6.375457 3.227746 2.152861 12.897803 3.925031 43 H 3.356744 7.350509 8.732724 7.730686 5.807871 44 H 7.161979 2.101102 2.150413 12.002127 4.923945 45 H 4.091013 8.431124 10.131601 5.633758 7.126137 46 H 2.472602 5.647271 7.818217 5.649925 4.744661 47 H 5.836512 9.802475 11.669775 3.492126 8.900159 48 H 4.856447 7.560793 9.749231 3.492491 7.154478 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837528 4.492082 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411992 5.890263 4.293293 2.217677 19 C 4.447712 4.387821 2.448947 4.860638 5.831853 20 C 4.744811 4.797878 2.438521 4.689569 6.168729 21 C 4.829818 2.528380 3.456446 6.032856 5.414214 22 C 3.915454 4.551344 6.182100 4.770532 2.436309 23 C 5.075545 5.073219 2.792477 5.193528 6.529443 24 C 4.941083 5.523962 7.021231 5.352800 3.585984 25 C 5.612394 3.475187 4.082786 6.531282 6.171787 26 C 6.160072 6.703429 8.326686 6.588519 4.722498 27 C 5.226070 5.710823 7.009155 5.442387 4.126574 28 C 7.353986 7.817155 9.424485 7.674128 5.972502 29 C 6.587461 6.981243 8.277666 6.710276 5.511263 30 C 7.538428 7.938893 9.403984 7.727841 6.302862 31 C 8.919135 9.262553 10.705731 9.041843 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746492 1.088993 2.863170 4.224694 3.072734 35 H 2.167598 4.191682 3.541381 1.090545 2.755716 36 H 2.171107 4.245502 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780873 3.754882 39 H 3.755004 3.880101 2.130443 3.634373 4.939088 40 H 5.160538 5.068033 3.424298 5.641056 6.474511 41 H 5.625923 5.705837 3.422496 5.392473 7.024419 42 H 4.988063 2.864140 3.752882 6.272104 5.569385 43 H 4.950297 5.421942 7.181670 5.813771 3.495943 44 H 6.467500 4.458298 4.880756 7.254568 7.021125 45 H 6.338529 6.921028 8.607434 6.861650 4.845922 46 H 4.583199 5.063699 6.148131 4.728055 3.726660 47 H 8.289262 8.742837 10.415731 8.629949 6.866037 48 H 7.054664 7.380796 8.513494 7.064886 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796806 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512647 4.146251 6.839444 4.231979 4.779342 22 C 6.655692 7.280751 1.367527 8.011138 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900719 7.769913 1.475711 9.254224 9.142749 25 C 4.684823 4.171937 7.311840 5.296238 4.834825 26 C 9.124262 9.134441 2.510007 10.489528 10.501684 27 C 8.074010 7.529427 2.484058 9.380450 8.907532 28 C 10.313603 10.123243 3.780473 11.671554 11.503342 29 C 9.392829 8.694987 3.763681 10.681044 10.061433 30 C 10.435253 9.928397 4.269683 11.759948 11.305612 31 C 11.783004 11.147784 5.704833 13.092679 12.514531 32 H 2.751530 3.851423 4.310060 3.981736 4.821664 33 H 4.138269 4.472276 3.620159 5.461276 5.724229 34 H 2.923652 4.159918 4.699421 4.202542 5.157466 35 H 4.563977 3.834154 4.110207 5.585837 4.990179 36 H 3.375092 3.006841 5.356553 4.162106 3.855514 37 H 4.556881 4.632059 4.321604 5.525392 5.585753 38 H 3.997445 2.872092 4.913254 5.045398 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413923 4.632973 7.091062 4.060340 5.146434 43 H 7.572999 8.317816 2.212378 8.918187 9.575195 44 H 5.569291 4.710959 8.037670 6.064266 5.265046 45 H 9.262118 9.535481 2.740316 10.628005 10.875577 46 H 7.297132 6.558676 2.673346 8.561401 7.928418 47 H 11.252921 11.158224 4.654763 12.618530 12.536042 48 H 9.718199 8.765730 4.630848 10.952561 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793359 8.844421 0.000000 24 C 7.843522 2.537865 9.783528 0.000000 25 C 2.091330 7.716196 5.337612 8.016066 0.000000 26 C 8.969209 3.031487 11.090753 1.400543 9.219335 27 C 7.912538 3.763500 9.721805 1.400290 7.723289 28 C 9.999768 4.411581 12.189338 2.421708 10.038462 29 C 9.060412 4.946478 10.952175 2.422041 8.678654 30 C 10.041789 5.207872 12.127889 2.794155 9.794237 31 C 11.273842 6.619064 13.399594 4.229328 10.874894 32 H 4.832752 4.221058 4.846772 5.693994 5.970475 33 H 3.238880 3.841728 6.110487 4.618084 3.884570 34 H 2.644493 4.519782 5.146230 5.958075 4.136263 35 H 6.343522 4.880739 5.735012 4.918791 6.513621 36 H 6.019825 5.791752 4.337321 6.413446 6.495758 37 H 6.910558 4.656941 5.955570 5.393409 7.551919 38 H 3.704533 5.656322 5.087186 5.589053 3.184292 39 H 4.595398 7.261738 3.369126 7.389944 4.182203 40 H 4.722683 8.516353 2.161401 9.973857 6.026998 41 H 5.583604 9.420754 2.144272 9.812069 5.308398 42 H 1.080324 6.936066 4.875496 8.214237 3.150689 43 H 7.627228 1.079887 9.814687 2.942655 8.520796 44 H 3.135597 8.553200 5.900955 8.606035 1.080414 45 H 9.184795 2.744470 11.344375 2.162216 9.659689 46 H 7.222756 4.025599 8.807582 2.146609 6.914337 47 H 10.899882 5.074690 13.184828 3.404349 11.000993 48 H 9.327829 5.884775 11.093452 3.405005 8.708157 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149485 8.073729 7.527954 8.391101 33 H 5.758128 4.829222 6.832895 6.067875 6.966375 34 H 7.024203 6.363451 8.231545 7.673583 8.518277 35 H 6.212581 4.762611 7.163991 5.943189 7.049095 36 H 7.669874 6.423329 8.739000 7.662034 8.736737 37 H 6.492408 5.654742 7.606880 6.901365 7.786394 38 H 6.948529 5.178371 7.790315 6.254804 7.490020 39 H 8.782985 6.971434 9.664031 8.044325 9.336829 40 H 11.151142 10.207655 12.381902 11.535508 12.558997 41 H 11.193816 9.449398 12.122708 10.524672 11.819558 42 H 9.271588 8.449242 10.384319 9.654716 10.559024 43 H 2.929374 4.299336 4.257791 5.300020 5.282803 44 H 9.813068 8.162710 10.524920 8.998984 10.153825 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280796 3.311165 0.000000 34 H 9.882603 2.593374 1.778220 0.000000 35 H 8.298437 3.058451 4.284257 4.731335 0.000000 36 H 10.024450 2.492503 4.744049 4.530420 1.775871 37 H 9.105282 2.474290 4.898214 4.856636 1.774414 38 H 8.657077 4.034873 2.572958 3.479162 3.481827 39 H 10.487241 4.307468 4.508505 4.617105 3.520602 40 H 13.918443 4.511660 6.141412 4.677975 6.461234 41 H 12.964913 5.797730 6.571339 6.157238 5.546251 42 H 11.839306 4.756531 3.631926 2.540548 6.742441 43 H 6.622701 5.156362 4.672038 5.294012 5.938843 44 H 11.139321 6.907506 4.774858 5.187931 7.120443 45 H 4.583610 6.828094 6.012587 7.076974 6.644805 46 H 4.597284 5.590118 4.284331 5.828524 3.961144 47 H 2.675855 8.947505 7.747371 9.089502 8.164034 48 H 2.675816 8.060170 6.518708 8.176666 6.188526 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815874 0.000000 39 H 3.153424 4.692144 2.393191 0.000000 40 H 4.969717 6.178752 6.022911 4.948357 0.000000 41 H 4.520723 6.287311 4.733352 2.493877 4.298097 42 H 6.245867 7.042954 4.521949 5.253641 4.319435 43 H 6.830312 5.623537 6.644806 8.319551 9.356139 44 H 7.183502 8.308042 3.708117 4.556726 6.825963 45 H 7.949701 6.655026 7.500361 9.294674 11.201848 46 H 5.631990 5.100450 4.219875 5.944617 9.440915 47 H 9.706870 8.492782 8.836545 10.724850 13.291613 48 H 7.932525 7.349127 6.310286 8.009607 11.864312 41 42 43 44 45 41 H 0.000000 42 H 6.041435 0.000000 43 H 10.463955 7.607143 0.000000 44 H 5.538931 4.166622 9.360786 0.000000 45 H 11.637313 9.365284 2.295153 10.335156 0.000000 46 H 8.426303 7.828715 4.766040 7.323662 4.294960 47 H 13.175709 11.237829 4.714508 11.497718 2.454780 48 H 10.460248 10.015691 6.315953 8.905284 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972881592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551723070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000003430 -0.000002317 2 9 0.000000389 -0.000002297 -0.000000363 3 9 -0.000000412 0.000002017 0.000000447 4 8 -0.000000270 0.000001664 0.000000618 5 7 0.000000205 -0.000000884 0.000003376 6 7 0.000000015 -0.000000385 -0.000001575 7 7 -0.000000145 0.000000528 0.000004174 8 7 0.000000343 -0.000000700 0.000005643 9 7 -0.000000405 0.000001921 -0.000000555 10 6 -0.000000040 0.000000154 0.000000226 11 6 0.000000042 -0.000000401 -0.000001805 12 6 0.000000316 -0.000001342 0.000001482 13 6 -0.000000128 0.000000658 0.000000307 14 6 -0.000000289 0.000001205 -0.000003062 15 6 0.000000201 -0.000001283 -0.000001911 16 6 0.000000216 -0.000000539 -0.000000061 17 6 -0.000000431 0.000002427 0.000000561 18 6 0.000000298 -0.000001509 -0.000001767 19 6 -0.000000107 -0.000000162 -0.000000066 20 6 -0.000000482 0.000002893 0.000000670 21 6 0.000000426 -0.000001764 0.000004181 22 6 0.000000537 -0.000003307 -0.000002238 23 6 -0.000000163 0.000001590 0.000000520 24 6 0.000000094 -0.000000826 -0.000001606 25 6 0.000000020 0.000000702 0.000005616 26 6 0.000000227 -0.000001738 -0.000002097 27 6 -0.000000165 0.000000862 -0.000000770 28 6 0.000000137 -0.000001081 -0.000001861 29 6 -0.000000318 0.000001610 -0.000000559 30 6 -0.000000171 0.000000580 -0.000000978 31 6 -0.000000123 0.000001401 -0.000000870 32 1 0.000000191 -0.000001431 -0.000002162 33 1 0.000000310 -0.000001491 0.000001638 34 1 0.000000458 -0.000002576 0.000001100 35 1 -0.000000443 0.000002186 -0.000002747 36 1 -0.000000391 0.000001749 -0.000003080 37 1 -0.000000207 0.000000701 -0.000004482 38 1 -0.000000265 0.000001815 0.000001938 39 1 -0.000000589 0.000003401 0.000000808 40 1 0.000000228 -0.000001166 -0.000000166 41 1 -0.000000720 0.000004247 0.000000974 42 1 0.000000562 -0.000002880 0.000003802 43 1 0.000000729 -0.000004399 -0.000002350 44 1 -0.000000164 0.000001645 0.000006637 45 1 0.000000493 -0.000003145 -0.000002627 46 1 -0.000000303 0.000001689 -0.000000461 47 1 0.000000282 -0.000001874 -0.000002187 48 1 -0.000000512 0.000002966 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000036 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 DE= 1.96D-11 DEPred=-1.52D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00319 0.00363 0.00497 0.00560 Eigenvalues --- 0.00721 0.00925 0.01185 0.01477 0.01542 Eigenvalues --- 0.01686 0.01838 0.01933 0.02087 0.02102 Eigenvalues --- 0.02149 0.02161 0.02165 0.02196 0.02203 Eigenvalues --- 0.02214 0.02215 0.02217 0.02246 0.02258 Eigenvalues --- 0.02269 0.02280 0.02288 0.02316 0.02469 Eigenvalues --- 0.02512 0.02579 0.02705 0.03413 0.03883 Eigenvalues --- 0.04948 0.05129 0.05314 0.05566 0.05611 Eigenvalues --- 0.05689 0.06008 0.06493 0.06567 0.06984 Eigenvalues --- 0.07668 0.08305 0.08388 0.09345 0.12381 Eigenvalues --- 0.14685 0.15201 0.15564 0.15955 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16006 Eigenvalues --- 0.16035 0.16073 0.16151 0.16406 0.17134 Eigenvalues --- 0.17507 0.19395 0.20552 0.21966 0.22261 Eigenvalues --- 0.22788 0.23101 0.23277 0.23886 0.24001 Eigenvalues --- 0.24220 0.24718 0.24832 0.24969 0.25096 Eigenvalues --- 0.25283 0.25789 0.25889 0.26509 0.27311 Eigenvalues --- 0.28210 0.28927 0.29619 0.30434 0.31860 Eigenvalues --- 0.32509 0.32736 0.33717 0.34476 0.34517 Eigenvalues --- 0.34537 0.34599 0.34692 0.34859 0.35100 Eigenvalues --- 0.35447 0.35490 0.35543 0.35585 0.35659 Eigenvalues --- 0.35744 0.35776 0.36020 0.36065 0.36204 Eigenvalues --- 0.36408 0.40424 0.41341 0.42123 0.42656 Eigenvalues --- 0.43091 0.43506 0.44333 0.45811 0.46200 Eigenvalues --- 0.46531 0.46834 0.47484 0.47698 0.47884 Eigenvalues --- 0.47947 0.49075 0.49868 0.50191 0.51903 Eigenvalues --- 0.52530 0.53629 0.54957 0.56375 0.61114 Eigenvalues --- 0.64676 0.65409 1.28721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.89069389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93550106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 -0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 -0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02788 D11 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0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.734708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700891 2.596250 2 9 0 -3.549672 -1.000734 1.766275 3 9 0 -6.991793 -0.957077 -1.399282 4 8 0 -0.814824 0.236766 -1.265396 5 7 0 -2.119571 2.019194 0.700766 6 7 0 1.555876 -1.052532 0.249818 7 7 0 -1.849178 2.725830 -0.421482 8 7 0 -3.659158 3.572178 0.623347 9 7 0 8.633501 0.989686 -1.670667 10 6 0 -1.514223 -0.222249 -0.134408 11 6 0 -0.878660 -1.580660 0.289016 12 6 0 -1.367550 0.817611 1.004265 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819003 -2.561792 -0.886262 15 6 0 0.489605 -1.408125 0.897899 16 6 0 -3.943030 -0.806588 0.487184 17 6 0 -3.470919 -0.247094 -1.766973 18 6 0 2.659171 -0.984100 1.074750 19 6 0 -5.286095 -0.988985 0.207900 20 6 0 -4.810051 -0.419454 -2.100331 21 6 0 -3.204229 2.529796 1.300472 22 6 0 2.417777 -1.300087 2.383189 23 6 0 -5.695330 -0.787499 -1.100849 24 6 0 3.954251 -0.573954 0.498320 25 6 0 -2.799531 3.644629 -0.422035 26 6 0 5.152425 -0.726682 1.207245 27 6 0 3.990771 -0.016999 -0.785922 28 6 0 6.357908 -0.324149 0.655483 29 6 0 5.190845 0.387037 -1.349277 30 6 0 6.380028 0.235818 -0.627368 31 6 0 7.626265 0.652451 -1.204459 32 1 0 -1.530055 -1.997429 1.061949 33 1 0 -0.313452 1.081789 1.108047 34 1 0 -1.735763 0.429448 1.952766 35 1 0 -0.160519 -2.178915 -1.666706 36 1 0 -1.815209 -2.714697 -1.308026 37 1 0 -0.436364 -3.526947 -0.546320 38 1 0 -1.012988 1.183512 -1.365901 39 1 0 -2.758180 0.034109 -2.532325 40 1 0 -5.982967 -1.275835 0.984924 41 1 0 -5.163929 -0.272671 -3.113427 42 1 0 -3.613650 2.120710 2.212680 43 1 0 3.102709 -1.306891 3.218040 44 1 0 -2.867073 4.390568 -1.200692 45 1 0 5.152890 -1.174267 2.194807 46 1 0 3.064525 0.097304 -1.336272 47 1 0 7.280875 -0.447200 1.210426 48 1 0 5.210536 0.819922 -2.342967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599734 4.266360 6.292705 0.000000 5 N 5.073786 3.507202 6.083333 2.957229 0.000000 6 N 2.560109 5.326251 8.705819 3.094896 4.811212 7 N 5.960539 4.643839 6.400499 2.824449 1.353472 8 N 7.159362 4.714848 5.975920 4.773108 2.188169 9 N 9.347971 12.814213 15.748440 9.486937 11.059482 10 C 3.851021 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106913 6.372566 2.392343 3.829927 12 C 3.663078 2.940866 6.368568 2.407124 1.449637 13 C 5.014884 2.369896 4.133600 2.419628 2.855130 14 C 3.920839 4.114536 6.398565 2.824126 5.019519 15 C 1.745011 4.151603 7.839120 3.014472 4.311980 16 C 5.234333 1.352219 3.588364 3.734407 3.369816 17 C 6.251443 3.613587 3.610516 2.746004 3.612747 18 C 2.534318 6.247257 9.963066 4.362962 5.656502 19 C 6.542720 2.333202 2.343813 4.864702 4.395331 20 C 7.400210 4.108172 2.353828 4.133954 4.586047 21 C 5.943037 3.577841 5.813139 4.189382 1.340465 22 C 1.715535 6.006716 10.147154 5.111144 5.868193 23 C 7.497852 3.587439 1.341132 4.989543 4.889724 24 C 3.981576 7.622251 11.115915 5.148984 6.607323 25 C 7.097815 5.189490 6.301251 4.032846 2.089274 26 C 4.705541 8.724340 12.422926 6.530715 7.789626 27 C 4.968966 8.021204 11.039776 4.836117 6.610037 28 C 6.079533 9.992586 13.521730 7.446643 8.795508 29 C 6.287213 9.382388 12.256663 6.008134 7.765873 30 C 6.759384 10.288709 13.447098 7.223086 8.785645 31 C 8.190407 11.681603 14.707690 8.451537 10.023930 32 H 2.775223 2.359731 6.080343 3.304499 4.075689 33 H 3.334310 3.904265 7.419158 2.568787 2.075252 34 H 3.346362 2.317426 6.386276 3.352882 2.059637 35 H 4.388039 4.965866 6.944833 2.534695 5.202588 36 H 4.787516 3.923946 5.467593 3.116685 5.151467 37 H 3.827482 4.628448 7.092631 3.850433 5.928582 38 H 5.212860 4.584345 6.350538 0.972470 2.488775 39 H 6.458630 4.491694 4.493296 2.328694 3.847241 40 H 6.949120 2.570431 2.608404 5.836232 5.085646 41 H 8.353038 5.191087 2.597651 4.752838 5.391552 42 H 5.823244 3.153852 5.825022 4.845583 2.128019 43 H 2.452409 6.815829 11.105899 6.150702 6.683690 44 H 8.043807 6.191524 6.756483 4.633571 3.130130 45 H 4.439175 8.714834 12.667200 7.041138 8.082019 46 H 4.898316 7.387766 10.111638 3.882502 5.892201 47 H 6.780116 10.858919 14.518251 8.493400 9.731970 48 H 7.108273 9.845907 12.367097 6.148674 8.027018 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980261 2.254773 0.000000 9 N 7.612601 10.698655 12.768761 0.000000 10 C 3.203515 2.980902 4.424095 10.334659 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551485 2.430230 3.603360 10.354028 1.549000 13 C 4.652253 3.361870 4.203363 11.780540 1.536038 14 C 3.034567 5.407053 6.926109 10.128086 2.553835 15 C 1.297455 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205694 4.390070 12.886119 2.574283 17 C 5.475842 3.643990 4.509534 12.167821 2.548439 18 C 1.379295 6.027230 7.802867 6.864821 4.411315 19 C 6.842394 5.099840 4.860424 14.184474 3.864204 20 C 6.815351 4.634448 4.967504 13.524029 3.842684 21 C 6.049425 2.199936 1.323639 12.301686 3.533943 22 C 2.314179 6.502391 7.985308 7.766083 4.791727 23 C 7.380687 5.253371 5.111323 14.449861 4.328415 24 C 2.458250 6.739021 8.670067 5.389328 5.516181 25 C 6.440829 1.321879 1.355371 11.803476 4.085033 26 C 3.736042 7.974649 9.821667 4.831790 6.818994 27 C 2.841443 6.462269 8.566776 4.832301 5.547211 28 C 4.873871 8.821479 10.748210 3.509339 7.912317 29 C 4.224033 7.476140 9.610355 3.509752 6.841423 30 C 5.069689 8.600138 10.652739 2.595174 7.922881 31 C 6.470819 9.731185 11.799426 1.160001 9.244383 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964164 2.720438 4.198896 9.368976 2.164731 34 H 3.991389 3.305040 3.917085 10.998399 2.197746 35 H 2.808525 5.334667 7.110547 9.347450 2.830016 36 H 4.068648 5.512391 6.830458 11.091867 2.771330 37 H 3.274994 6.411618 7.883660 10.194439 3.500353 38 H 3.769550 1.992457 4.082285 9.653249 1.934935 39 H 5.247113 3.539394 4.825760 11.464117 2.713513 40 H 7.577889 5.922796 5.388325 15.027504 4.725740 41 H 7.554825 5.217773 5.568723 13.929974 4.711417 42 H 6.375444 3.227746 2.152861 12.897764 3.925032 43 H 3.356744 7.350520 8.732731 7.730679 5.807876 44 H 7.161968 2.101102 2.150413 12.002087 4.923946 45 H 4.091003 8.431173 10.131654 5.633759 7.126147 46 H 2.472615 5.647164 7.818106 5.649926 4.744631 47 H 5.836507 9.802505 11.669807 3.492125 8.900165 48 H 4.856455 7.560697 9.749123 3.492492 7.154455 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837530 4.492080 17 C 3.567252 3.638340 1.394849 3.628517 4.912767 18 C 3.672808 4.411986 5.890262 4.293294 2.217677 19 C 4.447711 4.387822 2.448947 4.860640 5.831851 20 C 4.744808 4.797880 2.438521 4.689567 6.168728 21 C 4.829820 2.528380 3.456449 6.032858 5.414212 22 C 3.915454 4.551349 6.182101 4.770529 2.436309 23 C 5.075543 5.073221 2.792477 5.193528 6.529441 24 C 4.941083 5.523948 7.021227 5.352805 3.585983 25 C 5.612395 3.475188 4.082790 6.531283 6.171788 26 C 6.160066 6.703441 8.326688 6.588501 4.722494 27 C 5.226077 5.710775 7.009144 5.442422 4.126577 28 C 7.353982 7.817159 9.424485 7.674117 5.972499 29 C 6.587467 6.981196 8.277655 6.710308 5.511266 30 C 7.538429 7.938872 9.403979 7.727852 6.302862 31 C 8.919137 9.262529 10.705726 9.041855 7.719960 32 H 1.093361 2.820316 2.635200 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624639 34 H 2.746493 1.088993 2.863170 4.224695 3.072732 35 H 2.167598 4.191680 3.541383 1.090545 2.755716 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163664 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424312 2.713550 3.780871 3.754884 39 H 3.755001 3.880103 2.130443 3.634368 4.939087 40 H 5.160538 5.068033 3.424298 5.641059 6.474509 41 H 5.625920 5.705839 3.422496 5.392469 7.024417 42 H 4.988065 2.864140 3.752885 6.272106 5.569383 43 H 4.950297 5.421948 7.181672 5.813768 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021126 45 H 6.338517 6.921062 8.607439 6.861611 4.845914 46 H 4.583212 5.063620 6.148113 4.728117 3.726667 47 H 8.289255 8.742855 10.415735 8.629926 6.866032 48 H 7.054675 7.380730 8.513479 7.064936 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796806 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512651 4.146258 6.839436 4.231985 4.779351 22 C 6.655691 7.280753 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900715 7.769912 1.475711 9.254220 9.142748 25 C 4.684826 4.171946 7.311835 5.296244 4.834836 26 C 9.124262 9.134442 2.510006 10.489527 10.501684 27 C 8.073997 7.529423 2.484057 9.380441 8.907530 28 C 10.313602 10.123244 3.780473 11.671553 11.503343 29 C 9.392816 8.694983 3.763681 10.681034 10.061432 30 C 10.435246 9.928397 4.269682 11.759942 11.305612 31 C 11.782997 11.147784 5.704832 13.092673 12.514532 32 H 2.751528 3.851418 4.310060 3.981733 4.821659 33 H 4.138269 4.472277 3.620152 5.461277 5.724231 34 H 2.923652 4.159919 4.699413 4.202542 5.157467 35 H 4.563980 3.834153 4.110208 5.585840 4.990178 36 H 3.375097 3.006837 5.356554 4.162110 3.855511 37 H 4.556883 4.632056 4.321606 5.525394 5.585749 38 H 3.997445 2.872092 4.913255 5.045397 4.186474 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413927 4.632980 7.091052 4.060346 5.146442 43 H 7.572999 8.317818 2.212377 8.918185 9.575196 44 H 5.569294 4.710968 8.037666 6.064272 5.265057 45 H 9.262122 9.535482 2.740314 10.628007 10.875575 46 H 7.297112 6.558669 2.673345 8.561387 7.928415 47 H 11.252923 11.158227 4.654763 12.618531 12.536043 48 H 9.718181 8.765725 4.630847 10.952548 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888195 0.000000 23 C 4.793367 8.844420 0.000000 24 C 7.843504 2.537864 9.783526 0.000000 25 C 2.091330 7.716203 5.337621 8.016051 0.000000 26 C 8.969226 3.031491 11.090753 1.400543 9.219356 27 C 7.912473 3.763494 9.721800 1.400290 7.723220 28 C 9.999774 4.411582 12.189338 2.421708 10.038473 29 C 9.060345 4.946473 10.952171 2.422041 8.678583 30 C 10.041758 5.207869 12.127887 2.794155 9.794206 31 C 11.273806 6.619061 13.399593 4.229327 10.874858 32 H 4.832754 4.221058 4.846767 5.693994 5.970477 33 H 3.238880 3.841735 6.110489 4.618067 3.884571 34 H 2.644493 4.519784 5.146231 5.958061 4.136263 35 H 6.343522 4.880736 5.735013 4.918797 6.513621 36 H 6.019829 5.791749 4.337321 6.413450 6.495761 37 H 6.910560 4.656935 5.955569 5.393417 7.551921 38 H 3.704533 5.656331 5.087186 5.589050 3.184293 39 H 4.595405 7.261741 3.369126 7.389945 4.182212 40 H 4.722687 8.516350 2.161401 9.973852 6.027003 41 H 5.583614 9.420755 2.144272 9.812070 5.308410 42 H 1.080324 6.936067 4.875504 8.214218 3.150689 43 H 7.627234 1.079887 9.814686 2.942651 8.520806 44 H 3.135597 8.553209 5.900965 8.606020 1.080414 45 H 9.184844 2.744479 11.344374 2.162215 9.659742 46 H 7.222653 4.025590 8.807575 2.146609 6.914225 47 H 10.899910 5.074694 13.184829 3.404348 11.001027 48 H 9.327732 5.884768 11.093447 3.405004 8.708049 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527959 8.391102 33 H 5.758144 4.829160 6.832900 6.067817 6.966349 34 H 7.024213 6.363404 8.231547 7.673538 8.518254 35 H 6.212563 4.762653 7.163980 5.943228 7.049107 36 H 7.669858 6.423361 8.738990 7.662066 8.736747 37 H 6.492383 5.654791 7.606864 6.901412 7.786410 38 H 6.948543 5.178340 7.790324 6.254774 7.490010 39 H 8.782987 6.971433 9.664033 8.044325 9.336830 40 H 11.151141 10.207644 12.381899 11.535497 12.558990 41 H 11.193815 9.449401 12.122709 10.524675 11.819560 42 H 9.271603 8.449179 10.384324 9.654651 10.558992 43 H 2.929381 4.299324 4.257793 5.300008 5.282797 44 H 9.813091 8.162640 10.524933 8.998910 10.153794 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280768 3.311167 0.000000 34 H 9.882579 2.593376 1.778220 0.000000 35 H 8.298451 3.058451 4.284253 4.731334 0.000000 36 H 10.024462 2.492503 4.744048 4.530422 1.775870 37 H 9.105300 2.474290 4.898212 4.856637 1.774414 38 H 8.657065 4.034873 2.572959 3.479162 3.481824 39 H 10.487243 4.307464 4.508507 4.617106 3.520599 40 H 13.918436 4.511658 6.141412 4.677975 6.461238 41 H 12.964917 5.797723 6.571342 6.157240 5.546249 42 H 11.839270 4.756534 3.631925 2.540548 6.742442 43 H 6.622694 5.156362 4.672046 5.294016 5.938840 44 H 11.139285 6.907508 4.774858 5.187931 7.120443 45 H 4.583611 6.828082 6.012631 7.077007 6.644765 46 H 4.597285 5.590128 4.284231 5.828453 3.961220 47 H 2.675854 8.947499 7.747393 9.089519 8.164011 48 H 2.675816 8.060179 6.518628 8.176604 6.188584 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815872 0.000000 39 H 3.153417 4.692138 2.393192 0.000000 40 H 4.969723 6.178755 6.022910 4.948357 0.000000 41 H 4.520718 6.287306 4.733352 2.493877 4.298097 42 H 6.245872 7.042957 4.521949 5.253647 4.319440 43 H 6.830309 5.623530 6.644817 8.319556 9.356136 44 H 7.183504 8.308043 3.708117 4.556736 6.825967 45 H 7.949665 6.654971 7.500388 9.294675 11.201850 46 H 5.632048 5.100534 4.219816 5.944614 9.440899 47 H 9.706848 8.492749 8.836564 10.724854 13.291614 48 H 7.932574 7.349197 6.310238 8.009606 11.864297 41 42 43 44 45 41 H 0.000000 42 H 6.041445 0.000000 43 H 10.463957 7.607146 0.000000 44 H 5.538945 4.166622 9.360797 0.000000 45 H 11.637310 9.365330 2.295177 10.335211 0.000000 46 H 8.426306 7.828618 4.766024 7.323548 4.294959 47 H 13.175710 11.237854 4.714516 11.497754 2.454782 48 H 10.460253 10.015599 6.315938 8.905170 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975325243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554166734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000530 -0.000003540 -0.000002370 2 9 0.000000389 -0.000002273 -0.000000357 3 9 -0.000000407 0.000002033 0.000000452 4 8 -0.000000364 0.000001751 0.000000562 5 7 -0.000000031 -0.000000871 0.000003268 6 7 -0.000000069 -0.000000529 -0.000001561 7 7 0.000000179 0.000000583 0.000004055 8 7 0.000000268 -0.000000914 0.000005732 9 7 -0.000000462 0.000001906 -0.000000541 10 6 -0.000000029 0.000000145 0.000000294 11 6 0.000000039 -0.000000346 -0.000001763 12 6 0.000000284 -0.000001367 0.000001408 13 6 -0.000000140 0.000000689 0.000000202 14 6 -0.000000276 0.000001128 -0.000003142 15 6 0.000000270 -0.000001157 -0.000001897 16 6 0.000000243 -0.000000531 -0.000000009 17 6 -0.000000446 0.000002458 0.000000569 18 6 0.000000239 -0.000001450 -0.000001775 19 6 -0.000000136 -0.000000158 -0.000000087 20 6 -0.000000456 0.000002885 0.000000679 21 6 0.000000459 -0.000001606 0.000004314 22 6 0.000000568 -0.000003311 -0.000002130 23 6 -0.000000162 0.000001570 0.000000522 24 6 0.000000139 -0.000000852 -0.000001561 25 6 0.000000024 0.000000533 0.000005718 26 6 0.000000302 -0.000001767 -0.000002095 27 6 -0.000000204 0.000000935 -0.000000878 28 6 0.000000032 -0.000001105 -0.000001784 29 6 -0.000000221 0.000001565 -0.000000501 30 6 -0.000000119 0.000000652 -0.000001120 31 6 -0.000000136 0.000001394 -0.000000834 32 1 0.000000218 -0.000001433 -0.000002145 33 1 0.000000298 -0.000001475 0.000001629 34 1 0.000000445 -0.000002571 0.000001084 35 1 -0.000000458 0.000002181 -0.000002705 36 1 -0.000000379 0.000001749 -0.000003070 37 1 -0.000000216 0.000000697 -0.000004483 38 1 -0.000000226 0.000001852 0.000001917 39 1 -0.000000558 0.000003418 0.000000825 40 1 0.000000235 -0.000001180 -0.000000162 41 1 -0.000000739 0.000004260 0.000000966 42 1 0.000000537 -0.000002834 0.000003772 43 1 0.000000740 -0.000004397 -0.000002351 44 1 -0.000000152 0.000001647 0.000006618 45 1 0.000000479 -0.000003074 -0.000002601 46 1 -0.000000305 0.000001623 -0.000000484 47 1 0.000000292 -0.000001825 -0.000002147 48 1 -0.000000516 0.000002915 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001825 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 0.000000043 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= 1.14D-11 DEPred=-1.73D-11 R=-6.55D-01 Trust test=-6.55D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00191 0.00317 0.00352 0.00520 0.00559 Eigenvalues --- 0.00722 0.00920 0.01201 0.01475 0.01542 Eigenvalues --- 0.01692 0.01840 0.01933 0.02084 0.02102 Eigenvalues --- 0.02150 0.02161 0.02165 0.02197 0.02203 Eigenvalues --- 0.02214 0.02215 0.02217 0.02246 0.02258 Eigenvalues --- 0.02269 0.02281 0.02288 0.02317 0.02471 Eigenvalues --- 0.02513 0.02582 0.02708 0.03343 0.03887 Eigenvalues --- 0.04949 0.05148 0.05306 0.05561 0.05611 Eigenvalues --- 0.05690 0.05993 0.06482 0.06554 0.07009 Eigenvalues --- 0.07665 0.08333 0.08426 0.09340 0.12387 Eigenvalues --- 0.14643 0.15304 0.15585 0.15955 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16035 0.16072 0.16154 0.16419 0.17137 Eigenvalues --- 0.17525 0.19413 0.20538 0.21971 0.22245 Eigenvalues --- 0.22784 0.23036 0.23280 0.23883 0.24034 Eigenvalues --- 0.24209 0.24718 0.24852 0.24979 0.25118 Eigenvalues --- 0.25284 0.25805 0.25877 0.26530 0.27278 Eigenvalues --- 0.28235 0.28934 0.29635 0.30617 0.31880 Eigenvalues --- 0.32504 0.32823 0.33689 0.34515 0.34521 Eigenvalues --- 0.34558 0.34626 0.34729 0.34876 0.35095 Eigenvalues --- 0.35453 0.35490 0.35549 0.35586 0.35656 Eigenvalues --- 0.35740 0.35781 0.36022 0.36068 0.36217 Eigenvalues --- 0.36417 0.40380 0.41502 0.42121 0.42658 Eigenvalues --- 0.43126 0.43510 0.44285 0.45790 0.46320 Eigenvalues --- 0.46540 0.46841 0.47488 0.47697 0.47883 Eigenvalues --- 0.47953 0.49035 0.49878 0.50124 0.51967 Eigenvalues --- 0.52526 0.53624 0.54943 0.56377 0.61184 Eigenvalues --- 0.64828 0.65382 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.38107584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90972325D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.075757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700878 2.596247 2 9 0 -3.549676 -1.000757 1.766263 3 9 0 -6.991787 -0.957070 -1.399303 4 8 0 -0.814822 0.236789 -1.265383 5 7 0 -2.119585 2.019190 0.700792 6 7 0 1.555881 -1.052531 0.249814 7 7 0 -1.849190 2.725839 -0.421447 8 7 0 -3.659184 3.572162 0.623381 9 7 0 8.633512 0.989647 -1.670687 10 6 0 -1.514224 -0.222242 -0.134404 11 6 0 -0.878657 -1.580654 0.289009 12 6 0 -1.367559 0.817607 1.004282 13 6 0 -2.998774 -0.433034 -0.467703 14 6 0 -0.818996 -2.561776 -0.886277 15 6 0 0.489608 -1.408120 0.897894 16 6 0 -3.943030 -0.806596 0.487174 17 6 0 -3.470914 -0.247073 -1.766974 18 6 0 2.659174 -0.984095 1.074748 19 6 0 -5.286094 -0.988994 0.207884 20 6 0 -4.810045 -0.419432 -2.100339 21 6 0 -3.204250 2.529777 1.300498 22 6 0 2.417776 -1.300074 2.383188 23 6 0 -5.695326 -0.787492 -1.100864 24 6 0 3.954256 -0.573956 0.498316 25 6 0 -2.799551 3.644631 -0.421995 26 6 0 5.152420 -0.726610 1.207274 27 6 0 3.990788 -0.017084 -0.785962 28 6 0 6.357905 -0.324086 0.655508 29 6 0 5.190863 0.386941 -1.349321 30 6 0 6.380037 0.235797 -0.627381 31 6 0 7.626274 0.652420 -1.204475 32 1 0 -1.530050 -1.997432 1.061939 33 1 0 -0.313463 1.081789 1.108069 34 1 0 -1.735773 0.429432 1.952777 35 1 0 -0.160512 -2.178891 -1.666717 36 1 0 -1.815202 -2.714680 -1.308043 37 1 0 -0.436355 -3.526933 -0.546343 38 1 0 -1.012989 1.183535 -1.365879 39 1 0 -2.758174 0.034142 -2.532321 40 1 0 -5.982968 -1.275856 0.984901 41 1 0 -5.163921 -0.272637 -3.113434 42 1 0 -3.613673 2.120679 2.212700 43 1 0 3.102706 -1.306878 3.218041 44 1 0 -2.867094 4.390577 -1.200645 45 1 0 5.152878 -1.174125 2.194866 46 1 0 3.064550 0.097162 -1.336337 47 1 0 7.280864 -0.447078 1.210478 48 1 0 5.210563 0.819761 -2.343039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599725 4.266360 6.292705 0.000000 5 N 5.073770 3.507202 6.083328 2.957229 0.000000 6 N 2.560109 5.326257 8.705822 3.094899 4.811226 7 N 5.960523 4.643839 6.400494 2.824450 1.353472 8 N 7.159346 4.714845 5.975905 4.773106 2.188169 9 N 9.347974 12.814227 15.748439 9.486943 11.059519 10 C 3.851013 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106913 6.372568 2.392343 3.829927 12 C 3.663063 2.940867 6.368567 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419628 2.855128 14 C 3.920846 4.114531 6.398565 2.824129 5.019519 15 C 1.745011 4.151605 7.839122 3.014470 4.311981 16 C 5.234332 1.352219 3.588364 3.734407 3.369815 17 C 6.251440 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247263 9.963068 4.362960 5.656509 19 C 6.542722 2.333202 2.343813 4.864702 4.395328 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943022 3.577839 5.813129 4.189381 1.340465 22 C 1.715535 6.006719 10.147156 5.111136 5.868186 23 C 7.497854 3.587439 1.341131 4.989543 4.889719 24 C 3.981577 7.622260 11.115917 5.148985 6.607340 25 C 7.097798 5.189488 6.301240 4.032845 2.089274 26 C 4.705541 8.724340 12.422928 6.530708 7.789608 27 C 4.968969 8.021226 11.039779 4.836133 6.610106 28 C 6.079533 9.992588 13.521731 7.446638 8.795500 29 C 6.287217 9.382409 12.256665 6.008149 7.765942 30 C 6.759387 10.288722 13.447099 7.223091 8.785676 31 C 8.190410 11.681616 14.707690 8.451542 10.023965 32 H 2.775225 2.359730 6.080349 3.304500 4.075687 33 H 3.334292 3.904266 7.419156 2.568786 2.075252 34 H 3.346348 2.317428 6.386276 3.352882 2.059637 35 H 4.388045 4.965862 6.944832 2.534699 5.202590 36 H 4.787522 3.923939 5.467592 3.116689 5.151465 37 H 3.827494 4.628442 7.092632 3.850436 5.928582 38 H 5.212847 4.584346 6.350538 0.972470 2.488776 39 H 6.458627 4.491695 4.493296 2.328694 3.847237 40 H 6.949122 2.570431 2.608404 5.836232 5.085643 41 H 8.353038 5.191088 2.597651 4.752837 5.391546 42 H 5.823230 3.153849 5.825012 4.845583 2.128019 43 H 2.452408 6.815831 11.105901 6.150693 6.683681 44 H 8.043791 6.191522 6.756470 4.633570 3.130130 45 H 4.439173 8.714826 12.667204 7.041125 8.081969 46 H 4.898321 7.387797 10.111642 3.882533 5.892312 47 H 6.780115 10.858916 14.518251 8.493391 9.731941 48 H 7.108277 9.845936 12.367099 6.148696 8.027117 6 7 8 9 10 6 N 0.000000 7 N 5.130417 0.000000 8 N 6.980275 2.254774 0.000000 9 N 7.612600 10.698692 12.768809 0.000000 10 C 3.203521 2.980902 4.424093 10.334669 0.000000 11 C 2.491470 4.471304 5.864695 10.046303 1.558366 12 C 3.551498 2.430230 3.603360 10.354056 1.549000 13 C 4.652256 3.361869 4.203356 11.780546 1.536038 14 C 3.034561 5.407055 6.926106 10.128070 2.553836 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509523 4.205693 4.390062 12.886127 2.574283 17 C 5.475844 3.643986 4.509523 12.167821 2.548439 18 C 1.379295 6.027235 7.802875 6.864822 4.411317 19 C 6.842398 5.099838 4.860414 14.184480 3.864204 20 C 6.815353 4.634443 4.967490 13.524027 3.842684 21 C 6.049439 2.199937 1.323639 12.301730 3.533942 22 C 2.314179 6.502381 7.985302 7.766086 4.791723 23 C 7.380690 5.253367 5.111310 14.449862 4.328415 24 C 2.458250 6.739036 8.670087 5.389329 5.516186 25 C 6.440842 1.321879 1.355371 11.803521 4.085031 26 C 3.736047 7.974627 9.821646 4.831790 6.818990 27 C 2.841435 6.462340 8.566854 4.832301 5.547230 28 C 4.873875 8.821467 10.748202 3.509340 7.912316 29 C 4.224028 7.476212 9.610438 3.509752 6.841441 30 C 5.069689 8.600169 10.652778 2.595174 7.922889 31 C 6.470819 9.731219 11.799471 1.160001 9.244392 32 H 3.327965 4.961005 5.978789 10.940195 2.140744 33 H 2.964181 2.720437 4.198896 9.369009 2.164732 34 H 3.991401 3.305040 3.917085 10.998427 2.197746 35 H 2.808519 5.334670 7.110546 9.347432 2.830017 36 H 4.068643 5.512391 6.830451 11.091851 2.771330 37 H 3.274986 6.411619 7.883656 10.194417 3.500354 38 H 3.769556 1.992458 4.082284 9.653263 1.934936 39 H 5.247114 3.539389 4.825750 11.464114 2.713513 40 H 7.577893 5.922794 5.388316 15.027512 4.725740 41 H 7.554827 5.217767 5.568707 13.929968 4.711417 42 H 6.375458 3.227746 2.152861 12.897808 3.925030 43 H 3.356744 7.350507 8.732723 7.730687 5.807870 44 H 7.161980 2.101102 2.150413 12.002133 4.923944 45 H 4.091014 8.431119 10.131596 5.633758 7.126136 46 H 2.472601 5.647284 7.818230 5.649925 4.744664 47 H 5.836513 9.802472 11.669773 3.492126 8.900158 48 H 4.856447 7.560805 9.749245 3.492491 7.154481 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837527 4.492082 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411993 5.890263 4.293293 2.217677 19 C 4.447712 4.387821 2.448947 4.860638 5.831853 20 C 4.744810 4.797879 2.438521 4.689569 6.168729 21 C 4.829818 2.528380 3.456444 6.032855 5.414214 22 C 3.915454 4.551343 6.182099 4.770533 2.436309 23 C 5.075545 5.073219 2.792477 5.193528 6.529443 24 C 4.941083 5.523963 7.021231 5.352799 3.585984 25 C 5.612393 3.475187 4.082784 6.531282 6.171787 26 C 6.160073 6.703428 8.326686 6.588520 4.722498 27 C 5.226069 5.710828 7.009156 5.442383 4.126573 28 C 7.353986 7.817154 9.424485 7.674129 5.972503 29 C 6.587460 6.981248 8.277667 6.710272 5.511263 30 C 7.538428 7.938896 9.403985 7.727840 6.302862 31 C 8.919135 9.262555 10.705732 9.041841 7.719960 32 H 1.093361 2.820314 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746492 1.088993 2.863171 4.224694 3.072734 35 H 2.167598 4.191682 3.541381 1.090545 2.755716 36 H 2.171107 4.245502 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780874 3.754882 39 H 3.755004 3.880101 2.130443 3.634373 4.939087 40 H 5.160538 5.068033 3.424298 5.641055 6.474512 41 H 5.625923 5.705837 3.422496 5.392473 7.024419 42 H 4.988062 2.864140 3.752881 6.272102 5.569385 43 H 4.950296 5.421941 7.181669 5.813772 3.495943 44 H 6.467499 4.458298 4.880755 7.254567 7.021125 45 H 6.338530 6.921025 8.607434 6.861654 4.845923 46 H 4.583198 5.063707 6.148133 4.728048 3.726659 47 H 8.289263 8.742835 10.415730 8.629951 6.866037 48 H 7.054663 7.380803 8.513495 7.064880 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796806 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512646 4.146251 6.839445 4.231977 4.779341 22 C 6.655693 7.280750 1.367527 8.011138 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900720 7.769913 1.475711 9.254225 9.142749 25 C 4.684822 4.171936 7.311841 5.296236 4.834824 26 C 9.124262 9.134440 2.510007 10.489528 10.501684 27 C 8.074012 7.529427 2.484058 9.380451 8.907531 28 C 10.313603 10.123242 3.780474 11.671554 11.503342 29 C 9.392830 8.694987 3.763681 10.681045 10.061433 30 C 10.435254 9.928397 4.269683 11.759948 11.305612 31 C 11.783005 11.147784 5.704833 13.092679 12.514530 32 H 2.751530 3.851423 4.310060 3.981736 4.821664 33 H 4.138269 4.472275 3.620160 5.461276 5.724229 34 H 2.923652 4.159919 4.699421 4.202543 5.157467 35 H 4.563977 3.834154 4.110206 5.585837 4.990178 36 H 3.375092 3.006840 5.356553 4.162105 3.855513 37 H 4.556880 4.632059 4.321604 5.525392 5.585752 38 H 3.997445 2.872091 4.913254 5.045397 4.186473 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413921 4.632973 7.091063 4.060339 5.146433 43 H 7.572999 8.317815 2.212378 8.918187 9.575194 44 H 5.569289 4.710958 8.037671 6.064264 5.265044 45 H 9.262118 9.535480 2.740316 10.628005 10.875576 46 H 7.297134 6.558677 2.673346 8.561403 7.928418 47 H 11.252920 11.158223 4.654763 12.618530 12.536041 48 H 9.718200 8.765731 4.630848 10.952562 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888190 0.000000 23 C 4.793358 8.844421 0.000000 24 C 7.843524 2.537865 9.783528 0.000000 25 C 2.091330 7.716195 5.337611 8.016069 0.000000 26 C 8.969207 3.031487 11.090753 1.400543 9.219333 27 C 7.912546 3.763501 9.721805 1.400290 7.723298 28 C 9.999768 4.411581 12.189338 2.421708 10.038462 29 C 9.060420 4.946479 10.952176 2.422041 8.678664 30 C 10.041794 5.207872 12.127889 2.794155 9.794242 31 C 11.273847 6.619064 13.399594 4.229328 10.874899 32 H 4.832750 4.221059 4.846772 5.693994 5.970474 33 H 3.238881 3.841727 6.110487 4.618086 3.884571 34 H 2.644493 4.519780 5.146231 5.958077 4.136263 35 H 6.343521 4.880739 5.735011 4.918790 6.513621 36 H 6.019824 5.791752 4.337320 6.413445 6.495757 37 H 6.910557 4.656942 5.955570 5.393408 7.551919 38 H 3.704533 5.656321 5.087186 5.589054 3.184292 39 H 4.595398 7.261737 3.369126 7.389944 4.182202 40 H 4.722681 8.516354 2.161401 9.973858 6.026996 41 H 5.583604 9.420754 2.144272 9.812068 5.308396 42 H 1.080324 6.936065 4.875495 8.214239 3.150689 43 H 7.627227 1.079887 9.814687 2.942655 8.520795 44 H 3.135597 8.553199 5.900953 8.606037 1.080414 45 H 9.184790 2.744469 11.344375 2.162216 9.659684 46 H 7.222768 4.025599 8.807582 2.146609 6.914350 47 H 10.899880 5.074690 13.184828 3.404349 11.000991 48 H 9.327840 5.884776 11.093452 3.405005 8.708171 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527953 8.391101 33 H 5.758127 4.829228 6.832894 6.067882 6.966378 34 H 7.024202 6.363455 8.231544 7.673588 8.518279 35 H 6.212583 4.762607 7.163992 5.943185 7.049093 36 H 7.669876 6.423325 8.739001 7.662030 8.736736 37 H 6.492410 5.654737 7.606881 6.901360 7.786392 38 H 6.948528 5.178375 7.790315 6.254808 7.490022 39 H 8.782985 6.971433 9.664030 8.044325 9.336829 40 H 11.151143 10.207657 12.381902 11.535510 12.558998 41 H 11.193815 9.449398 12.122707 10.524671 11.819557 42 H 9.271587 8.449250 10.384319 9.654724 10.559028 43 H 2.929373 4.299337 4.257790 5.300021 5.282804 44 H 9.813067 8.162719 10.524921 8.998994 10.153830 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280800 3.311165 0.000000 34 H 9.882606 2.593373 1.778220 0.000000 35 H 8.298435 3.058451 4.284258 4.731335 0.000000 36 H 10.024448 2.492503 4.744049 4.530420 1.775871 37 H 9.105280 2.474290 4.898214 4.856636 1.774414 38 H 8.657079 4.034873 2.572958 3.479162 3.481828 39 H 10.487241 4.307468 4.508505 4.617106 3.520602 40 H 13.918444 4.511661 6.141412 4.677975 6.461234 41 H 12.964912 5.797730 6.571339 6.157239 5.546251 42 H 11.839311 4.756529 3.631926 2.540548 6.742440 43 H 6.622701 5.156362 4.672036 5.294010 5.938843 44 H 11.139327 6.907505 4.774858 5.187931 7.120444 45 H 4.583610 6.828095 6.012583 7.076970 6.644809 46 H 4.597284 5.590117 4.284342 5.828532 3.961135 47 H 2.675855 8.947506 7.747368 9.089500 8.164037 48 H 2.675816 8.060169 6.518717 8.176673 6.188519 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980323 4.815875 0.000000 39 H 3.153424 4.692143 2.393190 0.000000 40 H 4.969717 6.178751 6.022911 4.948357 0.000000 41 H 4.520722 6.287311 4.733351 2.493877 4.298097 42 H 6.245866 7.042953 4.521949 5.253641 4.319433 43 H 6.830312 5.623538 6.644805 8.319550 9.356139 44 H 7.183502 8.308042 3.708117 4.556726 6.825961 45 H 7.949705 6.655032 7.500359 9.294673 11.201849 46 H 5.631984 5.100441 4.219882 5.944617 9.440917 47 H 9.706873 8.492785 8.836544 10.724850 13.291613 48 H 7.932519 7.349119 6.310292 8.009607 11.864313 41 42 43 44 45 41 H 0.000000 42 H 6.041435 0.000000 43 H 10.463955 7.607141 0.000000 44 H 5.538929 4.166622 9.360785 0.000000 45 H 11.637313 9.365279 2.295150 10.335151 0.000000 46 H 8.426302 7.828726 4.766041 7.323676 4.294960 47 H 13.175709 11.237827 4.714507 11.497715 2.454780 48 H 10.460247 10.015702 6.315954 8.905298 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972969891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551811330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1608 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1514 417. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 -0.000003407 -0.000002328 2 9 0.000000384 -0.000002298 -0.000000352 3 9 -0.000000437 0.000002016 0.000000437 4 8 -0.000000285 0.000001657 0.000000609 5 7 0.000000159 -0.000000869 0.000003392 6 7 0.000000001 -0.000000398 -0.000001548 7 7 -0.000000160 0.000000508 0.000004160 8 7 0.000000365 -0.000000704 0.000005621 9 7 -0.000000432 0.000001912 -0.000000545 10 6 -0.000000035 0.000000137 0.000000251 11 6 0.000000048 -0.000000399 -0.000001810 12 6 0.000000331 -0.000001343 0.000001459 13 6 -0.000000135 0.000000651 0.000000303 14 6 -0.000000296 0.000001209 -0.000003063 15 6 0.000000210 -0.000001282 -0.000001913 16 6 0.000000264 -0.000000531 -0.000000062 17 6 -0.000000435 0.000002437 0.000000556 18 6 0.000000308 -0.000001482 -0.000001747 19 6 -0.000000160 -0.000000162 -0.000000105 20 6 -0.000000476 0.000002891 0.000000665 21 6 0.000000455 -0.000001783 0.000004178 22 6 0.000000549 -0.000003327 -0.000002250 23 6 -0.000000123 0.000001587 0.000000564 24 6 0.000000098 -0.000000838 -0.000001613 25 6 0.000000026 0.000000723 0.000005636 26 6 0.000000222 -0.000001722 -0.000002116 27 6 -0.000000162 0.000000862 -0.000000770 28 6 0.000000116 -0.000001082 -0.000001878 29 6 -0.000000314 0.000001600 -0.000000541 30 6 -0.000000178 0.000000577 -0.000000969 31 6 -0.000000083 0.000001416 -0.000000889 32 1 0.000000194 -0.000001440 -0.000002156 33 1 0.000000314 -0.000001486 0.000001644 34 1 0.000000448 -0.000002571 0.000001098 35 1 -0.000000445 0.000002186 -0.000002744 36 1 -0.000000397 0.000001746 -0.000003085 37 1 -0.000000203 0.000000699 -0.000004488 38 1 -0.000000256 0.000001823 0.000001938 39 1 -0.000000587 0.000003400 0.000000809 40 1 0.000000237 -0.000001166 -0.000000160 41 1 -0.000000719 0.000004247 0.000000977 42 1 0.000000549 -0.000002875 0.000003806 43 1 0.000000734 -0.000004399 -0.000002353 44 1 -0.000000170 0.000001645 0.000006639 45 1 0.000000493 -0.000003157 -0.000002616 46 1 -0.000000302 0.000001695 -0.000000461 47 1 0.000000285 -0.000001879 -0.000002187 48 1 -0.000000512 0.000002975 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000045 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= -6.37D-12 DEPred=-2.08D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00319 0.00363 0.00497 0.00560 Eigenvalues --- 0.00721 0.00926 0.01183 0.01477 0.01544 Eigenvalues --- 0.01685 0.01838 0.01933 0.02087 0.02102 Eigenvalues --- 0.02149 0.02161 0.02166 0.02196 0.02203 Eigenvalues --- 0.02214 0.02215 0.02217 0.02246 0.02258 Eigenvalues --- 0.02270 0.02281 0.02288 0.02316 0.02468 Eigenvalues --- 0.02512 0.02582 0.02706 0.03441 0.03884 Eigenvalues --- 0.04949 0.05130 0.05310 0.05566 0.05611 Eigenvalues --- 0.05689 0.06014 0.06494 0.06566 0.06980 Eigenvalues --- 0.07668 0.08300 0.08392 0.09342 0.12371 Eigenvalues --- 0.14680 0.15191 0.15559 0.15955 0.15976 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16006 Eigenvalues --- 0.16035 0.16075 0.16149 0.16409 0.17134 Eigenvalues --- 0.17513 0.19394 0.20566 0.21967 0.22260 Eigenvalues --- 0.22791 0.23112 0.23278 0.23890 0.24000 Eigenvalues --- 0.24228 0.24723 0.24838 0.24975 0.25107 Eigenvalues --- 0.25286 0.25808 0.25894 0.26516 0.27321 Eigenvalues --- 0.28228 0.28927 0.29632 0.30415 0.31859 Eigenvalues --- 0.32507 0.32716 0.33721 0.34485 0.34517 Eigenvalues --- 0.34537 0.34604 0.34693 0.34858 0.35103 Eigenvalues --- 0.35444 0.35490 0.35542 0.35585 0.35660 Eigenvalues --- 0.35745 0.35780 0.36021 0.36064 0.36214 Eigenvalues --- 0.36405 0.40428 0.41337 0.42123 0.42653 Eigenvalues --- 0.43091 0.43505 0.44330 0.45815 0.46186 Eigenvalues --- 0.46537 0.46837 0.47488 0.47704 0.47890 Eigenvalues --- 0.47949 0.49078 0.49886 0.50221 0.51899 Eigenvalues --- 0.52517 0.53620 0.54975 0.56374 0.61122 Eigenvalues --- 0.64632 0.65423 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.20323502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94059084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 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0.00000 0.00001 0.00001 0.02399 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00001 0.00001 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 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 0.000049 0.000004 NO Predicted change in Energy=-2.390358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700891 2.596250 2 9 0 -3.549672 -1.000732 1.766275 3 9 0 -6.991793 -0.957077 -1.399281 4 8 0 -0.814824 0.236766 -1.265396 5 7 0 -2.119570 2.019194 0.700765 6 7 0 1.555876 -1.052532 0.249819 7 7 0 -1.849178 2.725830 -0.421483 8 7 0 -3.659158 3.572178 0.623346 9 7 0 8.633501 0.989687 -1.670667 10 6 0 -1.514223 -0.222250 -0.134409 11 6 0 -0.878661 -1.580660 0.289016 12 6 0 -1.367550 0.817612 1.004265 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819003 -2.561793 -0.886261 15 6 0 0.489605 -1.408125 0.897899 16 6 0 -3.943030 -0.806587 0.487185 17 6 0 -3.470918 -0.247096 -1.766973 18 6 0 2.659171 -0.984100 1.074750 19 6 0 -5.286095 -0.988984 0.207901 20 6 0 -4.810051 -0.419455 -2.100331 21 6 0 -3.204229 2.529796 1.300471 22 6 0 2.417776 -1.300087 2.383189 23 6 0 -5.695330 -0.787499 -1.100849 24 6 0 3.954251 -0.573954 0.498321 25 6 0 -2.799531 3.644629 -0.422036 26 6 0 5.152425 -0.726686 1.207244 27 6 0 3.990770 -0.016995 -0.785920 28 6 0 6.357909 -0.324153 0.655482 29 6 0 5.190844 0.387041 -1.349275 30 6 0 6.380028 0.235819 -0.627368 31 6 0 7.626264 0.652452 -1.204458 32 1 0 -1.530055 -1.997428 1.061950 33 1 0 -0.313451 1.081789 1.108046 34 1 0 -1.735762 0.429449 1.952766 35 1 0 -0.160519 -2.178916 -1.666705 36 1 0 -1.815210 -2.714698 -1.308025 37 1 0 -0.436365 -3.526947 -0.546318 38 1 0 -1.012989 1.183511 -1.365903 39 1 0 -2.758180 0.034107 -2.532325 40 1 0 -5.982967 -1.275833 0.984924 41 1 0 -5.163929 -0.272674 -3.113427 42 1 0 -3.613649 2.120711 2.212679 43 1 0 3.102709 -1.306890 3.218040 44 1 0 -2.867073 4.390567 -1.200693 45 1 0 5.152890 -1.174274 2.194804 46 1 0 3.064524 0.097311 -1.336269 47 1 0 7.280876 -0.447206 1.210424 48 1 0 5.210535 0.819930 -2.342963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599734 4.266360 6.292705 0.000000 5 N 5.073786 3.507201 6.083333 2.957229 0.000000 6 N 2.560109 5.326251 8.705819 3.094896 4.811212 7 N 5.960540 4.643838 6.400499 2.824450 1.353472 8 N 7.159362 4.714847 5.975921 4.773108 2.188169 9 N 9.347971 12.814213 15.748440 9.486937 11.059481 10 C 3.851021 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106914 6.372565 2.392343 3.829927 12 C 3.663078 2.940866 6.368569 2.407124 1.449637 13 C 5.014884 2.369896 4.133600 2.419628 2.855130 14 C 3.920839 4.114536 6.398565 2.824126 5.019519 15 C 1.745011 4.151603 7.839120 3.014472 4.311980 16 C 5.234333 1.352219 3.588364 3.734407 3.369816 17 C 6.251443 3.613587 3.610516 2.746004 3.612747 18 C 2.534318 6.247257 9.963065 4.362962 5.656502 19 C 6.542720 2.333202 2.343813 4.864702 4.395331 20 C 7.400209 4.108172 2.353828 4.133954 4.586048 21 C 5.943037 3.577840 5.813140 4.189382 1.340465 22 C 1.715535 6.006716 10.147154 5.111144 5.868193 23 C 7.497852 3.587439 1.341132 4.989543 4.889724 24 C 3.981576 7.622251 11.115915 5.148984 6.607322 25 C 7.097815 5.189489 6.301251 4.032847 2.089274 26 C 4.705541 8.724340 12.422926 6.530716 7.789627 27 C 4.968965 8.021203 11.039776 4.836116 6.610034 28 C 6.079533 9.992586 13.521730 7.446643 8.795508 29 C 6.287213 9.382387 12.256663 6.008133 7.765870 30 C 6.759384 10.288709 13.447098 7.223086 8.785644 31 C 8.190407 11.681602 14.707690 8.451537 10.023929 32 H 2.775223 2.359731 6.080343 3.304499 4.075689 33 H 3.334311 3.904265 7.419158 2.568787 2.075252 34 H 3.346362 2.317426 6.386277 3.352882 2.059637 35 H 4.388039 4.965866 6.944834 2.534695 5.202588 36 H 4.787516 3.923947 5.467593 3.116685 5.151467 37 H 3.827481 4.628448 7.092631 3.850433 5.928582 38 H 5.212861 4.584345 6.350538 0.972470 2.488776 39 H 6.458630 4.491694 4.493296 2.328694 3.847242 40 H 6.949120 2.570431 2.608404 5.836232 5.085646 41 H 8.353037 5.191087 2.597651 4.752838 5.391553 42 H 5.823243 3.153851 5.825023 4.845584 2.128019 43 H 2.452409 6.815829 11.105899 6.150702 6.683690 44 H 8.043808 6.191523 6.756482 4.633571 3.130130 45 H 4.439175 8.714835 12.667200 7.041138 8.082021 46 H 4.898315 7.387765 10.111638 3.882501 5.892196 47 H 6.780116 10.858920 14.518251 8.493401 9.731971 48 H 7.108273 9.845906 12.367097 6.148673 8.027014 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980261 2.254773 0.000000 9 N 7.612601 10.698654 12.768760 0.000000 10 C 3.203515 2.980902 4.424095 10.334659 0.000000 11 C 2.491470 4.471304 5.864698 10.046306 1.558366 12 C 3.551485 2.430230 3.603360 10.354027 1.549000 13 C 4.652252 3.361870 4.203363 11.780540 1.536038 14 C 3.034567 5.407053 6.926109 10.128086 2.553835 15 C 1.297455 4.929529 6.487760 8.869615 2.547015 16 C 5.509519 4.205694 4.390069 12.886118 2.574283 17 C 5.475841 3.643991 4.509535 12.167821 2.548439 18 C 1.379295 6.027230 7.802866 6.864821 4.411315 19 C 6.842394 5.099840 4.860424 14.184474 3.864204 20 C 6.815351 4.634449 4.967505 13.524029 3.842684 21 C 6.049425 2.199936 1.323639 12.301684 3.533943 22 C 2.314179 6.502391 7.985308 7.766083 4.791727 23 C 7.380687 5.253371 5.111323 14.449861 4.328415 24 C 2.458250 6.739021 8.670066 5.389328 5.516181 25 C 6.440829 1.321879 1.355371 11.803475 4.085033 26 C 3.736041 7.974651 9.821668 4.831790 6.818994 27 C 2.841443 6.462266 8.566772 4.832301 5.547210 28 C 4.873871 8.821480 10.748212 3.509339 7.912317 29 C 4.224034 7.476137 9.610352 3.509752 6.841422 30 C 5.069689 8.600138 10.652738 2.595174 7.922880 31 C 6.470819 9.731184 11.799425 1.160001 9.244383 32 H 3.327966 4.961006 5.978793 10.940197 2.140744 33 H 2.964163 2.720438 4.198896 9.368975 2.164731 34 H 3.991388 3.305040 3.917085 10.998398 2.197746 35 H 2.808525 5.334667 7.110548 9.347451 2.830016 36 H 4.068648 5.512391 6.830457 11.091868 2.771330 37 H 3.274995 6.411618 7.883660 10.194440 3.500353 38 H 3.769550 1.992458 4.082285 9.653249 1.934935 39 H 5.247113 3.539394 4.825761 11.464117 2.713513 40 H 7.577889 5.922795 5.388325 15.027504 4.725740 41 H 7.554825 5.217774 5.568724 13.929974 4.711417 42 H 6.375443 3.227746 2.152861 12.897762 3.925032 43 H 3.356744 7.350520 8.732731 7.730678 5.807876 44 H 7.161968 2.101102 2.150413 12.002086 4.923946 45 H 4.091002 8.431176 10.131658 5.633759 7.126148 46 H 2.472616 5.647159 7.818100 5.649926 4.744630 47 H 5.836506 9.802508 11.669810 3.492125 8.900165 48 H 4.856455 7.560693 9.749118 3.492492 7.154454 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837531 4.492080 17 C 3.567251 3.638340 1.394849 3.628516 4.912767 18 C 3.672808 4.411985 5.890261 4.293294 2.217677 19 C 4.447711 4.387822 2.448947 4.860640 5.831851 20 C 4.744808 4.797881 2.438521 4.689567 6.168728 21 C 4.829819 2.528380 3.456449 6.032858 5.414212 22 C 3.915454 4.551348 6.182101 4.770529 2.436309 23 C 5.075543 5.073221 2.792477 5.193528 6.529441 24 C 4.941083 5.523948 7.021227 5.352805 3.585983 25 C 5.612395 3.475188 4.082789 6.531284 6.171788 26 C 6.160066 6.703441 8.326688 6.588500 4.722493 27 C 5.226078 5.710772 7.009144 5.442424 4.126578 28 C 7.353981 7.817159 9.424485 7.674116 5.972499 29 C 6.587467 6.981194 8.277655 6.710310 5.511266 30 C 7.538429 7.938871 9.403979 7.727852 6.302862 31 C 8.919137 9.262528 10.705726 9.041856 7.719960 32 H 1.093361 2.820316 2.635200 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184319 2.624639 34 H 2.746493 1.088993 2.863171 4.224695 3.072732 35 H 2.167598 4.191680 3.541383 1.090545 2.755716 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163664 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424312 2.713550 3.780871 3.754885 39 H 3.755001 3.880104 2.130443 3.634368 4.939087 40 H 5.160538 5.068033 3.424298 5.641059 6.474509 41 H 5.625920 5.705840 3.422496 5.392468 7.024417 42 H 4.988064 2.864140 3.752886 6.272106 5.569382 43 H 4.950297 5.421948 7.181672 5.813768 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021126 45 H 6.338516 6.921064 8.607439 6.861609 4.845913 46 H 4.583213 5.063616 6.148112 4.728120 3.726667 47 H 8.289255 8.742856 10.415735 8.629925 6.866032 48 H 7.054675 7.380727 8.513478 7.064938 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796806 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512650 4.146259 6.839435 4.231985 4.779352 22 C 6.655691 7.280753 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900714 7.769912 1.475711 9.254220 9.142748 25 C 4.684826 4.171946 7.311835 5.296243 4.834836 26 C 9.124263 9.134442 2.510006 10.489527 10.501684 27 C 8.073997 7.529422 2.484057 9.380440 8.907530 28 C 10.313602 10.123244 3.780473 11.671553 11.503343 29 C 9.392815 8.694983 3.763681 10.681034 10.061432 30 C 10.435246 9.928396 4.269682 11.759942 11.305612 31 C 11.782997 11.147783 5.704832 13.092673 12.514532 32 H 2.751528 3.851418 4.310060 3.981732 4.821658 33 H 4.138269 4.472277 3.620151 5.461277 5.724231 34 H 2.923652 4.159920 4.699412 4.202543 5.157468 35 H 4.563980 3.834153 4.110208 5.585840 4.990178 36 H 3.375098 3.006836 5.356554 4.162110 3.855510 37 H 4.556883 4.632056 4.321606 5.525394 5.585749 38 H 3.997444 2.872092 4.913256 5.045397 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413926 4.632981 7.091051 4.060347 5.146443 43 H 7.572999 8.317818 2.212377 8.918185 9.575196 44 H 5.569293 4.710968 8.037666 6.064271 5.265057 45 H 9.262123 9.535482 2.740314 10.628007 10.875575 46 H 7.297111 6.558669 2.673345 8.561386 7.928415 47 H 11.252923 11.158226 4.654763 12.618531 12.536043 48 H 9.718181 8.765725 4.630847 10.952548 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793368 8.844420 0.000000 24 C 7.843503 2.537864 9.783525 0.000000 25 C 2.091330 7.716204 5.337621 8.016051 0.000000 26 C 8.969227 3.031491 11.090753 1.400543 9.219358 27 C 7.912470 3.763494 9.721800 1.400290 7.723218 28 C 9.999775 4.411582 12.189338 2.421708 10.038475 29 C 9.060342 4.946472 10.952171 2.422041 8.678580 30 C 10.041757 5.207869 12.127887 2.794155 9.794205 31 C 11.273805 6.619061 13.399592 4.229327 10.874857 32 H 4.832754 4.221058 4.846767 5.693994 5.970477 33 H 3.238880 3.841735 6.110489 4.618066 3.884571 34 H 2.644493 4.519783 5.146232 5.958060 4.136263 35 H 6.343522 4.880736 5.735013 4.918797 6.513621 36 H 6.019829 5.791749 4.337321 6.413451 6.495760 37 H 6.910560 4.656935 5.955569 5.393417 7.551921 38 H 3.704533 5.656332 5.087185 5.589050 3.184293 39 H 4.595406 7.261741 3.369126 7.389945 4.182213 40 H 4.722687 8.516350 2.161401 9.973852 6.027002 41 H 5.583615 9.420755 2.144272 9.812069 5.308411 42 H 1.080324 6.936067 4.875505 8.214217 3.150689 43 H 7.627234 1.079887 9.814686 2.942651 8.520806 44 H 3.135597 8.553209 5.900964 8.606020 1.080414 45 H 9.184846 2.744479 11.344374 2.162215 9.659746 46 H 7.222648 4.025589 8.807574 2.146609 6.914219 47 H 10.899912 5.074694 13.184829 3.404348 11.001029 48 H 9.327727 5.884767 11.093447 3.405004 8.708044 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527960 8.391102 33 H 5.758145 4.829157 6.832901 6.067814 6.966347 34 H 7.024214 6.363402 8.231547 7.673535 8.518253 35 H 6.212562 4.762655 7.163979 5.943230 7.049107 36 H 7.669857 6.423363 8.738989 7.662067 8.736748 37 H 6.492382 5.654794 7.606863 6.901415 7.786411 38 H 6.948544 5.178339 7.790325 6.254773 7.490010 39 H 8.782987 6.971432 9.664033 8.044324 9.336830 40 H 11.151141 10.207644 12.381900 11.535497 12.558990 41 H 11.193815 9.449401 12.122709 10.524675 11.819560 42 H 9.271603 8.449176 10.384324 9.654648 10.558990 43 H 2.929382 4.299323 4.257793 5.300007 5.282796 44 H 9.813093 8.162637 10.524935 8.998907 10.153793 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280766 3.311167 0.000000 34 H 9.882577 2.593376 1.778220 0.000000 35 H 8.298452 3.058451 4.284253 4.731334 0.000000 36 H 10.024463 2.492503 4.744048 4.530422 1.775870 37 H 9.105301 2.474290 4.898212 4.856637 1.774414 38 H 8.657065 4.034873 2.572960 3.479162 3.481824 39 H 10.487243 4.307463 4.508508 4.617107 3.520598 40 H 13.918436 4.511658 6.141412 4.677975 6.461238 41 H 12.964917 5.797723 6.571342 6.157241 5.546249 42 H 11.839268 4.756533 3.631925 2.540547 6.742442 43 H 6.622693 5.156362 4.672046 5.294015 5.938840 44 H 11.139284 6.907507 4.774859 5.187931 7.120443 45 H 4.583611 6.828082 6.012633 7.077008 6.644763 46 H 4.597285 5.590129 4.284226 5.828449 3.961224 47 H 2.675854 8.947499 7.747394 9.089519 8.164009 48 H 2.675816 8.060179 6.518624 8.176601 6.188587 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815872 0.000000 39 H 3.153416 4.692138 2.393191 0.000000 40 H 4.969723 6.178755 6.022910 4.948357 0.000000 41 H 4.520717 6.287305 4.733352 2.493877 4.298097 42 H 6.245872 7.042957 4.521949 5.253648 4.319440 43 H 6.830309 5.623530 6.644817 8.319555 9.356136 44 H 7.183504 8.308043 3.708117 4.556737 6.825966 45 H 7.949663 6.654968 7.500390 9.294674 11.201850 46 H 5.632051 5.100539 4.219813 5.944614 9.440898 47 H 9.706847 8.492747 8.836565 10.724853 13.291614 48 H 7.932577 7.349201 6.310236 8.009606 11.864297 41 42 43 44 45 41 H 0.000000 42 H 6.041446 0.000000 43 H 10.463957 7.607145 0.000000 44 H 5.538945 4.166622 9.360797 0.000000 45 H 11.637309 9.365333 2.295179 10.335215 0.000000 46 H 8.426305 7.828613 4.766023 7.323543 4.294959 47 H 13.175709 11.237855 4.714516 11.497757 2.454782 48 H 10.460253 10.015594 6.315937 8.905166 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975635827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554477300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 1630 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000003540 -0.000002380 2 9 0.000000389 -0.000002275 -0.000000349 3 9 -0.000000425 0.000002034 0.000000445 4 8 -0.000000380 0.000001770 0.000000557 5 7 -0.000000083 -0.000000869 0.000003274 6 7 -0.000000095 -0.000000539 -0.000001538 7 7 0.000000199 0.000000579 0.000004033 8 7 0.000000280 -0.000000942 0.000005726 9 7 -0.000000488 0.000001896 -0.000000531 10 6 -0.000000031 0.000000133 0.000000315 11 6 0.000000043 -0.000000335 -0.000001764 12 6 0.000000292 -0.000001377 0.000001379 13 6 -0.000000147 0.000000693 0.000000201 14 6 -0.000000277 0.000001127 -0.000003146 15 6 0.000000292 -0.000001149 -0.000001905 16 6 0.000000277 -0.000000519 -0.000000011 17 6 -0.000000449 0.000002467 0.000000564 18 6 0.000000247 -0.000001437 -0.000001769 19 6 -0.000000176 -0.000000159 -0.000000118 20 6 -0.000000452 0.000002882 0.000000678 21 6 0.000000479 -0.000001604 0.000004328 22 6 0.000000573 -0.000003322 -0.000002124 23 6 -0.000000132 0.000001566 0.000000554 24 6 0.000000145 -0.000000862 -0.000001567 25 6 0.000000027 0.000000538 0.000005728 26 6 0.000000304 -0.000001756 -0.000002106 27 6 -0.000000210 0.000000933 -0.000000878 28 6 0.000000009 -0.000001107 -0.000001792 29 6 -0.000000206 0.000001556 -0.000000484 30 6 -0.000000120 0.000000653 -0.000001123 31 6 -0.000000100 0.000001408 -0.000000849 32 1 0.000000219 -0.000001442 -0.000002137 33 1 0.000000300 -0.000001470 0.000001629 34 1 0.000000438 -0.000002571 0.000001082 35 1 -0.000000462 0.000002179 -0.000002698 36 1 -0.000000382 0.000001746 -0.000003071 37 1 -0.000000214 0.000000695 -0.000004487 38 1 -0.000000212 0.000001857 0.000001918 39 1 -0.000000558 0.000003417 0.000000827 40 1 0.000000243 -0.000001180 -0.000000159 41 1 -0.000000740 0.000004261 0.000000968 42 1 0.000000527 -0.000002829 0.000003770 43 1 0.000000742 -0.000004396 -0.000002351 44 1 -0.000000155 0.000001648 0.000006617 45 1 0.000000478 -0.000003072 -0.000002592 46 1 -0.000000307 0.000001620 -0.000000486 47 1 0.000000294 -0.000001821 -0.000002144 48 1 -0.000000516 0.000002914 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001826 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 0.000000050 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= -3.18D-11 DEPred=-2.39D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00192 0.00316 0.00351 0.00523 0.00558 Eigenvalues --- 0.00722 0.00920 0.01202 0.01475 0.01543 Eigenvalues --- 0.01691 0.01840 0.01932 0.02084 0.02102 Eigenvalues --- 0.02149 0.02161 0.02166 0.02197 0.02203 Eigenvalues --- 0.02214 0.02215 0.02217 0.02246 0.02259 Eigenvalues --- 0.02271 0.02282 0.02288 0.02318 0.02471 Eigenvalues --- 0.02513 0.02586 0.02710 0.03364 0.03888 Eigenvalues --- 0.04950 0.05151 0.05301 0.05560 0.05611 Eigenvalues --- 0.05690 0.05996 0.06482 0.06552 0.07015 Eigenvalues --- 0.07664 0.08332 0.08430 0.09338 0.12379 Eigenvalues --- 0.14634 0.15306 0.15579 0.15955 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16035 0.16073 0.16152 0.16422 0.17136 Eigenvalues --- 0.17533 0.19418 0.20560 0.21972 0.22243 Eigenvalues --- 0.22785 0.23037 0.23278 0.23882 0.24040 Eigenvalues --- 0.24213 0.24720 0.24859 0.24984 0.25133 Eigenvalues --- 0.25286 0.25821 0.25881 0.26538 0.27286 Eigenvalues --- 0.28246 0.28939 0.29648 0.30629 0.31882 Eigenvalues --- 0.32504 0.32815 0.33693 0.34515 0.34521 Eigenvalues --- 0.34559 0.34632 0.34736 0.34878 0.35094 Eigenvalues --- 0.35452 0.35490 0.35549 0.35586 0.35656 Eigenvalues --- 0.35739 0.35785 0.36023 0.36067 0.36217 Eigenvalues --- 0.36417 0.40379 0.41519 0.42120 0.42655 Eigenvalues --- 0.43127 0.43512 0.44277 0.45792 0.46323 Eigenvalues --- 0.46545 0.46843 0.47495 0.47702 0.47887 Eigenvalues --- 0.47957 0.49041 0.49895 0.50129 0.51973 Eigenvalues --- 0.52514 0.53616 0.54958 0.56379 0.61201 Eigenvalues --- 0.64804 0.65392 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.39141655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50676 0.49324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 0.00000 -0.00000 2.50131 R14 2.56128 0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 -0.00000 0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 -0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 -0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 -0.00000 0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 0.00000 2.11331 A38 2.18403 0.00000 -0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 -0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.896658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700885 2.596249 2 9 0 -3.549673 -1.000749 1.766269 3 9 0 -6.991791 -0.957073 -1.399290 4 8 0 -0.814824 0.236776 -1.265390 5 7 0 -2.119578 2.019192 0.700777 6 7 0 1.555879 -1.052531 0.249817 7 7 0 -1.849183 2.725833 -0.421467 8 7 0 -3.659168 3.572173 0.623361 9 7 0 8.633506 0.989668 -1.670676 10 6 0 -1.514224 -0.222247 -0.134406 11 6 0 -0.878659 -1.580657 0.289012 12 6 0 -1.367555 0.817609 1.004273 13 6 0 -2.998775 -0.433038 -0.467702 14 6 0 -0.818999 -2.561785 -0.886269 15 6 0 0.489607 -1.408122 0.897896 16 6 0 -3.943030 -0.806594 0.487180 17 6 0 -3.470918 -0.247083 -1.766973 18 6 0 2.659173 -0.984098 1.074749 19 6 0 -5.286094 -0.988991 0.207893 20 6 0 -4.810049 -0.419442 -2.100333 21 6 0 -3.204239 2.529789 1.300483 22 6 0 2.417776 -1.300081 2.383188 23 6 0 -5.695329 -0.787496 -1.100855 24 6 0 3.954254 -0.573955 0.498319 25 6 0 -2.799538 3.644631 -0.422017 26 6 0 5.152423 -0.726648 1.207259 27 6 0 3.990779 -0.017039 -0.785941 28 6 0 6.357907 -0.324119 0.655495 29 6 0 5.190854 0.386992 -1.349297 30 6 0 6.380033 0.235808 -0.627374 31 6 0 7.626269 0.652437 -1.204466 32 1 0 -1.530052 -1.997431 1.061944 33 1 0 -0.313458 1.081789 1.108058 34 1 0 -1.735770 0.429440 1.952771 35 1 0 -0.160516 -2.178903 -1.666712 36 1 0 -1.815206 -2.714690 -1.308034 37 1 0 -0.436359 -3.526940 -0.546331 38 1 0 -1.012988 1.183522 -1.365890 39 1 0 -2.758179 0.034127 -2.532322 40 1 0 -5.982966 -1.275848 0.984914 41 1 0 -5.163927 -0.272653 -3.113428 42 1 0 -3.613662 2.120698 2.212688 43 1 0 3.102708 -1.306885 3.218041 44 1 0 -2.867079 4.390573 -1.200671 45 1 0 5.152884 -1.174200 2.194835 46 1 0 3.064537 0.097238 -1.336302 47 1 0 7.280870 -0.447142 1.210451 48 1 0 5.210549 0.819847 -2.343000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599730 4.266360 6.292705 0.000000 5 N 5.073779 3.507205 6.083329 2.957228 0.000000 6 N 2.560109 5.326253 8.705821 3.094898 4.811219 7 N 5.960531 4.643842 6.400497 2.824448 1.353472 8 N 7.159355 4.714853 5.975915 4.773106 2.188169 9 N 9.347973 12.814219 15.748440 9.486941 11.059500 10 C 3.851017 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372567 2.392343 3.829927 12 C 3.663071 2.940867 6.368566 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920843 4.114532 6.398566 2.824127 5.019518 15 C 1.745011 4.151603 7.839121 3.014471 4.311981 16 C 5.234332 1.352219 3.588365 3.734407 3.369816 17 C 6.251442 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247259 9.963067 4.362962 5.656506 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586043 21 C 5.943031 3.577845 5.813135 4.189381 1.340465 22 C 1.715535 6.006717 10.147155 5.111141 5.868191 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622255 11.115916 5.148986 6.607332 25 C 7.097807 5.189494 6.301248 4.032845 2.089274 26 C 4.705541 8.724339 12.422927 6.530713 7.789618 27 C 4.968967 8.021214 11.039778 4.836126 6.610070 28 C 6.079533 9.992587 13.521731 7.446641 8.795505 29 C 6.287215 9.382398 12.256666 6.008142 7.765906 30 C 6.759386 10.288715 13.447100 7.223090 8.785660 31 C 8.190408 11.681609 14.707691 8.451541 10.023947 32 H 2.775223 2.359729 6.080347 3.304500 4.075689 33 H 3.334302 3.904266 7.419157 2.568788 2.075252 34 H 3.346357 2.317427 6.386273 3.352882 2.059637 35 H 4.388043 4.965862 6.944833 2.534696 5.202588 36 H 4.787519 3.923941 5.467594 3.116687 5.151466 37 H 3.827488 4.628444 7.092633 3.850434 5.928582 38 H 5.212853 4.584347 6.350540 0.972470 2.488774 39 H 6.458629 4.491694 4.493296 2.328694 3.847236 40 H 6.949120 2.570430 2.608405 5.836232 5.085645 41 H 8.353038 5.191087 2.597650 4.752837 5.391546 42 H 5.823239 3.153857 5.825017 4.845583 2.128019 43 H 2.452409 6.815829 11.105900 6.150699 6.683687 44 H 8.043799 6.191528 6.756480 4.633570 3.130130 45 H 4.439174 8.714830 12.667202 7.041133 8.081996 46 H 4.898318 7.387781 10.111641 3.882518 5.892254 47 H 6.780115 10.858917 14.518252 8.493397 9.731957 48 H 7.108275 9.845921 12.367099 6.148686 8.027065 6 7 8 9 10 6 N 0.000000 7 N 5.130410 0.000000 8 N 6.980268 2.254773 0.000000 9 N 7.612601 10.698671 12.768782 0.000000 10 C 3.203518 2.980902 4.424095 10.334664 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551492 2.430230 3.603360 10.354042 1.549000 13 C 4.652255 3.361870 4.203362 11.780544 1.536038 14 C 3.034565 5.407053 6.926109 10.128079 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509521 4.205695 4.390071 12.886123 2.574282 17 C 5.475844 3.643987 4.509529 12.167823 2.548439 18 C 1.379295 6.027232 7.802870 6.864821 4.411316 19 C 6.842396 5.099841 4.860424 14.184478 3.864204 20 C 6.815353 4.634445 4.967497 13.524030 3.842684 21 C 6.049432 2.199937 1.323639 12.301706 3.533943 22 C 2.314179 6.502386 7.985306 7.766085 4.791726 23 C 7.380689 5.253369 5.111319 14.449863 4.328415 24 C 2.458250 6.739027 8.670075 5.389329 5.516184 25 C 6.440835 1.321879 1.355371 11.803495 4.085033 26 C 3.736044 7.974638 9.821656 4.831790 6.818993 27 C 2.841439 6.462302 8.566812 4.832301 5.547221 28 C 4.873873 8.821473 10.748205 3.509340 7.912317 29 C 4.224031 7.476173 9.610393 3.509752 6.841432 30 C 5.069689 8.600152 10.652756 2.595174 7.922885 31 C 6.470819 9.731200 11.799445 1.160001 9.244388 32 H 3.327965 4.961006 5.978794 10.940196 2.140744 33 H 2.964173 2.720437 4.198895 9.368993 2.164732 34 H 3.991396 3.305040 3.917085 10.998414 2.197746 35 H 2.808523 5.334666 7.110546 9.347443 2.830015 36 H 4.068646 5.512391 6.830456 11.091861 2.771330 37 H 3.274990 6.411617 7.883659 10.194428 3.500353 38 H 3.769552 1.992456 4.082284 9.653255 1.934936 39 H 5.247115 3.539388 4.825753 11.464118 2.713513 40 H 7.577890 5.922797 5.388327 15.027508 4.725740 41 H 7.554827 5.217768 5.568714 13.929974 4.711417 42 H 6.375452 3.227746 2.152861 12.897785 3.925032 43 H 3.356744 7.350514 8.732728 7.730682 5.807874 44 H 7.161973 2.101102 2.150413 12.002105 4.923946 45 H 4.091008 8.431147 10.131626 5.633759 7.126142 46 H 2.472609 5.647220 7.818163 5.649925 4.744647 47 H 5.836509 9.802489 11.669790 3.492126 8.900162 48 H 4.856451 7.560747 9.749178 3.492491 7.154468 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492081 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411990 5.890263 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860639 5.831852 20 C 4.744810 4.797878 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414214 22 C 3.915454 4.551347 6.182101 4.770531 2.436309 23 C 5.075544 5.073219 2.792477 5.193529 6.529442 24 C 4.941083 5.523956 7.021229 5.352803 3.585983 25 C 5.612395 3.475188 4.082789 6.531283 6.171787 26 C 6.160069 6.703436 8.326688 6.588510 4.722496 27 C 5.226074 5.710801 7.009151 5.442404 4.126575 28 C 7.353984 7.817158 9.424486 7.674123 5.972501 29 C 6.587464 6.981221 8.277662 6.710292 5.511265 30 C 7.538429 7.938884 9.403982 7.727847 6.302862 31 C 8.919136 9.262543 10.705730 9.041849 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624640 34 H 2.746493 1.088993 2.863169 4.224694 3.072735 35 H 2.167598 4.191680 3.541381 1.090545 2.755717 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780872 3.754882 39 H 3.755004 3.880101 2.130443 3.634373 4.939088 40 H 5.160537 5.068033 3.424298 5.641056 6.474509 41 H 5.625923 5.705837 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752884 6.272106 5.569386 43 H 4.950297 5.421946 7.181671 5.813770 3.495943 44 H 6.467501 4.458298 4.880760 7.254568 7.021125 45 H 6.338523 6.921046 8.607437 6.861631 4.845918 46 H 4.583206 5.063662 6.148123 4.728085 3.726663 47 H 8.289259 8.742847 10.415733 8.629938 6.866034 48 H 7.054670 7.380765 8.513487 7.064910 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512652 4.146254 6.839441 4.231984 4.779345 22 C 6.655692 7.280753 1.367527 8.011137 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900717 7.769914 1.475711 9.254223 9.142750 25 C 4.684828 4.171941 7.311837 5.296244 4.834831 26 C 9.124262 9.134442 2.510007 10.489528 10.501685 27 C 8.074004 7.529426 2.484058 9.380446 8.907532 28 C 10.313603 10.123244 3.780473 11.671554 11.503344 29 C 9.392823 8.694986 3.763681 10.681040 10.061434 30 C 10.435250 9.928398 4.269683 11.759946 11.305613 31 C 11.783001 11.147785 5.704833 13.092677 12.514532 32 H 2.751528 3.851422 4.310060 3.981734 4.821662 33 H 4.138268 4.472276 3.620156 5.461276 5.724229 34 H 2.923650 4.159917 4.699419 4.202541 5.157465 35 H 4.563977 3.834154 4.110208 5.585838 4.990179 36 H 3.375094 3.006841 5.356554 4.162108 3.855514 37 H 4.556882 4.632059 4.321605 5.525394 5.585753 38 H 3.997446 2.872093 4.913254 5.045399 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413927 4.632975 7.091059 4.060345 5.146436 43 H 7.572999 8.317818 2.212377 8.918186 9.575196 44 H 5.569296 4.710963 8.037667 6.064273 5.265052 45 H 9.262120 9.535482 2.740315 10.628006 10.875577 46 H 7.297122 6.558674 2.673345 8.561395 7.928418 47 H 11.252922 11.158226 4.654763 12.618531 12.536043 48 H 9.718191 8.765729 4.630847 10.952556 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793363 8.844421 0.000000 24 C 7.843514 2.537864 9.783527 0.000000 25 C 2.091330 7.716199 5.337618 8.016058 0.000000 26 C 8.969217 3.031489 11.090753 1.400543 9.219344 27 C 7.912507 3.763497 9.721803 1.400290 7.723255 28 C 9.999771 4.411582 12.189339 2.421708 10.038467 29 C 9.060380 4.946476 10.952174 2.422041 8.678619 30 C 10.041775 5.207870 12.127889 2.794155 9.794221 31 C 11.273825 6.619063 13.399594 4.229328 10.874875 32 H 4.832755 4.221058 4.846770 5.693994 5.970477 33 H 3.238880 3.841732 6.110487 4.618077 3.884570 34 H 2.644493 4.519785 5.146229 5.958071 4.136263 35 H 6.343522 4.880739 5.735012 4.918795 6.513620 36 H 6.019828 5.791751 4.337322 6.413448 6.495760 37 H 6.910560 4.656938 5.955571 5.393412 7.551920 38 H 3.704532 5.656326 5.087187 5.589051 3.184292 39 H 4.595399 7.261740 3.369127 7.389946 4.182205 40 H 4.722688 8.516351 2.161401 9.973855 6.027004 41 H 5.583607 9.420756 2.144272 9.812070 5.308403 42 H 1.080324 6.936068 4.875499 8.214229 3.150689 43 H 7.627232 1.079887 9.814687 2.942653 8.520801 44 H 3.135597 8.553204 5.900962 8.606027 1.080414 45 H 9.184819 2.744474 11.344375 2.162216 9.659714 46 H 7.222707 4.025594 8.807579 2.146609 6.914282 47 H 10.899896 5.074692 13.184829 3.404348 11.001008 48 H 9.327782 5.884771 11.093451 3.405004 8.708104 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758137 4.829194 6.832899 6.067849 6.966364 34 H 7.024210 6.363430 8.231548 7.673563 8.518268 35 H 6.212574 4.762632 7.163986 5.943209 7.049101 36 H 7.669867 6.423345 8.738996 7.662050 8.736743 37 H 6.492395 5.654765 7.606871 6.901387 7.786401 38 H 6.948535 5.178356 7.790319 6.254789 7.490015 39 H 8.782987 6.971434 9.664033 8.044326 9.336831 40 H 11.151141 10.207650 12.381900 11.535503 12.558994 41 H 11.193816 9.449401 12.122710 10.524675 11.819560 42 H 9.271596 8.449213 10.384323 9.654686 10.559010 43 H 2.929377 4.299330 4.257792 5.300014 5.282800 44 H 9.813078 8.162675 10.524925 8.998947 10.153808 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280784 3.311166 0.000000 34 H 9.882593 2.593375 1.778220 0.000000 35 H 8.298445 3.058451 4.284256 4.731335 0.000000 36 H 10.024457 2.492503 4.744049 4.530421 1.775870 37 H 9.105290 2.474291 4.898213 4.856637 1.774414 38 H 8.657071 4.034873 2.572958 3.479161 3.481825 39 H 10.487244 4.307467 4.508506 4.617104 3.520601 40 H 13.918440 4.511659 6.141412 4.677973 6.461235 41 H 12.964916 5.797728 6.571340 6.157237 5.546251 42 H 11.839290 4.756535 3.631925 2.540548 6.742442 43 H 6.622698 5.156362 4.672042 5.294016 5.938842 44 H 11.139302 6.907508 4.774858 5.187931 7.120442 45 H 4.583610 6.828088 6.012609 7.076992 6.644787 46 H 4.597285 5.590123 4.284285 5.828491 3.961181 47 H 2.675855 8.947502 7.747382 9.089512 8.164024 48 H 2.675816 8.060174 6.518671 8.176638 6.188555 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815873 0.000000 39 H 3.153423 4.692143 2.393192 0.000000 40 H 4.969719 6.178753 6.022912 4.948357 0.000000 41 H 4.520723 6.287311 4.733353 2.493877 4.298097 42 H 6.245871 7.042958 4.521949 5.253642 4.319439 43 H 6.830310 5.623534 6.644810 8.319554 9.356137 44 H 7.183505 8.308043 3.708116 4.556729 6.825970 45 H 7.949684 6.654999 7.500373 9.294675 11.201848 46 H 5.632019 5.100489 4.219846 5.944617 9.440908 47 H 9.706860 8.492765 8.836554 10.724853 13.291613 48 H 7.932550 7.349160 6.310263 8.009608 11.864305 41 42 43 44 45 41 H 0.000000 42 H 6.041437 0.000000 43 H 10.463957 7.607146 0.000000 44 H 5.538937 4.166622 9.360791 0.000000 45 H 11.637313 9.365308 2.295164 10.335181 0.000000 46 H 8.426306 7.828670 4.766032 7.323606 4.294959 47 H 13.175711 11.237842 4.714511 11.497733 2.454781 48 H 10.460252 10.015648 6.315945 8.905228 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973264217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8552105768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1351 251. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 -0.000003513 -0.000002345 2 9 0.000000383 -0.000002268 -0.000000409 3 9 -0.000000348 0.000002025 0.000000479 4 8 -0.000000274 0.000001691 0.000000606 5 7 0.000000300 -0.000000915 0.000003222 6 7 0.000000203 -0.000000361 -0.000001685 7 7 -0.000000070 0.000000578 0.000004201 8 7 0.000000268 -0.000000684 0.000005655 9 7 -0.000000172 0.000002012 -0.000000659 10 6 -0.000000028 0.000000189 0.000000163 11 6 0.000000032 -0.000000391 -0.000001786 12 6 0.000000243 -0.000001291 0.000001531 13 6 -0.000000126 0.000000676 0.000000238 14 6 -0.000000277 0.000001158 -0.000003093 15 6 -0.000000011 -0.000001301 -0.000001759 16 6 0.000000107 -0.000000577 0.000000027 17 6 -0.000000415 0.000002409 0.000000587 18 6 0.000000347 -0.000001552 -0.000001688 19 6 0.000000036 -0.000000148 0.000000049 20 6 -0.000000492 0.000002888 0.000000683 21 6 0.000000394 -0.000001692 0.000004258 22 6 0.000000528 -0.000003241 -0.000002305 23 6 -0.000000272 0.000001600 0.000000373 24 6 -0.000000005 -0.000000822 -0.000001605 25 6 0.000000018 0.000000566 0.000005640 26 6 0.000000262 -0.000001818 -0.000002086 27 6 -0.000000138 0.000000933 -0.000000799 28 6 0.000000220 -0.000001038 -0.000002015 29 6 -0.000000172 0.000001642 -0.000000457 30 6 0.000000080 0.000000683 -0.000001129 31 6 -0.000000786 0.000001165 -0.000000552 32 1 0.000000204 -0.000001401 -0.000002179 33 1 0.000000308 -0.000001501 0.000001630 34 1 0.000000471 -0.000002591 0.000001107 35 1 -0.000000433 0.000002194 -0.000002751 36 1 -0.000000378 0.000001758 -0.000003067 37 1 -0.000000217 0.000000701 -0.000004465 38 1 -0.000000278 0.000001805 0.000001932 39 1 -0.000000575 0.000003398 0.000000806 40 1 0.000000198 -0.000001163 -0.000000176 41 1 -0.000000723 0.000004241 0.000000965 42 1 0.000000568 -0.000002881 0.000003824 43 1 0.000000709 -0.000004400 -0.000002353 44 1 -0.000000151 0.000001629 0.000006636 45 1 0.000000494 -0.000003170 -0.000002643 46 1 -0.000000305 0.000001712 -0.000000448 47 1 0.000000243 -0.000001915 -0.000002197 48 1 -0.000000544 0.000002984 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006636 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 0.000000403 RMS 0.000000087 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= 4.09D-12 DEPred=-1.90D-11 R=-2.16D-01 Trust test=-2.16D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00322 0.00378 0.00477 0.00601 Eigenvalues --- 0.00730 0.00937 0.01183 0.01485 0.01549 Eigenvalues --- 0.01692 0.01842 0.01933 0.02091 0.02102 Eigenvalues --- 0.02149 0.02162 0.02167 0.02195 0.02204 Eigenvalues --- 0.02214 0.02216 0.02218 0.02247 0.02258 Eigenvalues --- 0.02273 0.02285 0.02288 0.02316 0.02471 Eigenvalues --- 0.02513 0.02583 0.02707 0.03526 0.03883 Eigenvalues --- 0.04951 0.05124 0.05345 0.05579 0.05612 Eigenvalues --- 0.05690 0.06049 0.06500 0.06588 0.06980 Eigenvalues --- 0.07661 0.08273 0.08401 0.09346 0.12353 Eigenvalues --- 0.14705 0.15076 0.15580 0.15936 0.15971 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16036 0.16073 0.16149 0.16410 0.17119 Eigenvalues --- 0.17500 0.19394 0.20888 0.21967 0.22277 Eigenvalues --- 0.22798 0.23139 0.23340 0.23864 0.23987 Eigenvalues --- 0.24285 0.24737 0.24841 0.25002 0.25147 Eigenvalues --- 0.25288 0.25823 0.25916 0.26489 0.27393 Eigenvalues --- 0.28240 0.28969 0.29650 0.30297 0.31855 Eigenvalues --- 0.32542 0.32656 0.33791 0.34482 0.34517 Eigenvalues --- 0.34542 0.34616 0.34701 0.34850 0.35128 Eigenvalues --- 0.35442 0.35491 0.35534 0.35590 0.35666 Eigenvalues --- 0.35751 0.35785 0.36022 0.36061 0.36214 Eigenvalues --- 0.36427 0.40226 0.41382 0.42121 0.42640 Eigenvalues --- 0.43079 0.43499 0.44489 0.45905 0.46113 Eigenvalues --- 0.46600 0.46845 0.47485 0.47711 0.47880 Eigenvalues --- 0.47954 0.49169 0.49932 0.50357 0.51828 Eigenvalues --- 0.52504 0.53606 0.54976 0.56373 0.61103 Eigenvalues --- 0.64480 0.65616 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.89266227D-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: 0.33042 0.66958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 -0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 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D116 0.00041 -0.00000 -0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 -0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.774244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700896 2.596248 2 9 0 -3.549670 -1.000736 1.766275 3 9 0 -6.991795 -0.957071 -1.399276 4 8 0 -0.814825 0.236766 -1.265398 5 7 0 -2.119570 2.019193 0.700764 6 7 0 1.555877 -1.052533 0.249817 7 7 0 -1.849176 2.725828 -0.421484 8 7 0 -3.659157 3.572177 0.623346 9 7 0 8.633501 0.989691 -1.670664 10 6 0 -1.514223 -0.222250 -0.134410 11 6 0 -0.878660 -1.580661 0.289013 12 6 0 -1.367549 0.817610 1.004264 13 6 0 -2.998776 -0.433040 -0.467701 14 6 0 -0.819003 -2.561793 -0.886265 15 6 0 0.489605 -1.408127 0.897897 16 6 0 -3.943029 -0.806588 0.487185 17 6 0 -3.470921 -0.247092 -1.766972 18 6 0 2.659172 -0.984102 1.074750 19 6 0 -5.286095 -0.988984 0.207903 20 6 0 -4.810053 -0.419449 -2.100328 21 6 0 -3.204228 2.529795 1.300471 22 6 0 2.417776 -1.300091 2.383188 23 6 0 -5.695332 -0.787495 -1.100845 24 6 0 3.954251 -0.573955 0.498320 25 6 0 -2.799530 3.644627 -0.422036 26 6 0 5.152424 -0.726675 1.207249 27 6 0 3.990772 -0.017007 -0.785925 28 6 0 6.357907 -0.324141 0.655488 29 6 0 5.190846 0.387030 -1.349279 30 6 0 6.380028 0.235820 -0.627367 31 6 0 7.626264 0.652455 -1.204456 32 1 0 -1.530054 -1.997431 1.061947 33 1 0 -0.313451 1.081787 1.108046 34 1 0 -1.735762 0.429446 1.952765 35 1 0 -0.160519 -2.178914 -1.666709 36 1 0 -1.815210 -2.714698 -1.308029 37 1 0 -0.436364 -3.526948 -0.546324 38 1 0 -1.012987 1.183512 -1.365902 39 1 0 -2.758183 0.034112 -2.532324 40 1 0 -5.982965 -1.275834 0.984927 41 1 0 -5.163934 -0.272665 -3.113423 42 1 0 -3.613649 2.120710 2.212680 43 1 0 3.102708 -1.306896 3.218040 44 1 0 -2.867072 4.390566 -1.200693 45 1 0 5.152888 -1.174253 2.194813 46 1 0 3.064528 0.097290 -1.336278 47 1 0 7.280873 -0.447184 1.210434 48 1 0 5.210538 0.819911 -2.342971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599736 4.266360 6.292705 0.000000 5 N 5.073788 3.507202 6.083329 2.957228 0.000000 6 N 2.560109 5.326249 8.705821 3.094898 4.811212 7 N 5.960541 4.643840 6.400496 2.824448 1.353472 8 N 7.159363 4.714850 5.975915 4.773106 2.188169 9 N 9.347972 12.814210 15.748441 9.486938 11.059479 10 C 3.851021 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372566 2.392344 3.829927 12 C 3.663079 2.940866 6.368567 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855128 14 C 3.920839 4.114536 6.398568 2.824126 5.019518 15 C 1.745011 4.151601 7.839120 3.014474 4.311980 16 C 5.234332 1.352219 3.588365 3.734407 3.369815 17 C 6.251443 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247255 9.963066 4.362964 5.656502 19 C 6.542719 2.333202 2.343813 4.864702 4.395329 20 C 7.400210 4.108172 2.353828 4.133954 4.586043 21 C 5.943038 3.577842 5.813135 4.189381 1.340465 22 C 1.715535 6.006713 10.147154 5.111146 5.868194 23 C 7.497851 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622249 11.115916 5.148986 6.607322 25 C 7.097816 5.189491 6.301247 4.032844 2.089274 26 C 4.705541 8.724336 12.422927 6.530716 7.789622 27 C 4.968966 8.021203 11.039778 4.836120 6.610040 28 C 6.079533 9.992582 13.521731 7.446643 8.795503 29 C 6.287214 9.382387 12.256666 6.008136 7.765875 30 C 6.759385 10.288707 13.447100 7.223088 8.785643 31 C 8.190407 11.681600 14.707692 8.451538 10.023927 32 H 2.775223 2.359730 6.080344 3.304500 4.075689 33 H 3.334313 3.904264 7.419157 2.568788 2.075252 34 H 3.346363 2.317425 6.386274 3.352882 2.059637 35 H 4.388040 4.965866 6.944837 2.534695 5.202587 36 H 4.787515 3.923947 5.467597 3.116685 5.151466 37 H 3.827481 4.628447 7.092635 3.850433 5.928582 38 H 5.212861 4.584346 6.350539 0.972470 2.488774 39 H 6.458632 4.491694 4.493296 2.328694 3.847237 40 H 6.949117 2.570430 2.608405 5.836231 5.085644 41 H 8.353038 5.191087 2.597650 4.752838 5.391548 42 H 5.823245 3.153854 5.825018 4.845584 2.128019 43 H 2.452409 6.815826 11.105899 6.150705 6.683691 44 H 8.043809 6.191525 6.756478 4.633569 3.130130 45 H 4.439175 8.714830 12.667201 7.041138 8.082012 46 H 4.898316 7.387767 10.111641 3.882506 5.892208 47 H 6.780116 10.858915 14.518252 8.493401 9.731963 48 H 7.108273 9.845907 12.367100 6.148676 8.027022 6 7 8 9 10 6 N 0.000000 7 N 5.130404 0.000000 8 N 6.980261 2.254773 0.000000 9 N 7.612601 10.698652 12.768756 0.000000 10 C 3.203515 2.980901 4.424095 10.334659 0.000000 11 C 2.491471 4.471304 5.864697 10.046305 1.558366 12 C 3.551485 2.430230 3.603360 10.354026 1.549000 13 C 4.652253 3.361869 4.203362 11.780541 1.536038 14 C 3.034567 5.407052 6.926109 10.128087 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509518 4.205694 4.390069 12.886117 2.574282 17 C 5.475844 3.643987 4.509530 12.167823 2.548439 18 C 1.379295 6.027230 7.802866 6.864821 4.411315 19 C 6.842395 5.099839 4.860422 14.184474 3.864204 20 C 6.815353 4.634445 4.967498 13.524032 3.842684 21 C 6.049425 2.199937 1.323639 12.301682 3.533943 22 C 2.314179 6.502391 7.985308 7.766083 4.791728 23 C 7.380688 5.253369 5.111319 14.449863 4.328415 24 C 2.458250 6.739020 8.670065 5.389328 5.516181 25 C 6.440829 1.321879 1.355371 11.803472 4.085032 26 C 3.736042 7.974644 9.821661 4.831790 6.818993 27 C 2.841442 6.462272 8.566778 4.832301 5.547212 28 C 4.873871 8.821474 10.748204 3.509339 7.912316 29 C 4.224033 7.476142 9.610357 3.509752 6.841424 30 C 5.069689 8.600136 10.652737 2.595174 7.922880 31 C 6.470819 9.731182 11.799422 1.160001 9.244383 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964164 2.720438 4.198895 9.368973 2.164732 34 H 3.991388 3.305039 3.917085 10.998396 2.197746 35 H 2.808526 5.334665 7.110546 9.347452 2.830015 36 H 4.068648 5.512389 6.830457 11.091868 2.771330 37 H 3.274995 6.411616 7.883659 10.194440 3.500353 38 H 3.769550 1.992455 4.082284 9.653247 1.934936 39 H 5.247116 3.539389 4.825755 11.464120 2.713513 40 H 7.577888 5.922795 5.388324 15.027503 4.725740 41 H 7.554828 5.217769 5.568716 13.929978 4.711417 42 H 6.375444 3.227746 2.152861 12.897761 3.925033 43 H 3.356744 7.350521 8.732732 7.730679 5.807876 44 H 7.161968 2.101102 2.150413 12.002083 4.923945 45 H 4.091004 8.431165 10.131645 5.633759 7.126146 46 H 2.472614 5.647172 7.818113 5.649925 4.744634 47 H 5.836507 9.802498 11.669798 3.492126 8.900163 48 H 4.856454 7.560701 9.749128 3.492491 7.154456 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837531 4.492079 17 C 3.567253 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411985 5.890262 4.293295 2.217677 19 C 4.447711 4.387820 2.448947 4.860642 5.831851 20 C 4.744809 4.797879 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414212 22 C 3.915454 4.551349 6.182101 4.770529 2.436309 23 C 5.075544 5.073219 2.792477 5.193531 6.529441 24 C 4.941083 5.523947 7.021228 5.352806 3.585983 25 C 5.612394 3.475188 4.082788 6.531282 6.171787 26 C 6.160067 6.703437 8.326688 6.588505 4.722494 27 C 5.226076 5.710776 7.009146 5.442420 4.126577 28 C 7.353982 7.817155 9.424485 7.674120 5.972500 29 C 6.587467 6.981197 8.277657 6.710307 5.511266 30 C 7.538429 7.938870 9.403980 7.727853 6.302862 31 C 8.919137 9.262527 10.705727 9.041856 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072732 35 H 2.167598 4.191679 3.541384 1.090545 2.755717 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780871 3.754885 39 H 3.755002 3.880102 2.130443 3.634371 4.939089 40 H 5.160538 5.068032 3.424298 5.641060 6.474508 41 H 5.625922 5.705837 3.422496 5.392473 7.024419 42 H 4.988066 2.864141 3.752885 6.272107 5.569384 43 H 4.950297 5.421949 7.181672 5.813768 3.495943 44 H 6.467500 4.458298 4.880758 7.254567 7.021125 45 H 6.338518 6.921057 8.607438 6.861617 4.845915 46 H 4.583211 5.063625 6.148115 4.728112 3.726666 47 H 8.289256 8.742849 10.415734 8.629931 6.866033 48 H 7.054674 7.380733 8.513481 7.064932 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796808 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512650 4.146255 6.839435 4.231983 4.779347 22 C 6.655690 7.280754 1.367527 8.011134 8.550963 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900714 7.769914 1.475711 9.254220 9.142750 25 C 4.684825 4.171941 7.311835 5.296242 4.834831 26 C 9.124261 9.134444 2.510006 10.489526 10.501686 27 C 8.073998 7.529425 2.484058 9.380441 8.907533 28 C 10.313601 10.123246 3.780473 11.671552 11.503345 29 C 9.392816 8.694986 3.763681 10.681035 10.061435 30 C 10.435245 9.928399 4.269682 11.759942 11.305615 31 C 11.782996 11.147786 5.704832 13.092673 12.514534 32 H 2.751527 3.851419 4.310059 3.981733 4.821659 33 H 4.138268 4.472276 3.620151 5.461276 5.724229 34 H 2.923650 4.159918 4.699412 4.202540 5.157465 35 H 4.563981 3.834156 4.110210 5.585842 4.990182 36 H 3.375099 3.006840 5.356555 4.162113 3.855514 37 H 4.556884 4.632059 4.321607 5.525396 5.585752 38 H 3.997446 2.872093 4.913255 5.045398 4.186476 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413926 4.632977 7.091052 4.060344 5.146438 43 H 7.572997 8.317819 2.212377 8.918184 9.575197 44 H 5.569293 4.710963 8.037665 6.064270 5.265051 45 H 9.262120 9.535483 2.740314 10.628005 10.875577 46 H 7.297113 6.558672 2.673345 8.561389 7.928418 47 H 11.252921 11.158228 4.654763 12.618530 12.536045 48 H 9.718182 8.765728 4.630847 10.952550 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888195 0.000000 23 C 4.793363 8.844420 0.000000 24 C 7.843503 2.537864 9.783526 0.000000 25 C 2.091330 7.716204 5.337617 8.016050 0.000000 26 C 8.969220 3.031490 11.090753 1.400543 9.219351 27 C 7.912475 3.763495 9.721802 1.400290 7.723223 28 C 9.999769 4.411582 12.189338 2.421708 10.038467 29 C 9.060347 4.946473 10.952173 2.422041 8.678585 30 C 10.041755 5.207869 12.127889 2.794155 9.794204 31 C 11.273803 6.619061 13.399594 4.229327 10.874855 32 H 4.832755 4.221058 4.846767 5.693994 5.970477 33 H 3.238880 3.841736 6.110487 4.618066 3.884570 34 H 2.644493 4.519784 5.146229 5.958060 4.136263 35 H 6.343522 4.880737 5.735016 4.918799 6.513619 36 H 6.019830 5.791750 4.337325 6.413451 6.495759 37 H 6.910561 4.656935 5.955572 5.393418 7.551919 38 H 3.704532 5.656332 5.087187 5.589050 3.184291 39 H 4.595401 7.261743 3.369127 7.389948 4.182206 40 H 4.722686 8.516348 2.161401 9.973851 6.027001 41 H 5.583609 9.420757 2.144272 9.812073 5.308404 42 H 1.080324 6.936068 4.875500 8.214217 3.150689 43 H 7.627235 1.079887 9.814686 2.942652 8.520807 44 H 3.135597 8.553210 5.900961 8.606019 1.080414 45 H 9.184835 2.744477 11.344374 2.162215 9.659734 46 H 7.222660 4.025591 8.807577 2.146609 6.914233 47 H 10.899901 5.074693 13.184829 3.404348 11.001018 48 H 9.327736 5.884768 11.093450 3.405004 8.708054 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073725 7.527959 8.391102 33 H 5.758139 4.829162 6.832896 6.067818 6.966347 34 H 7.024209 6.363406 8.231543 7.673538 8.518253 35 H 6.212567 4.762650 7.163983 5.943226 7.049108 36 H 7.669861 6.423360 8.738993 7.662064 8.736749 37 H 6.492388 5.654788 7.606868 6.901410 7.786411 38 H 6.948540 5.178342 7.790322 6.254775 7.490009 39 H 8.782990 6.971436 9.664036 8.044328 9.336834 40 H 11.151139 10.207644 12.381897 11.535497 12.558989 41 H 11.193818 9.449404 12.122712 10.524679 11.819564 42 H 9.271597 8.449182 10.384318 9.654653 10.558989 43 H 2.929380 4.299326 4.257793 5.300010 5.282797 44 H 9.813086 8.162644 10.524928 8.998912 10.153792 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280765 3.311168 0.000000 34 H 9.882576 2.593377 1.778220 0.000000 35 H 8.298453 3.058451 4.284253 4.731334 0.000000 36 H 10.024464 2.492503 4.744048 4.530423 1.775871 37 H 9.105302 2.474290 4.898212 4.856638 1.774414 38 H 8.657064 4.034873 2.572958 3.479161 3.481824 39 H 10.487246 4.307465 4.508507 4.617105 3.520602 40 H 13.918435 4.511657 6.141411 4.677972 6.461239 41 H 12.964921 5.797724 6.571341 6.157238 5.546254 42 H 11.839267 4.756536 3.631925 2.540548 6.742442 43 H 6.622695 5.156362 4.672048 5.294016 5.938841 44 H 11.139282 6.907507 4.774858 5.187931 7.120440 45 H 4.583611 6.828084 6.012624 7.077001 6.644771 46 H 4.597285 5.590127 4.284238 5.828457 3.961214 47 H 2.675854 8.947500 7.747386 9.089513 8.164016 48 H 2.675816 8.060177 6.518631 8.176606 6.188581 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153419 4.692141 2.393193 0.000000 40 H 4.969725 6.178756 6.022911 4.948357 0.000000 41 H 4.520722 6.287310 4.733354 2.493877 4.298097 42 H 6.245874 7.042959 4.521949 5.253644 4.319438 43 H 6.830309 5.623531 6.644817 8.319557 9.356133 44 H 7.183502 8.308042 3.708115 4.556730 6.825966 45 H 7.949670 6.654979 7.500384 9.294677 11.201847 46 H 5.632043 5.100526 4.219820 5.944618 9.440900 47 H 9.706853 8.492755 8.836560 10.724856 13.291611 48 H 7.932571 7.349192 6.310241 8.009610 11.864298 41 42 43 44 45 41 H 0.000000 42 H 6.041440 0.000000 43 H 10.463958 7.607147 0.000000 44 H 5.538938 4.166622 9.360798 0.000000 45 H 11.637313 9.365322 2.295174 10.335204 0.000000 46 H 8.426309 7.828625 4.766026 7.323556 4.294959 47 H 13.175713 11.237846 4.714514 11.497745 2.454782 48 H 10.460257 10.015603 6.315939 8.905176 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976418938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555260408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1630 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000003478 -0.000002312 2 9 0.000000393 -0.000002289 -0.000000363 3 9 -0.000000345 0.000002023 0.000000473 4 8 -0.000000295 0.000001637 0.000000619 5 7 0.000000238 -0.000000892 0.000003409 6 7 -0.000000092 -0.000000404 -0.000001625 7 7 -0.000000051 0.000000549 0.000004154 8 7 0.000000225 -0.000000793 0.000005723 9 7 -0.000000371 0.000001930 -0.000000571 10 6 -0.000000007 0.000000172 0.000000184 11 6 0.000000027 -0.000000381 -0.000001760 12 6 0.000000286 -0.000001360 0.000001531 13 6 -0.000000097 0.000000665 0.000000241 14 6 -0.000000268 0.000001168 -0.000003091 15 6 0.000000301 -0.000001238 -0.000001943 16 6 0.000000088 -0.000000566 -0.000000084 17 6 -0.000000408 0.000002411 0.000000610 18 6 0.000000153 -0.000001534 -0.000001867 19 6 0.000000023 -0.000000165 0.000000033 20 6 -0.000000495 0.000002900 0.000000682 21 6 0.000000391 -0.000001679 0.000004180 22 6 0.000000521 -0.000003317 -0.000002089 23 6 -0.000000267 0.000001595 0.000000421 24 6 0.000000166 -0.000000799 -0.000001551 25 6 0.000000030 0.000000710 0.000005625 26 6 0.000000321 -0.000001762 -0.000002010 27 6 -0.000000181 0.000000892 -0.000000905 28 6 0.000000130 -0.000001071 -0.000001792 29 6 -0.000000264 0.000001596 -0.000000584 30 6 -0.000000141 0.000000612 -0.000001057 31 6 -0.000000229 0.000001364 -0.000000804 32 1 0.000000200 -0.000001391 -0.000002187 33 1 0.000000289 -0.000001503 0.000001629 34 1 0.000000484 -0.000002573 0.000001088 35 1 -0.000000446 0.000002185 -0.000002738 36 1 -0.000000375 0.000001757 -0.000003071 37 1 -0.000000223 0.000000706 -0.000004470 38 1 -0.000000280 0.000001810 0.000001932 39 1 -0.000000574 0.000003419 0.000000811 40 1 0.000000205 -0.000001175 -0.000000184 41 1 -0.000000728 0.000004256 0.000000957 42 1 0.000000603 -0.000002865 0.000003757 43 1 0.000000734 -0.000004407 -0.000002332 44 1 -0.000000147 0.000001652 0.000006620 45 1 0.000000478 -0.000003084 -0.000002645 46 1 -0.000000312 0.000001642 -0.000000467 47 1 0.000000273 -0.000001841 -0.000002167 48 1 -0.000000521 0.000002914 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000031 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 53 DE= -2.73D-12 DEPred=-3.77D-11 R= 7.23D-02 Trust test= 7.23D-02 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00242 0.00311 0.00364 0.00541 0.00552 Eigenvalues --- 0.00728 0.00919 0.01218 0.01474 0.01552 Eigenvalues --- 0.01691 0.01842 0.01933 0.02080 0.02102 Eigenvalues --- 0.02149 0.02161 0.02165 0.02196 0.02203 Eigenvalues --- 0.02214 0.02215 0.02217 0.02247 0.02259 Eigenvalues --- 0.02273 0.02285 0.02288 0.02317 0.02474 Eigenvalues --- 0.02513 0.02587 0.02707 0.03374 0.03883 Eigenvalues --- 0.04950 0.05142 0.05307 0.05565 0.05612 Eigenvalues --- 0.05690 0.05993 0.06502 0.06568 0.07075 Eigenvalues --- 0.07652 0.08273 0.08389 0.09344 0.12363 Eigenvalues --- 0.14587 0.15314 0.15508 0.15968 0.15994 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16039 0.16073 0.16155 0.16413 0.17160 Eigenvalues --- 0.17509 0.19353 0.20912 0.21974 0.22217 Eigenvalues --- 0.22779 0.22985 0.23267 0.23885 0.24053 Eigenvalues --- 0.24210 0.24715 0.24857 0.24998 0.25211 Eigenvalues --- 0.25284 0.25832 0.25868 0.26552 0.27260 Eigenvalues --- 0.28264 0.28968 0.29670 0.30595 0.31888 Eigenvalues --- 0.32469 0.32777 0.33452 0.34512 0.34520 Eigenvalues --- 0.34563 0.34641 0.34773 0.34865 0.35087 Eigenvalues --- 0.35445 0.35489 0.35546 0.35585 0.35651 Eigenvalues --- 0.35730 0.35798 0.36029 0.36067 0.36200 Eigenvalues --- 0.36413 0.40371 0.41475 0.42128 0.42662 Eigenvalues --- 0.43073 0.43522 0.44247 0.45750 0.46267 Eigenvalues --- 0.46528 0.46852 0.47534 0.47710 0.47894 Eigenvalues --- 0.47961 0.49008 0.49912 0.50037 0.52009 Eigenvalues --- 0.52501 0.53596 0.55002 0.56375 0.61219 Eigenvalues --- 0.64743 0.65373 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.05674420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76406 0.23594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 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3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 -0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 -0.00000 0.00000 0.00000 -3.14077 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00673 0.00000 -0.00000 0.00000 0.00000 -0.00673 D85 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92624 -0.00000 -0.00001 0.00000 -0.00001 -2.92624 D90 0.21698 -0.00000 -0.00001 0.00000 -0.00001 0.21698 D91 0.23001 -0.00000 -0.00001 -0.00000 -0.00001 0.23001 D92 -2.90996 -0.00000 -0.00001 -0.00000 -0.00001 -2.90996 D93 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 0.00000 -0.00000 -0.00000 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0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00493 D121 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.064088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700893 2.596249 2 9 0 -3.549672 -1.000739 1.766273 3 9 0 -6.991793 -0.957072 -1.399282 4 8 0 -0.814824 0.236768 -1.265395 5 7 0 -2.119572 2.019193 0.700768 6 7 0 1.555877 -1.052532 0.249818 7 7 0 -1.849177 2.725830 -0.421478 8 7 0 -3.659160 3.572176 0.623349 9 7 0 8.633501 0.989685 -1.670669 10 6 0 -1.514223 -0.222249 -0.134408 11 6 0 -0.878660 -1.580660 0.289014 12 6 0 -1.367551 0.817610 1.004267 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819002 -2.561791 -0.886265 15 6 0 0.489606 -1.408125 0.897897 16 6 0 -3.943029 -0.806589 0.487183 17 6 0 -3.470919 -0.247090 -1.766972 18 6 0 2.659172 -0.984101 1.074750 19 6 0 -5.286095 -0.988986 0.207899 20 6 0 -4.810051 -0.419448 -2.100330 21 6 0 -3.204231 2.529793 1.300474 22 6 0 2.417777 -1.300089 2.383188 23 6 0 -5.695331 -0.787496 -1.100849 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799531 3.644630 -0.422030 26 6 0 5.152424 -0.726669 1.207251 27 6 0 3.990773 -0.017014 -0.785929 28 6 0 6.357907 -0.324136 0.655488 29 6 0 5.190847 0.387021 -1.349283 30 6 0 6.380029 0.235817 -0.627369 31 6 0 7.626265 0.652450 -1.204460 32 1 0 -1.530054 -1.997430 1.061947 33 1 0 -0.313453 1.081788 1.108050 34 1 0 -1.735765 0.429445 1.952767 35 1 0 -0.160519 -2.178912 -1.666708 36 1 0 -1.815209 -2.714696 -1.308029 37 1 0 -0.436363 -3.526946 -0.546324 38 1 0 -1.012987 1.183514 -1.365898 39 1 0 -2.758181 0.034115 -2.532324 40 1 0 -5.982966 -1.275838 0.984922 41 1 0 -5.163930 -0.272663 -3.113426 42 1 0 -3.613654 2.120706 2.212681 43 1 0 3.102709 -1.306894 3.218040 44 1 0 -2.867072 4.390570 -1.200686 45 1 0 5.152887 -1.174241 2.194818 46 1 0 3.064529 0.097279 -1.336283 47 1 0 7.280872 -0.447175 1.210437 48 1 0 5.210540 0.819896 -2.342978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599734 4.266360 6.292704 0.000000 5 N 5.073786 3.507203 6.083330 2.957228 0.000000 6 N 2.560109 5.326251 8.705820 3.094897 4.811213 7 N 5.960538 4.643841 6.400498 2.824449 1.353472 8 N 7.159362 4.714851 5.975917 4.773106 2.188169 9 N 9.347972 12.814213 15.748440 9.486938 11.059484 10 C 3.851020 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372567 2.392343 3.829927 12 C 3.663077 2.940867 6.368567 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855129 14 C 3.920840 4.114535 6.398567 2.824127 5.019518 15 C 1.745011 4.151602 7.839121 3.014473 4.311981 16 C 5.234333 1.352219 3.588365 3.734407 3.369816 17 C 6.251443 3.613587 3.610516 2.746004 3.612744 18 C 2.534319 6.247257 9.963067 4.362963 5.656503 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586044 21 C 5.943037 3.577843 5.813135 4.189381 1.340465 22 C 1.715535 6.006716 10.147155 5.111144 5.868194 23 C 7.497853 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622252 11.115916 5.148985 6.607324 25 C 7.097814 5.189493 6.301250 4.032845 2.089274 26 C 4.705541 8.724339 12.422927 6.530715 7.789621 27 C 4.968966 8.021207 11.039777 4.836120 6.610047 28 C 6.079533 9.992585 13.521730 7.446642 8.795504 29 C 6.287214 9.382390 12.256664 6.008137 7.765882 30 C 6.759385 10.288710 13.447099 7.223087 8.785647 31 C 8.190408 11.681603 14.707690 8.451538 10.023932 32 H 2.775223 2.359730 6.080345 3.304500 4.075689 33 H 3.334310 3.904265 7.419157 2.568788 2.075252 34 H 3.346363 2.317426 6.386274 3.352882 2.059637 35 H 4.388040 4.965865 6.944834 2.534695 5.202588 36 H 4.787516 3.923945 5.467595 3.116686 5.151466 37 H 3.827482 4.628446 7.092633 3.850434 5.928582 38 H 5.212859 4.584346 6.350539 0.972470 2.488774 39 H 6.458631 4.491694 4.493296 2.328693 3.847238 40 H 6.949119 2.570430 2.608405 5.836231 5.085645 41 H 8.353038 5.191087 2.597650 4.752837 5.391548 42 H 5.823245 3.153854 5.825017 4.845583 2.128019 43 H 2.452409 6.815829 11.105900 6.150703 6.683691 44 H 8.043806 6.191527 6.756482 4.633570 3.130130 45 H 4.439174 8.714832 12.667201 7.041136 8.082009 46 H 4.898317 7.387771 10.111639 3.882508 5.892218 47 H 6.780116 10.858917 14.518251 8.493399 9.731962 48 H 7.108274 9.845911 12.367098 6.148677 8.027032 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980262 2.254773 0.000000 9 N 7.612601 10.698656 12.768763 0.000000 10 C 3.203515 2.980902 4.424095 10.334660 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551486 2.430230 3.603360 10.354030 1.549000 13 C 4.652253 3.361870 4.203362 11.780541 1.536038 14 C 3.034567 5.407053 6.926109 10.128085 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205695 4.390070 12.886119 2.574282 17 C 5.475843 3.643989 4.509531 12.167821 2.548439 18 C 1.379295 6.027230 7.802867 6.864821 4.411316 19 C 6.842395 5.099841 4.860424 14.184474 3.864204 20 C 6.815352 4.634447 4.967499 13.524029 3.842684 21 C 6.049427 2.199937 1.323639 12.301688 3.533943 22 C 2.314179 6.502390 7.985309 7.766083 4.791727 23 C 7.380688 5.253370 5.111320 14.449861 4.328415 24 C 2.458250 6.739021 8.670068 5.389328 5.516182 25 C 6.440830 1.321879 1.355371 11.803477 4.085033 26 C 3.736043 7.974643 9.821660 4.831790 6.818993 27 C 2.841441 6.462278 8.566786 4.832301 5.547214 28 C 4.873872 8.821473 10.748205 3.509339 7.912316 29 C 4.224033 7.476148 9.610365 3.509752 6.841425 30 C 5.069689 8.600139 10.652742 2.595174 7.922881 31 C 6.470819 9.731186 11.799428 1.160001 9.244384 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964166 2.720437 4.198895 9.368979 2.164732 34 H 3.991390 3.305040 3.917085 10.998402 2.197746 35 H 2.808526 5.334666 7.110546 9.347450 2.830015 36 H 4.068648 5.512391 6.830457 11.091866 2.771330 37 H 3.274994 6.411618 7.883660 10.194437 3.500353 38 H 3.769549 1.992456 4.082284 9.653248 1.934936 39 H 5.247114 3.539391 4.825755 11.464117 2.713513 40 H 7.577889 5.922797 5.388325 15.027504 4.725740 41 H 7.554827 5.217771 5.568717 13.929974 4.711417 42 H 6.375446 3.227746 2.152861 12.897768 3.925032 43 H 3.356744 7.350519 8.732732 7.730680 5.807876 44 H 7.161968 2.101102 2.150413 12.002087 4.923946 45 H 4.091005 8.431161 10.131642 5.633759 7.126145 46 H 2.472613 5.647182 7.818124 5.649925 4.744636 47 H 5.836508 9.802495 11.669797 3.492126 8.900163 48 H 4.856453 7.560711 9.749139 3.492491 7.154459 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837530 4.492080 17 C 3.567253 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411987 5.890262 4.293295 2.217677 19 C 4.447712 4.387821 2.448947 4.860640 5.831851 20 C 4.744809 4.797879 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414213 22 C 3.915454 4.551349 6.182101 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193529 6.529442 24 C 4.941083 5.523950 7.021228 5.352805 3.585983 25 C 5.612395 3.475188 4.082790 6.531283 6.171788 26 C 6.160067 6.703437 8.326688 6.588506 4.722495 27 C 5.226076 5.710782 7.009146 5.442417 4.126577 28 C 7.353982 7.817156 9.424485 7.674121 5.972500 29 C 6.587466 6.981203 8.277657 6.710304 5.511266 30 C 7.538429 7.938874 9.403980 7.727852 6.302862 31 C 8.919136 9.262531 10.705727 9.041855 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072733 35 H 2.167598 4.191680 3.541382 1.090545 2.755717 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780871 3.754884 39 H 3.755002 3.880101 2.130443 3.634371 4.939088 40 H 5.160538 5.068033 3.424298 5.641058 6.474509 41 H 5.625922 5.705837 3.422496 5.392472 7.024419 42 H 4.988065 2.864140 3.752884 6.272106 5.569385 43 H 4.950297 5.421949 7.181672 5.813768 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021125 45 H 6.338519 6.921055 8.607438 6.861620 4.845916 46 H 4.583210 5.063634 6.148116 4.728106 3.726666 47 H 8.289257 8.742849 10.415733 8.629932 6.866033 48 H 7.054673 7.380741 8.513481 7.064927 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146255 6.839437 4.231983 4.779347 22 C 6.655691 7.280754 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769913 1.475711 9.254221 9.142749 25 C 4.684827 4.171943 7.311835 5.296244 4.834833 26 C 9.124262 9.134442 2.510006 10.489527 10.501685 27 C 8.073999 7.529424 2.484058 9.380442 8.907531 28 C 10.313602 10.123244 3.780473 11.671552 11.503343 29 C 9.392818 8.694985 3.763681 10.681036 10.061433 30 C 10.435247 9.928397 4.269682 11.759943 11.305613 31 C 11.782997 11.147784 5.704832 13.092674 12.514532 32 H 2.751528 3.851420 4.310059 3.981734 4.821661 33 H 4.138268 4.472276 3.620153 5.461276 5.724230 34 H 2.923650 4.159918 4.699414 4.202541 5.157465 35 H 4.563979 3.834154 4.110209 5.585840 4.990180 36 H 3.375097 3.006840 5.356555 4.162110 3.855513 37 H 4.556883 4.632058 4.321606 5.525395 5.585752 38 H 3.997446 2.872093 4.913254 5.045398 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413926 4.632976 7.091054 4.060344 5.146437 43 H 7.572999 8.317819 2.212377 8.918186 9.575197 44 H 5.569295 4.710966 8.037665 6.064273 5.265055 45 H 9.262121 9.535482 2.740314 10.628006 10.875576 46 H 7.297115 6.558671 2.673345 8.561390 7.928417 47 H 11.252922 11.158226 4.654763 12.618530 12.536043 48 H 9.718184 8.765727 4.630847 10.952551 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793364 8.844421 0.000000 24 C 7.843506 2.537864 9.783526 0.000000 25 C 2.091330 7.716203 5.337620 8.016052 0.000000 26 C 8.969221 3.031490 11.090753 1.400543 9.219349 27 C 7.912483 3.763496 9.721801 1.400290 7.723230 28 C 9.999770 4.411582 12.189338 2.421708 10.038467 29 C 9.060355 4.946474 10.952172 2.422041 8.678592 30 C 10.041760 5.207870 12.127888 2.794155 9.794207 31 C 11.273809 6.619061 13.399593 4.229327 10.874859 32 H 4.832755 4.221058 4.846768 5.693994 5.970478 33 H 3.238880 3.841735 6.110488 4.618069 3.884570 34 H 2.644493 4.519785 5.146229 5.958063 4.136263 35 H 6.343521 4.880737 5.735013 4.918798 6.513620 36 H 6.019829 5.791750 4.337323 6.413451 6.495761 37 H 6.910560 4.656936 5.955571 5.393416 7.551921 38 H 3.704532 5.656330 5.087187 5.589049 3.184292 39 H 4.595401 7.261742 3.369127 7.389946 4.182208 40 H 4.722687 8.516350 2.161401 9.973852 6.027004 41 H 5.583609 9.420756 2.144272 9.812071 5.308406 42 H 1.080324 6.936070 4.875500 8.214221 3.150689 43 H 7.627236 1.079887 9.814687 2.942652 8.520806 44 H 3.135597 8.553208 5.900964 8.606020 1.080414 45 H 9.184833 2.744477 11.344374 2.162215 9.659729 46 H 7.222671 4.025592 8.807576 2.146609 6.914243 47 H 10.899901 5.074693 13.184829 3.404348 11.001016 48 H 9.327747 5.884769 11.093448 3.405004 8.708065 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527958 8.391102 33 H 5.758139 4.829170 6.832897 6.067826 6.966352 34 H 7.024211 6.363412 8.231546 7.673545 8.518257 35 H 6.212569 4.762646 7.163984 5.943222 7.049107 36 H 7.669863 6.423356 8.738993 7.662061 8.736747 37 H 6.492389 5.654783 7.606869 6.901405 7.786409 38 H 6.948538 5.178344 7.790320 6.254777 7.490009 39 H 8.782988 6.971434 9.664033 8.044325 9.336831 40 H 11.151140 10.207646 12.381899 11.535499 12.558990 41 H 11.193816 9.449402 12.122710 10.524676 11.819561 42 H 9.271599 8.449190 10.384321 9.654661 10.558995 43 H 2.929379 4.299327 4.257793 5.300011 5.282798 44 H 9.813083 8.162650 10.524926 8.998919 10.153794 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280771 3.311167 0.000000 34 H 9.882582 2.593376 1.778220 0.000000 35 H 8.298451 3.058451 4.284254 4.731334 0.000000 36 H 10.024462 2.492503 4.744048 4.530422 1.775870 37 H 9.105299 2.474291 4.898212 4.856637 1.774414 38 H 8.657065 4.034873 2.572958 3.479161 3.481824 39 H 10.487243 4.307465 4.508506 4.617105 3.520601 40 H 13.918436 4.511658 6.141411 4.677973 6.461237 41 H 12.964917 5.797726 6.571341 6.157238 5.546251 42 H 11.839273 4.756535 3.631925 2.540548 6.742441 43 H 6.622695 5.156362 4.672047 5.294017 5.938841 44 H 11.139285 6.907508 4.774858 5.187931 7.120442 45 H 4.583610 6.828085 6.012621 7.077000 6.644775 46 H 4.597285 5.590126 4.284249 5.828465 3.961207 47 H 2.675854 8.947500 7.747386 9.089514 8.164017 48 H 2.675816 8.060177 6.518641 8.176615 6.188575 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815873 0.000000 39 H 3.153420 4.692141 2.393192 0.000000 40 H 4.969722 6.178755 6.022912 4.948357 0.000000 41 H 4.520721 6.287309 4.733353 2.493877 4.298097 42 H 6.245872 7.042958 4.521949 5.253643 4.319438 43 H 6.830309 5.623531 6.644815 8.319556 9.356136 44 H 7.183505 8.308043 3.708117 4.556732 6.825969 45 H 7.949673 6.654983 7.500381 9.294675 11.201848 46 H 5.632038 5.100518 4.219825 5.944616 9.440902 47 H 9.706854 8.492757 8.836558 10.724853 13.291612 48 H 7.932566 7.349185 6.310245 8.009607 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041439 0.000000 43 H 10.463958 7.607149 0.000000 44 H 5.538941 4.166622 9.360797 0.000000 45 H 11.637311 9.365321 2.295171 10.335198 0.000000 46 H 8.426306 7.828635 4.766027 7.323566 4.294959 47 H 13.175711 11.237847 4.714514 11.497741 2.454781 48 H 10.460253 10.015614 6.315941 8.905186 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975117403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553958909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3168 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000003562 -0.000002339 2 9 0.000000408 -0.000002281 -0.000000355 3 9 -0.000000356 0.000002035 0.000000482 4 8 -0.000000279 0.000001696 0.000000642 5 7 0.000000138 -0.000000901 0.000003350 6 7 -0.000000122 -0.000000451 -0.000001600 7 7 0.000000071 0.000000558 0.000004107 8 7 0.000000297 -0.000000784 0.000005804 9 7 -0.000000373 0.000001955 -0.000000558 10 6 -0.000000044 0.000000158 0.000000186 11 6 0.000000021 -0.000000361 -0.000001738 12 6 0.000000289 -0.000001369 0.000001504 13 6 -0.000000119 0.000000680 0.000000249 14 6 -0.000000266 0.000001173 -0.000003092 15 6 0.000000338 -0.000001171 -0.000001957 16 6 0.000000085 -0.000000551 -0.000000117 17 6 -0.000000389 0.000002403 0.000000633 18 6 0.000000106 -0.000001566 -0.000001909 19 6 0.000000029 -0.000000148 0.000000045 20 6 -0.000000501 0.000002895 0.000000677 21 6 0.000000408 -0.000001631 0.000004240 22 6 0.000000530 -0.000003275 -0.000002039 23 6 -0.000000262 0.000001587 0.000000419 24 6 0.000000188 -0.000000810 -0.000001556 25 6 -0.000000068 0.000000584 0.000005581 26 6 0.000000365 -0.000001827 -0.000002021 27 6 -0.000000188 0.000000961 -0.000000918 28 6 0.000000140 -0.000001099 -0.000001850 29 6 -0.000000242 0.000001649 -0.000000533 30 6 -0.000000147 0.000000621 -0.000001049 31 6 -0.000000255 0.000001336 -0.000000801 32 1 0.000000202 -0.000001400 -0.000002192 33 1 0.000000284 -0.000001488 0.000001627 34 1 0.000000483 -0.000002566 0.000001085 35 1 -0.000000448 0.000002180 -0.000002734 36 1 -0.000000368 0.000001756 -0.000003066 37 1 -0.000000222 0.000000705 -0.000004471 38 1 -0.000000268 0.000001808 0.000001922 39 1 -0.000000594 0.000003396 0.000000802 40 1 0.000000201 -0.000001164 -0.000000182 41 1 -0.000000729 0.000004252 0.000000953 42 1 0.000000606 -0.000002849 0.000003763 43 1 0.000000738 -0.000004396 -0.000002329 44 1 -0.000000145 0.000001635 0.000006614 45 1 0.000000478 -0.000003130 -0.000002664 46 1 -0.000000323 0.000001673 -0.000000446 47 1 0.000000273 -0.000001880 -0.000002184 48 1 -0.000000532 0.000002962 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001828 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 0.000000057 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= 1.23D-11 DEPred=-3.06D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00317 0.00378 0.00451 0.00613 Eigenvalues --- 0.00730 0.00928 0.01187 0.01487 0.01554 Eigenvalues --- 0.01707 0.01855 0.01931 0.02090 0.02102 Eigenvalues --- 0.02150 0.02162 0.02167 0.02196 0.02206 Eigenvalues --- 0.02214 0.02216 0.02221 0.02247 0.02259 Eigenvalues --- 0.02274 0.02287 0.02288 0.02318 0.02472 Eigenvalues --- 0.02515 0.02591 0.02707 0.03463 0.03890 Eigenvalues --- 0.04955 0.05131 0.05344 0.05584 0.05612 Eigenvalues --- 0.05690 0.06040 0.06481 0.06581 0.07038 Eigenvalues --- 0.07664 0.08317 0.08413 0.09352 0.12336 Eigenvalues --- 0.14729 0.15195 0.15611 0.15943 0.15969 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16038 0.16072 0.16150 0.16426 0.17129 Eigenvalues --- 0.17516 0.19387 0.21092 0.21971 0.22284 Eigenvalues --- 0.22805 0.23160 0.23333 0.23896 0.23978 Eigenvalues --- 0.24274 0.24741 0.24853 0.24972 0.25112 Eigenvalues --- 0.25285 0.25835 0.25909 0.26517 0.27393 Eigenvalues --- 0.28253 0.28996 0.29664 0.30419 0.31870 Eigenvalues --- 0.32545 0.32678 0.33738 0.34506 0.34517 Eigenvalues --- 0.34544 0.34601 0.34690 0.34864 0.35129 Eigenvalues --- 0.35414 0.35490 0.35536 0.35591 0.35662 Eigenvalues --- 0.35749 0.35797 0.36016 0.36069 0.36202 Eigenvalues --- 0.36398 0.40365 0.41434 0.42135 0.42661 Eigenvalues --- 0.43061 0.43504 0.44450 0.45898 0.46336 Eigenvalues --- 0.46539 0.46831 0.47482 0.47706 0.47864 Eigenvalues --- 0.47956 0.49152 0.49903 0.50252 0.51946 Eigenvalues --- 0.52497 0.53604 0.54991 0.56392 0.61146 Eigenvalues --- 0.64601 0.65534 1.28599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.74500938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32702 0.67298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 0.00000 1.91106 A5 2.26768 0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 -0.00000 0.00000 1.96074 A17 1.85602 0.00000 -0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A19 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 -0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 -0.00000 -0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 -0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 -0.00000 0.00000 0.00000 2.09691 A54 1.92753 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 0.000006 0.000004 NO Predicted change in Energy=-6.012005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700900 2.596247 2 9 0 -3.549669 -1.000734 1.766275 3 9 0 -6.991796 -0.957067 -1.399275 4 8 0 -0.814825 0.236763 -1.265399 5 7 0 -2.119567 2.019192 0.700764 6 7 0 1.555876 -1.052535 0.249817 7 7 0 -1.849176 2.725826 -0.421485 8 7 0 -3.659153 3.572178 0.623348 9 7 0 8.633499 0.989698 -1.670661 10 6 0 -1.514222 -0.222252 -0.134411 11 6 0 -0.878661 -1.580663 0.289012 12 6 0 -1.367547 0.817609 1.004262 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819004 -2.561795 -0.886266 15 6 0 0.489605 -1.408130 0.897896 16 6 0 -3.943029 -0.806586 0.487186 17 6 0 -3.470921 -0.247093 -1.766972 18 6 0 2.659171 -0.984104 1.074749 19 6 0 -5.286095 -0.988980 0.207904 20 6 0 -4.810054 -0.419449 -2.100327 21 6 0 -3.204223 2.529796 1.300473 22 6 0 2.417776 -1.300095 2.383187 23 6 0 -5.695333 -0.787492 -1.100844 24 6 0 3.954251 -0.573956 0.498320 25 6 0 -2.799528 3.644627 -0.422036 26 6 0 5.152423 -0.726672 1.207251 27 6 0 3.990771 -0.017009 -0.785926 28 6 0 6.357905 -0.324136 0.655490 29 6 0 5.190845 0.387029 -1.349279 30 6 0 6.380027 0.235823 -0.627366 31 6 0 7.626263 0.652460 -1.204454 32 1 0 -1.530055 -1.997432 1.061946 33 1 0 -0.313449 1.081786 1.108043 34 1 0 -1.735759 0.429446 1.952764 35 1 0 -0.160520 -2.178917 -1.666709 36 1 0 -1.815211 -2.714699 -1.308030 37 1 0 -0.436367 -3.526950 -0.546324 38 1 0 -1.012987 1.183509 -1.365904 39 1 0 -2.758183 0.034110 -2.532325 40 1 0 -5.982966 -1.275829 0.984929 41 1 0 -5.163934 -0.272665 -3.113423 42 1 0 -3.613642 2.120712 2.212682 43 1 0 3.102708 -1.306901 3.218039 44 1 0 -2.867071 4.390565 -1.200693 45 1 0 5.152887 -1.174248 2.194816 46 1 0 3.064527 0.097285 -1.336280 47 1 0 7.280871 -0.447176 1.210438 48 1 0 5.210537 0.819908 -2.342972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599737 4.266360 6.292704 0.000000 5 N 5.073789 3.507201 6.083329 2.957229 0.000000 6 N 2.560109 5.326248 8.705820 3.094897 4.811210 7 N 5.960543 4.643837 6.400493 2.824448 1.353472 8 N 7.159364 4.714848 5.975916 4.773108 2.188169 9 N 9.347972 12.814208 15.748440 9.486936 11.059473 10 C 3.851022 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372567 2.392344 3.829927 12 C 3.663080 2.940866 6.368567 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855129 14 C 3.920838 4.114537 6.398569 2.824126 5.019518 15 C 1.745011 4.151601 7.839120 3.014474 4.311980 16 C 5.234332 1.352219 3.588365 3.734407 3.369814 17 C 6.251443 3.613587 3.610516 2.746004 3.612744 18 C 2.534319 6.247254 9.963066 4.362964 5.656500 19 C 6.542719 2.333202 2.343813 4.864702 4.395328 20 C 7.400209 4.108172 2.353828 4.133954 4.586044 21 C 5.943038 3.577841 5.813137 4.189382 1.340465 22 C 1.715535 6.006713 10.147154 5.111146 5.868193 23 C 7.497851 3.587439 1.341132 4.989542 4.889720 24 C 3.981576 7.622248 11.115916 5.148985 6.607319 25 C 7.097818 5.189489 6.301245 4.032846 2.089274 26 C 4.705541 8.724335 12.422926 6.530715 7.789617 27 C 4.968966 8.021202 11.039777 4.836119 6.610037 28 C 6.079533 9.992581 13.521730 7.446642 8.795497 29 C 6.287214 9.382386 12.256665 6.008135 7.765871 30 C 6.759385 10.288705 13.447099 7.223086 8.785638 31 C 8.190407 11.681598 14.707691 8.451537 10.023922 32 H 2.775222 2.359731 6.080344 3.304500 4.075690 33 H 3.334315 3.904265 7.419157 2.568787 2.075252 34 H 3.346363 2.317426 6.386275 3.352882 2.059637 35 H 4.388039 4.965867 6.944838 2.534695 5.202587 36 H 4.787515 3.923949 5.467598 3.116684 5.151466 37 H 3.827480 4.628449 7.092635 3.850433 5.928582 38 H 5.212863 4.584345 6.350538 0.972470 2.488775 39 H 6.458631 4.491694 4.493296 2.328693 3.847239 40 H 6.949117 2.570430 2.608405 5.836231 5.085643 41 H 8.353038 5.191087 2.597650 4.752837 5.391549 42 H 5.823244 3.153853 5.825022 4.845585 2.128019 43 H 2.452409 6.815826 11.105898 6.150705 6.683691 44 H 8.043811 6.191522 6.756475 4.633570 3.130130 45 H 4.439174 8.714829 12.667201 7.041138 8.082007 46 H 4.898317 7.387766 10.111640 3.882506 5.892207 47 H 6.780116 10.858913 14.518251 8.493399 9.731956 48 H 7.108274 9.845906 12.367099 6.148675 8.027019 6 7 8 9 10 6 N 0.000000 7 N 5.130403 0.000000 8 N 6.980259 2.254773 0.000000 9 N 7.612601 10.698647 12.768749 0.000000 10 C 3.203514 2.980901 4.424096 10.334657 0.000000 11 C 2.491470 4.471304 5.864698 10.046306 1.558366 12 C 3.551482 2.430230 3.603360 10.354021 1.549000 13 C 4.652252 3.361868 4.203362 11.780539 1.536038 14 C 3.034568 5.407052 6.926109 10.128089 2.553835 15 C 1.297454 4.929529 6.487760 8.869615 2.547015 16 C 5.509518 4.205691 4.390068 12.886116 2.574282 17 C 5.475843 3.643986 4.509533 12.167822 2.548439 18 C 1.379295 6.027229 7.802864 6.864821 4.411315 19 C 6.842394 5.099837 4.860421 14.184473 3.864204 20 C 6.815353 4.634443 4.967501 13.524031 3.842684 21 C 6.049422 2.199937 1.323639 12.301675 3.533944 22 C 2.314179 6.502392 7.985307 7.766083 4.791727 23 C 7.380688 5.253366 5.111319 14.449862 4.328415 24 C 2.458250 6.739018 8.670061 5.389328 5.516180 25 C 6.440828 1.321879 1.355371 11.803467 4.085033 26 C 3.736043 7.974641 9.821655 4.831790 6.818992 27 C 2.841442 6.462271 8.566776 4.832301 5.547211 28 C 4.873872 8.821470 10.748197 3.509339 7.912314 29 C 4.224033 7.476140 9.610353 3.509752 6.841422 30 C 5.069689 8.600133 10.652731 2.595174 7.922879 31 C 6.470820 9.731178 11.799416 1.160001 9.244381 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964161 2.720438 4.198895 9.368967 2.164731 34 H 3.991385 3.305040 3.917085 10.998391 2.197746 35 H 2.808527 5.334665 7.110548 9.347454 2.830016 36 H 4.068649 5.512388 6.830458 11.091870 2.771329 37 H 3.274997 6.411616 7.883660 10.194445 3.500353 38 H 3.769549 1.992456 4.082285 9.653245 1.934936 39 H 5.247115 3.539390 4.825758 11.464119 2.713513 40 H 7.577888 5.922792 5.388322 15.027502 4.725740 41 H 7.554828 5.217768 5.568719 13.929977 4.711417 42 H 6.375441 3.227746 2.152861 12.897752 3.925033 43 H 3.356744 7.350522 8.732731 7.730679 5.807876 44 H 7.161967 2.101102 2.150413 12.002078 4.923946 45 H 4.091005 8.431162 10.131639 5.633759 7.126144 46 H 2.472613 5.647173 7.818113 5.649925 4.744633 47 H 5.836508 9.802493 11.669790 3.492125 8.900161 48 H 4.856454 7.560700 9.749125 3.492491 7.154455 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075418 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837533 4.492080 17 C 3.567253 3.638339 1.394849 3.628519 4.912768 18 C 3.672808 4.411983 5.890261 4.293296 2.217677 19 C 4.447712 4.387821 2.448947 4.860643 5.831851 20 C 4.744809 4.797879 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456450 6.032859 5.414212 22 C 3.915454 4.551348 6.182101 4.770529 2.436309 23 C 5.075544 5.073219 2.792477 5.193532 6.529441 24 C 4.941083 5.523944 7.021227 5.352807 3.585983 25 C 5.612395 3.475188 4.082788 6.531283 6.171788 26 C 6.160067 6.703432 8.326687 6.588507 4.722494 27 C 5.226076 5.710773 7.009145 5.442420 4.126577 28 C 7.353983 7.817150 9.424484 7.674123 5.972500 29 C 6.587466 6.981193 8.277655 6.710308 5.511266 30 C 7.538429 7.938865 9.403978 7.727855 6.302862 31 C 8.919137 9.262522 10.705725 9.041859 7.719960 32 H 1.093361 2.820318 2.635200 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184319 2.624640 34 H 2.746493 1.088993 2.863170 4.224695 3.072731 35 H 2.167598 4.191679 3.541384 1.090545 2.755717 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780870 3.754885 39 H 3.755002 3.880102 2.130443 3.634370 4.939089 40 H 5.160538 5.068032 3.424298 5.641062 6.474508 41 H 5.625921 5.705838 3.422496 5.392472 7.024419 42 H 4.988066 2.864140 3.752887 6.272108 5.569382 43 H 4.950297 5.421948 7.181672 5.813768 3.495943 44 H 6.467500 4.458298 4.880757 7.254567 7.021126 45 H 6.338519 6.921052 8.607437 6.861620 4.845916 46 H 4.583210 5.063624 6.148115 4.728111 3.726666 47 H 8.289257 8.742844 10.415732 8.629934 6.866033 48 H 7.054673 7.380730 8.513479 7.064933 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796807 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146258 6.839432 4.231983 4.779349 22 C 6.655690 7.280754 1.367527 8.011134 8.550962 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900713 7.769914 1.475711 9.254219 9.142750 25 C 4.684824 4.171942 7.311834 5.296240 4.834831 26 C 9.124260 9.134443 2.510007 10.489526 10.501685 27 C 8.073997 7.529425 2.484058 9.380441 8.907532 28 C 10.313599 10.123244 3.780473 11.671551 11.503344 29 C 9.392815 8.694985 3.763681 10.681034 10.061434 30 C 10.435244 9.928398 4.269682 11.759941 11.305614 31 C 11.782995 11.147784 5.704832 13.092672 12.514533 32 H 2.751528 3.851418 4.310059 3.981733 4.821659 33 H 4.138268 4.472276 3.620148 5.461276 5.724229 34 H 2.923651 4.159919 4.699409 4.202541 5.157466 35 H 4.563982 3.834156 4.110210 5.585844 4.990183 36 H 3.375100 3.006839 5.356555 4.162114 3.855514 37 H 4.556885 4.632058 4.321608 5.525397 5.585752 38 H 3.997445 2.872092 4.913256 5.045397 4.186474 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413928 4.632981 7.091048 4.060347 5.146442 43 H 7.572997 8.317819 2.212377 8.918183 9.575196 44 H 5.569291 4.710963 8.037665 6.064267 5.265051 45 H 9.262119 9.535483 2.740314 10.628004 10.875576 46 H 7.297112 6.558671 2.673345 8.561388 7.928418 47 H 11.252919 11.158227 4.654763 12.618528 12.536044 48 H 9.718181 8.765727 4.630847 10.952549 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793365 8.844420 0.000000 24 C 7.843498 2.537864 9.783526 0.000000 25 C 2.091330 7.716205 5.337616 8.016048 0.000000 26 C 8.969214 3.031490 11.090753 1.400543 9.219347 27 C 7.912472 3.763495 9.721801 1.400290 7.723222 28 C 9.999761 4.411582 12.189338 2.421708 10.038463 29 C 9.060342 4.946474 10.952173 2.422041 8.678582 30 C 10.041749 5.207869 12.127888 2.794155 9.794199 31 C 11.273796 6.619061 13.399593 4.229327 10.874850 32 H 4.832756 4.221057 4.846767 5.693994 5.970477 33 H 3.238879 3.841736 6.110487 4.618062 3.884571 34 H 2.644493 4.519782 5.146230 5.958056 4.136263 35 H 6.343523 4.880737 5.735017 4.918799 6.513620 36 H 6.019831 5.791750 4.337326 6.413452 6.495759 37 H 6.910561 4.656936 5.955572 5.393420 7.551920 38 H 3.704534 5.656333 5.087186 5.589049 3.184292 39 H 4.595405 7.261743 3.369127 7.389947 4.182208 40 H 4.722686 8.516348 2.161401 9.973850 6.026998 41 H 5.583613 9.420757 2.144272 9.812072 5.308404 42 H 1.080324 6.936065 4.875504 8.214211 3.150689 43 H 7.627233 1.079887 9.814685 2.942652 8.520808 44 H 3.135597 8.553211 5.900958 8.606018 1.080414 45 H 9.184828 2.744477 11.344374 2.162215 9.659729 46 H 7.222659 4.025592 8.807576 2.146609 6.914234 47 H 10.899893 5.074693 13.184828 3.404348 11.001012 48 H 9.327732 5.884769 11.093449 3.405004 8.708053 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527959 8.391103 33 H 5.758134 4.829159 6.832890 6.067814 6.966341 34 H 7.024204 6.363402 8.231537 7.673534 8.518247 35 H 6.212569 4.762650 7.163985 5.943227 7.049110 36 H 7.669863 6.423360 8.738995 7.662065 8.736750 37 H 6.492392 5.654789 7.606873 6.901412 7.786415 38 H 6.948539 5.178341 7.790320 6.254774 7.490007 39 H 8.782989 6.971435 9.664035 8.044327 9.336832 40 H 11.151138 10.207643 12.381896 11.535496 12.558988 41 H 11.193818 9.449404 12.122712 10.524678 11.819563 42 H 9.271590 8.449178 10.384310 9.654648 10.558982 43 H 2.929379 4.299326 4.257792 5.300010 5.282798 44 H 9.813083 8.162643 10.524923 8.998911 10.153788 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280759 3.311169 0.000000 34 H 9.882571 2.593377 1.778220 0.000000 35 H 8.298455 3.058451 4.284252 4.731334 0.000000 36 H 10.024465 2.492503 4.744048 4.530423 1.775870 37 H 9.105306 2.474290 4.898212 4.856637 1.774414 38 H 8.657062 4.034873 2.572958 3.479162 3.481823 39 H 10.487245 4.307464 4.508506 4.617106 3.520601 40 H 13.918434 4.511658 6.141411 4.677973 6.461241 41 H 12.964920 5.797724 6.571341 6.157239 5.546254 42 H 11.839259 4.756536 3.631924 2.540548 6.742443 43 H 6.622695 5.156361 4.672048 5.294014 5.938840 44 H 11.139277 6.907507 4.774858 5.187931 7.120442 45 H 4.583611 6.828084 6.012619 7.076995 6.644774 46 H 4.597285 5.590126 4.284236 5.828455 3.961213 47 H 2.675854 8.947501 7.747380 9.089507 8.164018 48 H 2.675816 8.060177 6.518627 8.176603 6.188581 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815872 0.000000 39 H 3.153417 4.692140 2.393191 0.000000 40 H 4.969727 6.178758 6.022910 4.948357 0.000000 41 H 4.520721 6.287309 4.733352 2.493877 4.298097 42 H 6.245876 7.042959 4.521950 5.253648 4.319440 43 H 6.830309 5.623530 6.644819 8.319557 9.356133 44 H 7.183502 8.308042 3.708117 4.556732 6.825963 45 H 7.949673 6.654984 7.500383 9.294677 11.201846 46 H 5.632042 5.100526 4.219821 5.944617 9.440900 47 H 9.706856 8.492761 8.836558 10.724855 13.291610 48 H 7.932571 7.349193 6.310239 8.009609 11.864297 41 42 43 44 45 41 H 0.000000 42 H 6.041444 0.000000 43 H 10.463958 7.607143 0.000000 44 H 5.538937 4.166622 9.360800 0.000000 45 H 11.637312 9.365314 2.295172 10.335200 0.000000 46 H 8.426309 7.828623 4.766027 7.323558 4.294959 47 H 13.175712 11.237836 4.714513 11.497740 2.454781 48 H 10.460256 10.015599 6.315940 8.905175 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8977268072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8556109538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2411 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2553 210. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000003489 -0.000002320 2 9 0.000000385 -0.000002318 -0.000000355 3 9 -0.000000367 0.000001996 0.000000442 4 8 -0.000000277 0.000001702 0.000000631 5 7 0.000000123 -0.000000936 0.000003404 6 7 -0.000000163 -0.000000514 -0.000001554 7 7 0.000000168 0.000000701 0.000004204 8 7 0.000000259 -0.000000868 0.000005698 9 7 -0.000000281 0.000001896 -0.000000647 10 6 -0.000000051 0.000000154 0.000000172 11 6 0.000000048 -0.000000399 -0.000001708 12 6 0.000000297 -0.000001366 0.000001492 13 6 -0.000000141 0.000000681 0.000000284 14 6 -0.000000271 0.000001179 -0.000003082 15 6 0.000000376 -0.000001147 -0.000002014 16 6 0.000000127 -0.000000531 -0.000000147 17 6 -0.000000406 0.000002457 0.000000636 18 6 0.000000096 -0.000001538 -0.000001929 19 6 0.000000030 -0.000000208 0.000000032 20 6 -0.000000488 0.000002919 0.000000666 21 6 0.000000318 -0.000001713 0.000004145 22 6 0.000000535 -0.000003275 -0.000002033 23 6 -0.000000242 0.000001582 0.000000455 24 6 0.000000154 -0.000000784 -0.000001553 25 6 -0.000000031 0.000000691 0.000005639 26 6 0.000000431 -0.000001726 -0.000001973 27 6 -0.000000157 0.000000935 -0.000000986 28 6 0.000000154 -0.000000984 -0.000001980 29 6 -0.000000105 0.000001546 -0.000000495 30 6 -0.000000064 0.000000618 -0.000001090 31 6 -0.000000556 0.000001294 -0.000000630 32 1 0.000000203 -0.000001397 -0.000002194 33 1 0.000000285 -0.000001485 0.000001638 34 1 0.000000469 -0.000002578 0.000001088 35 1 -0.000000451 0.000002185 -0.000002739 36 1 -0.000000374 0.000001749 -0.000003072 37 1 -0.000000218 0.000000705 -0.000004478 38 1 -0.000000262 0.000001813 0.000001934 39 1 -0.000000589 0.000003436 0.000000812 40 1 0.000000207 -0.000001196 -0.000000185 41 1 -0.000000729 0.000004264 0.000000959 42 1 0.000000572 -0.000002891 0.000003743 43 1 0.000000754 -0.000004398 -0.000002320 44 1 -0.000000121 0.000001650 0.000006643 45 1 0.000000461 -0.000003085 -0.000002616 46 1 -0.000000327 0.000001634 -0.000000456 47 1 0.000000234 -0.000001849 -0.000002169 48 1 -0.000000540 0.000002887 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000100 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 55 DE= 9.09D-12 DEPred=-6.01D-12 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00212 0.00314 0.00423 0.00549 0.00718 Eigenvalues --- 0.00756 0.00923 0.01245 0.01477 0.01529 Eigenvalues --- 0.01701 0.01863 0.01965 0.02100 0.02103 Eigenvalues --- 0.02149 0.02162 0.02169 0.02196 0.02210 Eigenvalues --- 0.02215 0.02216 0.02223 0.02247 0.02258 Eigenvalues --- 0.02274 0.02287 0.02301 0.02319 0.02471 Eigenvalues --- 0.02516 0.02644 0.02708 0.03412 0.03881 Eigenvalues --- 0.04961 0.05187 0.05307 0.05559 0.05612 Eigenvalues --- 0.05694 0.05986 0.06495 0.06559 0.07201 Eigenvalues --- 0.07632 0.08303 0.08526 0.09351 0.12415 Eigenvalues --- 0.14599 0.15343 0.15595 0.15963 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16028 Eigenvalues --- 0.16049 0.16076 0.16203 0.16440 0.17161 Eigenvalues --- 0.17472 0.19350 0.20996 0.21975 0.22243 Eigenvalues --- 0.22781 0.22965 0.23289 0.23885 0.24068 Eigenvalues --- 0.24201 0.24723 0.24851 0.24983 0.25244 Eigenvalues --- 0.25369 0.25838 0.25919 0.26551 0.27247 Eigenvalues --- 0.28285 0.28943 0.29685 0.30810 0.31919 Eigenvalues --- 0.32457 0.33020 0.33709 0.34513 0.34519 Eigenvalues --- 0.34575 0.34650 0.34802 0.34950 0.35109 Eigenvalues --- 0.35482 0.35490 0.35549 0.35603 0.35651 Eigenvalues --- 0.35731 0.35835 0.36026 0.36094 0.36245 Eigenvalues --- 0.36423 0.40270 0.41619 0.42094 0.42652 Eigenvalues --- 0.43088 0.43535 0.44261 0.45709 0.46497 Eigenvalues --- 0.46662 0.46878 0.47588 0.47705 0.47940 Eigenvalues --- 0.47990 0.49017 0.49927 0.49998 0.52239 Eigenvalues --- 0.52498 0.53601 0.55057 0.56415 0.61315 Eigenvalues --- 0.65239 0.65350 1.29028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.48444516D-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= 2.11714836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94514 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 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0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.012276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700849 2.596258 2 9 0 -3.549686 -1.000775 1.766255 3 9 0 -6.991775 -0.957092 -1.399335 4 8 0 -0.814818 0.236806 -1.265365 5 7 0 -2.119602 2.019194 0.700808 6 7 0 1.555883 -1.052521 0.249819 7 7 0 -1.849197 2.725853 -0.421423 8 7 0 -3.659212 3.572156 0.623383 9 7 0 8.633521 0.989598 -1.670716 10 6 0 -1.514225 -0.222232 -0.134392 11 6 0 -0.878654 -1.580642 0.289019 12 6 0 -1.367575 0.817613 1.004298 13 6 0 -2.998772 -0.433032 -0.467703 14 6 0 -0.818990 -2.561764 -0.886266 15 6 0 0.489611 -1.408103 0.897903 16 6 0 -3.943032 -0.806608 0.487165 17 6 0 -3.470905 -0.247065 -1.766976 18 6 0 2.659178 -0.984081 1.074751 19 6 0 -5.286093 -0.989015 0.207864 20 6 0 -4.810032 -0.419431 -2.100351 21 6 0 -3.204281 2.529769 1.300500 22 6 0 2.417781 -1.300050 2.383194 23 6 0 -5.695318 -0.787506 -1.100886 24 6 0 3.954261 -0.573953 0.498314 25 6 0 -2.799565 3.644637 -0.421979 26 6 0 5.152427 -0.726612 1.207268 27 6 0 3.990792 -0.017087 -0.785967 28 6 0 6.357912 -0.324101 0.655496 29 6 0 5.190869 0.386926 -1.349332 30 6 0 6.380044 0.235775 -0.627396 31 6 0 7.626282 0.652384 -1.204498 32 1 0 -1.530046 -1.997422 1.061950 33 1 0 -0.313481 1.081800 1.108096 34 1 0 -1.735794 0.429433 1.952790 35 1 0 -0.160509 -2.178875 -1.666708 36 1 0 -1.815195 -2.714673 -1.308031 37 1 0 -0.436344 -3.526918 -0.546333 38 1 0 -1.012987 1.183552 -1.365858 39 1 0 -2.758163 0.034161 -2.532316 40 1 0 -5.982970 -1.275888 0.984874 41 1 0 -5.163902 -0.272632 -3.113448 42 1 0 -3.613714 2.120662 2.212693 43 1 0 3.102711 -1.306849 3.218047 44 1 0 -2.867101 4.390589 -1.200625 45 1 0 5.152884 -1.174123 2.194862 46 1 0 3.064554 0.097163 -1.336339 47 1 0 7.280872 -0.447097 1.210462 48 1 0 5.210569 0.819740 -2.343053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447650 0.000000 3 F 8.755595 4.676628 0.000000 4 O 4.599714 4.266360 6.292705 0.000000 5 N 5.073763 3.507211 6.083333 2.957229 0.000000 6 N 2.560109 5.326264 8.705819 3.094895 4.811239 7 N 5.960509 4.643851 6.400508 2.824452 1.353472 8 N 7.159342 4.714854 5.975906 4.773102 2.188169 9 N 9.347974 12.814246 15.748433 9.486945 11.059560 10 C 3.851009 2.891659 5.669537 1.406764 2.467394 11 C 2.834448 3.106909 6.372567 2.392343 3.829927 12 C 3.663056 2.940871 6.368568 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419629 2.855130 14 C 3.920850 4.114518 6.398554 2.824133 5.019519 15 C 1.745011 4.151610 7.839123 3.014463 4.311983 16 C 5.234339 1.352219 3.588364 3.734407 3.369821 17 C 6.251441 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247275 9.963069 4.362953 5.656522 19 C 6.542730 2.333202 2.343813 4.864703 4.395335 20 C 7.400213 4.108172 2.353828 4.133955 4.586043 21 C 5.943021 3.577845 5.813125 4.189377 1.340465 22 C 1.715535 6.006732 10.147161 5.111125 5.868189 23 C 7.497860 3.587439 1.341131 4.989543 4.889724 24 C 3.981577 7.622275 11.115916 5.148982 6.607362 25 C 7.097788 5.189500 6.301251 4.032844 2.089274 26 C 4.705541 8.724356 12.422928 6.530704 7.789631 27 C 4.968969 8.021240 11.039774 4.836132 6.610133 28 C 6.079534 9.992606 13.521729 7.446636 8.795530 29 C 6.287217 9.382425 12.256660 6.008150 7.765975 30 C 6.759387 10.288739 13.447095 7.223091 8.785710 31 C 8.190409 11.681634 14.707685 8.451544 10.024003 32 H 2.775227 2.359724 6.080353 3.304500 4.075684 33 H 3.334277 3.904269 7.419158 2.568787 2.075251 34 H 3.346349 2.317432 6.386276 3.352882 2.059638 35 H 4.388048 4.965851 6.944814 2.534701 5.202591 36 H 4.787525 3.923919 5.467578 3.116698 5.151465 37 H 3.827500 4.628430 7.092623 3.850438 5.928582 38 H 5.212833 4.584349 6.350543 0.972470 2.488775 39 H 6.458625 4.491695 4.493296 2.328695 3.847233 40 H 6.949133 2.570431 2.608404 5.836232 5.085652 41 H 8.353040 5.191087 2.597651 4.752838 5.391546 42 H 5.823235 3.153851 5.824999 4.845577 2.128018 43 H 2.452408 6.815847 11.105908 6.150682 6.683683 44 H 8.043778 6.191535 6.756487 4.633569 3.130130 45 H 4.439173 8.714842 12.667206 7.041120 8.081988 46 H 4.898321 7.387809 10.111636 3.882533 5.892338 47 H 6.780115 10.858934 14.518251 8.493389 9.731971 48 H 7.108277 9.845951 12.367091 6.148700 8.027153 6 7 8 9 10 6 N 0.000000 7 N 5.130424 0.000000 8 N 6.980287 2.254774 0.000000 9 N 7.612599 10.698724 12.768860 0.000000 10 C 3.203524 2.980905 4.424090 10.334679 0.000000 11 C 2.491470 4.471306 5.864693 10.046302 1.558366 12 C 3.551514 2.430230 3.603360 10.354091 1.549000 13 C 4.652257 3.361877 4.203353 11.780551 1.536038 14 C 3.034555 5.407060 6.926101 10.128055 2.553835 15 C 1.297454 4.929526 6.487763 8.869614 2.547014 16 C 5.509527 4.205705 4.390066 12.886137 2.574283 17 C 5.475840 3.643993 4.509515 12.167816 2.548439 18 C 1.379295 6.027238 7.802890 6.864822 4.411320 19 C 6.842399 5.099852 4.860419 14.184485 3.864205 20 C 6.815349 4.634453 4.967482 13.524019 3.842684 21 C 6.049455 2.199937 1.323639 12.301781 3.533938 22 C 2.314179 6.502373 7.985309 7.766087 4.791722 23 C 7.380688 5.253380 5.111309 14.449859 4.328415 24 C 2.458250 6.739047 8.670112 5.389328 5.516192 25 C 6.440849 1.321879 1.355371 11.803560 4.085032 26 C 3.736047 7.974640 9.821675 4.831790 6.818996 27 C 2.841436 6.462359 8.566884 4.832301 5.547238 28 C 4.873874 8.821486 10.748238 3.509339 7.912323 29 C 4.224028 7.476237 9.610475 3.509752 6.841450 30 C 5.069688 8.600193 10.652819 2.595174 7.922898 31 C 6.470818 9.731248 11.799517 1.160002 9.244402 32 H 3.327965 4.961005 5.978786 10.940194 2.140743 33 H 2.964201 2.720434 4.198897 9.369052 2.164732 34 H 3.991421 3.305040 3.917086 10.998467 2.197746 35 H 2.808514 5.334674 7.110541 9.347417 2.830016 36 H 4.068639 5.512400 6.830445 11.091837 2.771331 37 H 3.274976 6.411622 7.883652 10.194391 3.500353 38 H 3.769553 1.992460 4.082281 9.653273 1.934936 39 H 5.247109 3.539392 4.825737 11.464104 2.713514 40 H 7.577896 5.922809 5.388325 15.027521 4.725740 41 H 7.554820 5.217775 5.568697 13.929953 4.711417 42 H 6.375477 3.227746 2.152861 12.897866 3.925024 43 H 3.356744 7.350498 8.732730 7.730688 5.807869 44 H 7.161985 2.101102 2.150414 12.002168 4.923946 45 H 4.091014 8.431127 10.131621 5.633757 7.126140 46 H 2.472602 5.647303 7.818255 5.649925 4.744672 47 H 5.836512 9.802491 11.669812 3.492125 8.900165 48 H 4.856446 7.560834 9.749284 3.492491 7.154491 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910930 3.075410 0.000000 15 C 1.507534 2.900736 3.870977 2.495321 0.000000 16 C 3.166829 3.088447 1.393901 3.837516 4.492085 17 C 3.567255 3.638337 1.394849 3.628517 4.912766 18 C 3.672808 4.412007 5.890265 4.293288 2.217677 19 C 4.447710 4.387824 2.448947 4.860624 5.831856 20 C 4.744811 4.797879 2.438521 4.689564 6.168728 21 C 4.829815 2.528379 3.456438 6.032849 5.414218 22 C 3.915454 4.551348 6.182102 4.770532 2.436309 23 C 5.075544 5.073221 2.792477 5.193518 6.529444 24 C 4.941083 5.523985 7.021234 5.352792 3.585984 25 C 5.612394 3.475187 4.082788 6.531283 6.171786 26 C 6.160072 6.703450 8.326690 6.588511 4.722498 27 C 5.226070 5.710855 7.009159 5.442374 4.126574 28 C 7.353985 7.817181 9.424489 7.674118 5.972502 29 C 6.587460 6.981279 8.277670 6.710261 5.511263 30 C 7.538427 7.938927 9.403988 7.727828 6.302862 31 C 8.919134 9.262589 10.705736 9.041827 7.719959 32 H 1.093360 2.820309 2.635206 2.149332 2.110266 33 H 2.842341 1.091642 3.462463 4.184325 2.624643 34 H 2.746493 1.088993 2.863170 4.224692 3.072743 35 H 2.167598 4.191685 3.541372 1.090545 2.755716 36 H 2.171107 4.245501 2.704236 1.092562 3.447521 37 H 2.163664 4.706018 4.018004 1.092473 2.726277 38 H 3.224505 2.424311 2.713553 3.780877 3.754875 39 H 3.755007 3.880100 2.130443 3.634377 4.939085 40 H 5.160535 5.068036 3.424299 5.641040 6.474515 41 H 5.625924 5.705836 3.422496 5.392469 7.024417 42 H 4.988058 2.864139 3.752869 6.272092 5.569392 43 H 4.950296 5.421944 7.181672 5.813771 3.495943 44 H 6.467500 4.458298 4.880761 7.254570 7.021122 45 H 6.338529 6.921043 8.607437 6.861645 4.845923 46 H 4.583199 5.063733 6.148135 4.728041 3.726660 47 H 8.289261 8.742862 10.415735 8.629939 6.866037 48 H 7.054663 7.380836 8.513498 7.064869 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630682 6.796803 0.000000 19 C 1.383868 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135675 2.424647 0.000000 21 C 3.512646 4.146240 6.839464 4.231977 4.779331 22 C 6.655701 7.280749 1.367527 8.011146 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900728 7.769909 1.475711 9.254230 9.142744 25 C 4.684832 4.171937 7.311847 5.296249 4.834828 26 C 9.124271 9.134437 2.510008 10.489535 10.501680 27 C 8.074019 7.529422 2.484058 9.380455 8.907524 28 C 10.313613 10.123238 3.780474 11.671561 11.503337 29 C 9.392838 8.694981 3.763681 10.681048 10.061424 30 C 10.435263 9.928392 4.269683 11.759954 11.305604 31 C 11.783014 11.147778 5.704833 13.092684 12.514522 32 H 2.751531 3.851429 4.310060 3.981738 4.821671 33 H 4.138271 4.472275 3.620176 5.461278 5.724229 34 H 2.923654 4.159918 4.699442 4.202544 5.157466 35 H 4.563964 3.834145 4.110202 5.585821 4.990166 36 H 3.375075 3.006842 5.356549 4.162086 3.855509 37 H 4.556871 4.632059 4.321596 5.525381 5.585750 38 H 3.997449 2.872094 4.913247 5.045402 4.186477 39 H 3.350832 1.082975 6.587514 3.865994 2.145346 40 H 2.151577 3.865440 8.647540 1.082441 3.409973 41 H 3.839279 2.163303 8.902121 3.399889 1.083115 42 H 3.413914 4.632957 7.091087 4.060330 5.146416 43 H 7.573009 8.317814 2.212378 8.918198 9.575196 44 H 5.569301 4.710962 8.037672 6.064280 5.265052 45 H 9.262127 9.535478 2.740316 10.628013 10.875574 46 H 7.297139 6.558671 2.673345 8.561404 7.928410 47 H 11.252931 11.158220 4.654764 12.618538 12.536037 48 H 9.718207 8.765724 4.630847 10.952564 10.099846 21 22 23 24 25 21 C 0.000000 22 C 6.888201 0.000000 23 C 4.793352 8.844426 0.000000 24 C 7.843553 2.537865 9.783528 0.000000 25 C 2.091330 7.716192 5.337621 8.016084 0.000000 26 C 8.969241 3.031488 11.090755 1.400543 9.219351 27 C 7.912579 3.763501 9.721802 1.400290 7.723319 28 C 9.999808 4.411582 12.189339 2.421708 10.038487 29 C 9.060460 4.946479 10.952172 2.422041 8.678692 30 C 10.041836 5.207873 12.127887 2.794155 9.794271 31 C 11.273895 6.619065 13.399591 4.229327 10.874935 32 H 4.832745 4.221060 4.846777 5.693994 5.970474 33 H 3.238883 3.841727 6.110489 4.618113 3.884570 34 H 2.644494 4.519794 5.146231 5.958105 4.136263 35 H 6.343516 4.880739 5.734995 4.918783 6.513621 36 H 6.019815 5.791752 4.337307 6.413439 6.495760 37 H 6.910552 4.656941 5.955562 5.393394 7.551919 38 H 3.704529 5.656309 5.087190 5.589053 3.184291 39 H 4.595385 7.261732 3.369126 7.389936 4.182197 40 H 4.722685 8.516366 2.161401 9.973866 6.027012 41 H 5.583592 9.420752 2.144272 9.812060 5.308398 42 H 1.080324 6.936084 4.875481 8.214274 3.150689 43 H 7.627239 1.079887 9.814694 2.942655 8.520790 44 H 3.135597 8.553192 5.900968 8.606047 1.080414 45 H 9.184820 2.744470 11.344378 2.162216 9.659698 46 H 7.222796 4.025599 8.807578 2.146609 6.914370 47 H 10.899922 5.074691 13.184829 3.404349 11.001017 48 H 9.327882 5.884775 11.093447 3.405005 8.708203 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803786 6.149485 8.073728 7.527954 8.391101 33 H 5.758153 4.829264 6.832927 6.067921 6.966416 34 H 7.024231 6.363486 8.231578 7.673622 8.518315 35 H 6.212575 4.762597 7.163982 5.943173 7.049080 36 H 7.669868 6.423318 8.738991 7.662021 8.736725 37 H 6.492394 5.654721 7.606862 6.901341 7.786371 38 H 6.948527 5.178379 7.790317 6.254815 7.490027 39 H 8.782977 6.971424 9.664022 8.044315 9.336819 40 H 11.151153 10.207663 12.381912 11.535516 12.559006 41 H 11.193807 9.449386 12.122697 10.524657 11.819544 42 H 9.271627 8.449287 10.384366 9.654768 10.559077 43 H 2.929375 4.299337 4.257792 5.300021 5.282805 44 H 9.813079 8.162735 10.524939 8.999017 10.153854 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280840 3.311158 0.000000 34 H 9.882644 2.593367 1.778220 0.000000 35 H 8.298421 3.058451 4.284265 4.731337 0.000000 36 H 10.024435 2.492502 4.744051 4.530415 1.775870 37 H 9.105256 2.474291 4.898215 4.856635 1.774414 38 H 8.657086 4.034872 2.572957 3.479162 3.481830 39 H 10.487230 4.307476 4.508505 4.617104 3.520598 40 H 13.918452 4.511661 6.141415 4.677978 6.461217 41 H 12.964897 5.797737 6.571339 6.157238 5.546238 42 H 11.839364 4.756521 3.631929 2.540549 6.742432 43 H 6.622702 5.156363 4.672034 5.294024 5.938843 44 H 11.139357 6.907506 4.774856 5.187931 7.120444 45 H 4.583609 6.828094 6.012603 7.076997 6.644802 46 H 4.597284 5.590118 4.284377 5.828560 3.961126 47 H 2.675854 8.947505 7.747400 9.089534 8.164026 48 H 2.675816 8.060169 6.518759 8.176708 6.188506 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980332 4.815877 0.000000 39 H 3.153435 4.692149 2.393191 0.000000 40 H 4.969694 6.178737 6.022916 4.948357 0.000000 41 H 4.520722 6.287310 4.733354 2.493876 4.298097 42 H 6.245849 7.042944 4.521944 5.253624 4.319428 43 H 6.830312 5.623537 6.644791 8.319545 9.356154 44 H 7.183508 8.308044 3.708116 4.556724 6.825979 45 H 7.949697 6.655018 7.500355 9.294667 11.201860 46 H 5.631978 5.100428 4.219887 5.944607 9.440921 47 H 9.706861 8.492765 8.836546 10.724842 13.291625 48 H 7.932510 7.349099 6.310302 8.009596 11.864318 41 42 43 44 45 41 H 0.000000 42 H 6.041416 0.000000 43 H 10.463953 7.607163 0.000000 44 H 5.538936 4.166622 9.360775 0.000000 45 H 11.637307 9.365317 2.295154 10.335159 0.000000 46 H 8.426289 7.828757 4.766040 7.323691 4.294960 47 H 13.175699 11.237876 4.714509 11.497735 2.454780 48 H 10.460231 10.015747 6.315954 8.905327 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966253880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8545095355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000003 -0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3610. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3121 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003382 -0.000002368 2 9 0.000000384 -0.000002275 -0.000000322 3 9 -0.000000446 0.000002038 0.000000437 4 8 -0.000000334 0.000001767 0.000000583 5 7 -0.000000033 -0.000000910 0.000003248 6 7 0.000000012 -0.000000464 -0.000001426 7 7 -0.000000058 0.000000419 0.000003992 8 7 0.000000358 -0.000000883 0.000005568 9 7 -0.000000603 0.000001890 -0.000000478 10 6 -0.000000062 0.000000111 0.000000367 11 6 0.000000032 -0.000000319 -0.000001828 12 6 0.000000339 -0.000001337 0.000001347 13 6 -0.000000166 0.000000712 0.000000192 14 6 -0.000000288 0.000001147 -0.000003171 15 6 0.000000250 -0.000001364 -0.000001878 16 6 0.000000342 -0.000000521 0.000000047 17 6 -0.000000435 0.000002481 0.000000561 18 6 0.000000331 -0.000001410 -0.000001699 19 6 -0.000000247 -0.000000139 -0.000000174 20 6 -0.000000476 0.000002857 0.000000680 21 6 0.000000566 -0.000001614 0.000004291 22 6 0.000000643 -0.000003384 -0.000002296 23 6 -0.000000079 0.000001571 0.000000580 24 6 0.000000132 -0.000000886 -0.000001586 25 6 0.000000057 0.000000690 0.000005867 26 6 0.000000203 -0.000001733 -0.000002201 27 6 -0.000000200 0.000000935 -0.000000818 28 6 -0.000000052 -0.000001173 -0.000001738 29 6 -0.000000373 0.000001533 -0.000000472 30 6 -0.000000196 0.000000642 -0.000001057 31 6 0.000000233 0.000001479 -0.000001012 32 1 0.000000243 -0.000001490 -0.000002115 33 1 0.000000329 -0.000001482 0.000001657 34 1 0.000000414 -0.000002569 0.000001093 35 1 -0.000000462 0.000002174 -0.000002690 36 1 -0.000000395 0.000001734 -0.000003073 37 1 -0.000000196 0.000000696 -0.000004505 38 1 -0.000000245 0.000001865 0.000001903 39 1 -0.000000562 0.000003406 0.000000812 40 1 0.000000260 -0.000001167 -0.000000145 41 1 -0.000000733 0.000004252 0.000000982 42 1 0.000000484 -0.000002831 0.000003826 43 1 0.000000747 -0.000004369 -0.000002376 44 1 -0.000000179 0.000001632 0.000006630 45 1 0.000000487 -0.000003136 -0.000002565 46 1 -0.000000283 0.000001668 -0.000000466 47 1 0.000000328 -0.000001856 -0.000002154 48 1 -0.000000507 0.000002997 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000067 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= -1.00D-11 DEPred=-6.01D-11 R= 1.66D-01 Trust test= 1.66D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00190 0.00316 0.00367 0.00518 0.00584 Eigenvalues --- 0.00747 0.00922 0.01184 0.01480 0.01524 Eigenvalues --- 0.01710 0.01851 0.01939 0.02085 0.02102 Eigenvalues --- 0.02149 0.02162 0.02167 0.02196 0.02207 Eigenvalues --- 0.02215 0.02216 0.02222 0.02246 0.02259 Eigenvalues --- 0.02271 0.02283 0.02290 0.02318 0.02470 Eigenvalues --- 0.02515 0.02582 0.02707 0.03403 0.03890 Eigenvalues --- 0.04958 0.05157 0.05310 0.05578 0.05611 Eigenvalues --- 0.05690 0.06023 0.06484 0.06556 0.07089 Eigenvalues --- 0.07708 0.08335 0.08436 0.09361 0.12353 Eigenvalues --- 0.14794 0.15228 0.15574 0.15964 0.15974 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16036 0.16073 0.16156 0.16431 0.17137 Eigenvalues --- 0.17490 0.19417 0.20839 0.21977 0.22250 Eigenvalues --- 0.22839 0.23195 0.23306 0.23896 0.24011 Eigenvalues --- 0.24211 0.24733 0.24855 0.24978 0.25154 Eigenvalues --- 0.25345 0.25854 0.25888 0.26541 0.27314 Eigenvalues --- 0.28272 0.28959 0.29673 0.30712 0.31889 Eigenvalues --- 0.32627 0.32852 0.33681 0.34514 0.34521 Eigenvalues --- 0.34565 0.34599 0.34700 0.34862 0.35124 Eigenvalues --- 0.35456 0.35490 0.35550 0.35593 0.35661 Eigenvalues --- 0.35748 0.35803 0.36030 0.36069 0.36218 Eigenvalues --- 0.36410 0.40455 0.41383 0.42077 0.42651 Eigenvalues --- 0.43113 0.43489 0.44360 0.45964 0.46182 Eigenvalues --- 0.46536 0.46827 0.47465 0.47733 0.47908 Eigenvalues --- 0.47961 0.49132 0.49892 0.50318 0.51938 Eigenvalues --- 0.52475 0.53616 0.55028 0.56386 0.61148 Eigenvalues --- 0.64499 0.65333 1.28777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.09172058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72806 0.27194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 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0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 0.00000 2.64439 R50 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D43 1.20069 0.00000 0.00000 -0.00000 -0.00000 1.20069 D44 -0.90652 -0.00000 0.00000 -0.00000 -0.00000 -0.90652 D45 -0.88812 0.00000 0.00000 -0.00000 -0.00000 -0.88812 D46 -2.97227 0.00000 0.00000 -0.00000 -0.00000 -2.97227 D47 1.20371 0.00000 0.00000 -0.00000 -0.00000 1.20371 D48 -3.07179 0.00000 0.00000 -0.00000 -0.00000 -3.07179 D49 0.06330 0.00000 0.00000 -0.00000 -0.00000 0.06329 D50 1.14850 0.00000 0.00000 -0.00000 -0.00000 1.14850 D51 -1.99959 0.00000 0.00000 -0.00000 -0.00000 -1.99960 D52 -0.97020 -0.00000 0.00000 -0.00000 -0.00000 -0.97020 D53 2.16489 -0.00000 0.00000 -0.00000 -0.00000 2.16489 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98384 -0.00000 0.00000 -0.00000 -0.00000 -0.98384 D56 -3.07149 -0.00000 0.00000 -0.00000 -0.00000 -3.07149 D57 -1.07260 -0.00000 0.00000 -0.00000 -0.00000 -1.07261 D58 3.10818 -0.00000 0.00000 -0.00000 -0.00000 3.10818 D59 1.02054 -0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.12418 0.00000 0.00000 -0.00000 -0.00000 -3.12418 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0.00000 0.00000 -0.00000 0.00000 0.00287 D80 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92628 0.00000 0.00001 0.00000 0.00002 -2.92627 D90 0.21693 0.00000 0.00001 0.00000 0.00002 0.21694 D91 0.22996 0.00000 0.00001 0.00000 0.00002 0.22997 D92 -2.91002 0.00000 0.00001 0.00000 0.00002 -2.91000 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02398 D103 0.00930 -0.00000 0.00000 -0.00000 0.00000 0.00930 D104 -3.11923 -0.00000 0.00000 -0.00000 0.00000 -3.11923 D105 3.13285 -0.00000 -0.00000 0.00000 -0.00000 3.13285 D106 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 0.00000 -0.00000 3.12350 D112 -0.01139 0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 -0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.141795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700856 2.596257 2 9 0 -3.549681 -1.000772 1.766259 3 9 0 -6.991781 -0.957089 -1.399321 4 8 0 -0.814821 0.236796 -1.265372 5 7 0 -2.119597 2.019193 0.700796 6 7 0 1.555882 -1.052524 0.249819 7 7 0 -1.849192 2.725846 -0.421439 8 7 0 -3.659197 3.572164 0.623372 9 7 0 8.633518 0.989618 -1.670705 10 6 0 -1.514226 -0.222237 -0.134396 11 6 0 -0.878655 -1.580647 0.289018 12 6 0 -1.367571 0.817612 1.004290 13 6 0 -2.998774 -0.433035 -0.467702 14 6 0 -0.818992 -2.561771 -0.886266 15 6 0 0.489610 -1.408108 0.897902 16 6 0 -3.943031 -0.806607 0.487169 17 6 0 -3.470910 -0.247070 -1.766974 18 6 0 2.659177 -0.984085 1.074751 19 6 0 -5.286093 -0.989011 0.207873 20 6 0 -4.810038 -0.419434 -2.100344 21 6 0 -3.204269 2.529778 1.300491 22 6 0 2.417780 -1.300057 2.383193 23 6 0 -5.695322 -0.787505 -1.100875 24 6 0 3.954259 -0.573953 0.498316 25 6 0 -2.799553 3.644637 -0.421994 26 6 0 5.152426 -0.726629 1.207263 27 6 0 3.990788 -0.017065 -0.785956 28 6 0 6.357912 -0.324113 0.655492 29 6 0 5.190864 0.386953 -1.349318 30 6 0 6.380041 0.235785 -0.627389 31 6 0 7.626279 0.652399 -1.204488 32 1 0 -1.530046 -1.997425 1.061950 33 1 0 -0.313477 1.081797 1.108086 34 1 0 -1.735792 0.429436 1.952783 35 1 0 -0.160513 -2.178883 -1.666708 36 1 0 -1.815199 -2.714681 -1.308029 37 1 0 -0.436346 -3.526925 -0.546331 38 1 0 -1.012986 1.183543 -1.365866 39 1 0 -2.758169 0.034153 -2.532317 40 1 0 -5.982968 -1.275881 0.984887 41 1 0 -5.163911 -0.272636 -3.113440 42 1 0 -3.613701 2.120677 2.212688 43 1 0 3.102711 -1.306857 3.218046 44 1 0 -2.867089 4.390585 -1.200643 45 1 0 5.152886 -1.174158 2.194849 46 1 0 3.064548 0.097199 -1.336323 47 1 0 7.280873 -0.447124 1.210454 48 1 0 5.210562 0.819785 -2.343031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755593 4.676628 0.000000 4 O 4.599718 4.266360 6.292705 0.000000 5 N 5.073768 3.507213 6.083331 2.957227 0.000000 6 N 2.560109 5.326260 8.705821 3.094897 4.811234 7 N 5.960514 4.643853 6.400506 2.824449 1.353472 8 N 7.159347 4.714863 5.975913 4.773103 2.188169 9 N 9.347974 12.814239 15.748437 9.486945 11.059544 10 C 3.851011 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106908 6.372567 2.392343 3.829927 12 C 3.663061 2.940871 6.368566 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920848 4.114519 6.398558 2.824131 5.019518 15 C 1.745011 4.151607 7.839123 3.014466 4.311984 16 C 5.234336 1.352219 3.588365 3.734407 3.369821 17 C 6.251442 3.613587 3.610516 2.746004 3.612739 18 C 2.534319 6.247270 9.963069 4.362957 5.656519 19 C 6.542727 2.333202 2.343813 4.864703 4.395334 20 C 7.400212 4.108172 2.353828 4.133954 4.586040 21 C 5.943025 3.577853 5.813128 4.189377 1.340465 22 C 1.715535 6.006727 10.147160 5.111130 5.868191 23 C 7.497858 3.587439 1.341132 4.989543 4.889721 24 C 3.981577 7.622269 11.115917 5.148984 6.607354 25 C 7.097793 5.189506 6.301255 4.032844 2.089274 26 C 4.705541 8.724352 12.422929 6.530708 7.789632 27 C 4.968968 8.021232 11.039776 4.836130 6.610112 28 C 6.079533 9.992601 13.521731 7.446639 8.795527 29 C 6.287216 9.382417 12.256663 6.008148 7.765952 30 C 6.759387 10.288732 13.447098 7.223092 8.785697 31 C 8.190409 11.681627 14.707688 8.451544 10.023988 32 H 2.775225 2.359723 6.080353 3.304500 4.075687 33 H 3.334282 3.904268 7.419157 2.568789 2.075251 34 H 3.346354 2.317430 6.386272 3.352882 2.059637 35 H 4.388048 4.965851 6.944818 2.534699 5.202589 36 H 4.787523 3.923922 5.467583 3.116696 5.151465 37 H 3.827497 4.628432 7.092628 3.850437 5.928582 38 H 5.212837 4.584350 6.350543 0.972470 2.488773 39 H 6.458627 4.491695 4.493296 2.328694 3.847230 40 H 6.949128 2.570430 2.608405 5.836232 5.085652 41 H 8.353040 5.191087 2.597650 4.752838 5.391542 42 H 5.823239 3.153861 5.825003 4.845579 2.128019 43 H 2.452408 6.815842 11.105907 6.150687 6.683686 44 H 8.043783 6.191541 6.756491 4.633569 3.130130 45 H 4.439174 8.714839 12.667205 7.041125 8.081998 46 H 4.898320 7.387800 10.111638 3.882528 5.892306 47 H 6.780115 10.858930 14.518252 8.493393 9.731974 48 H 7.108276 9.845941 12.367095 6.148696 8.027122 6 7 8 9 10 6 N 0.000000 7 N 5.130419 0.000000 8 N 6.980282 2.254773 0.000000 9 N 7.612600 10.698708 12.768835 0.000000 10 C 3.203523 2.980904 4.424093 10.334676 0.000000 11 C 2.491470 4.471305 5.864697 10.046303 1.558366 12 C 3.551509 2.430230 3.603360 10.354080 1.549000 13 C 4.652257 3.361875 4.203359 11.780550 1.536038 14 C 3.034559 5.407057 6.926105 10.128063 2.553835 15 C 1.297454 4.929526 6.487764 8.869614 2.547015 16 C 5.509525 4.205705 4.390074 12.886133 2.574282 17 C 5.475843 3.643989 4.509519 12.167819 2.548439 18 C 1.379295 6.027235 7.802884 6.864822 4.411319 19 C 6.842399 5.099851 4.860428 14.184484 3.864204 20 C 6.815351 4.634449 4.967487 13.524023 3.842684 21 C 6.049450 2.199937 1.323639 12.301760 3.533941 22 C 2.314179 6.502377 7.985309 7.766086 4.791724 23 C 7.380689 5.253378 5.111316 14.449862 4.328415 24 C 2.458250 6.739040 8.670100 5.389329 5.516190 25 C 6.440844 1.321879 1.355371 11.803538 4.085033 26 C 3.736045 7.974642 9.821673 4.831790 6.818996 27 C 2.841438 6.462337 8.566857 4.832301 5.547233 28 C 4.873873 8.821484 10.748231 3.509340 7.912323 29 C 4.224030 7.476214 9.610445 3.509752 6.841445 30 C 5.069689 8.600180 10.652799 2.595174 7.922895 31 C 6.470818 9.731233 11.799495 1.160001 9.244399 32 H 3.327965 4.961006 5.978792 10.940195 2.140744 33 H 2.964194 2.720435 4.198896 9.369038 2.164732 34 H 3.991417 3.305040 3.917086 10.998456 2.197746 35 H 2.808518 5.334670 7.110542 9.347427 2.830015 36 H 4.068642 5.512397 6.830451 11.091846 2.771331 37 H 3.274979 6.411620 7.883657 10.194401 3.500354 38 H 3.769552 1.992456 4.082281 9.653267 1.934936 39 H 5.247112 3.539386 4.825739 11.464110 2.713514 40 H 7.577894 5.922809 5.388335 15.027518 4.725740 41 H 7.554824 5.217770 5.568701 13.929961 4.711417 42 H 6.375472 3.227746 2.152861 12.897845 3.925028 43 H 3.356744 7.350502 8.732730 7.730685 5.807871 44 H 7.161980 2.101102 2.150413 12.002145 4.923947 45 H 4.091011 8.431138 10.131629 5.633758 7.126142 46 H 2.472606 5.647268 7.818218 5.649925 4.744664 47 H 5.836510 9.802495 11.669811 3.492126 8.900166 48 H 4.856449 7.560801 9.749244 3.492491 7.154484 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075412 0.000000 15 C 1.507534 2.900736 3.870977 2.495322 0.000000 16 C 3.166829 3.088446 1.393901 3.837518 4.492084 17 C 3.567256 3.638336 1.394849 3.628520 4.912768 18 C 3.672808 4.412004 5.890265 4.293290 2.217677 19 C 4.447710 4.387822 2.448947 4.860628 5.831855 20 C 4.744812 4.797876 2.438521 4.689567 6.168730 21 C 4.829819 2.528380 3.456443 6.032853 5.414219 22 C 3.915454 4.551349 6.182102 4.770532 2.436309 23 C 5.075545 5.073218 2.792477 5.193521 6.529444 24 C 4.941083 5.523979 7.021233 5.352795 3.585983 25 C 5.612395 3.475188 4.082792 6.531284 6.171787 26 C 6.160070 6.703451 8.326690 6.588509 4.722497 27 C 5.226072 5.710839 7.009157 5.442387 4.126575 28 C 7.353984 7.817179 9.424489 7.674118 5.972501 29 C 6.587462 6.981262 8.277668 6.710273 5.511264 30 C 7.538428 7.938917 9.403988 7.727834 6.302862 31 C 8.919135 9.262578 10.705735 9.041834 7.719960 32 H 1.093361 2.820312 2.635206 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184324 2.624643 34 H 2.746494 1.088993 2.863168 4.224694 3.072744 35 H 2.167598 4.191683 3.541373 1.090545 2.755717 36 H 2.171107 4.245502 2.704238 1.092562 3.447522 37 H 2.163665 4.706018 4.018006 1.092473 2.726277 38 H 3.224505 2.424310 2.713554 3.780876 3.754876 39 H 3.755008 3.880098 2.130443 3.634379 4.939087 40 H 5.160535 5.068035 3.424298 5.641043 6.474513 41 H 5.625925 5.705834 3.422496 5.392473 7.024419 42 H 4.988064 2.864141 3.752875 6.272099 5.569394 43 H 4.950297 5.421947 7.181672 5.813771 3.495943 44 H 6.467501 4.458298 4.880764 7.254570 7.021122 45 H 6.338526 6.921050 8.607438 6.861637 4.845920 46 H 4.583203 5.063709 6.148131 4.728060 3.726662 47 H 8.289260 8.742863 10.415736 8.629936 6.866035 48 H 7.054667 7.380813 8.513495 7.064886 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630679 6.796805 0.000000 19 C 1.383869 2.783054 7.992423 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512652 4.146242 6.839459 4.231983 4.779334 22 C 6.655698 7.280751 1.367527 8.011144 8.550962 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900725 7.769912 1.475711 9.254228 9.142747 25 C 4.684837 4.171939 7.311843 5.296254 4.834830 26 C 9.124269 9.134440 2.510007 10.489534 10.501682 27 C 8.074014 7.529424 2.484058 9.380453 8.907528 28 C 10.313611 10.123241 3.780473 11.671560 11.503340 29 C 9.392833 8.694984 3.763681 10.681047 10.061429 30 C 10.435260 9.928396 4.269683 11.759952 11.305609 31 C 11.783011 11.147782 5.704833 13.092683 12.514527 32 H 2.751530 3.851429 4.310060 3.981737 4.821670 33 H 4.138270 4.472275 3.620172 5.461277 5.724228 34 H 2.923651 4.159914 4.699440 4.202540 5.157462 35 H 4.563965 3.834147 4.110206 5.585824 4.990169 36 H 3.375078 3.006845 5.356551 4.162091 3.855514 37 H 4.556873 4.632062 4.321597 5.525385 5.585753 38 H 3.997449 2.872095 4.913248 5.045403 4.186478 39 H 3.350832 1.082975 6.587517 3.865994 2.145346 40 H 2.151576 3.865440 8.647537 1.082441 3.409973 41 H 3.839279 2.163303 8.902124 3.399889 1.083115 42 H 3.413922 4.632960 7.091082 4.060337 5.146420 43 H 7.573006 8.317816 2.212378 8.918195 9.575197 44 H 5.569306 4.710963 8.037669 6.064285 5.265055 45 H 9.262126 9.535480 2.740316 10.628012 10.875576 46 H 7.297133 6.558673 2.673346 8.561402 7.928414 47 H 11.252929 11.158223 4.654763 12.618536 12.536040 48 H 9.718202 8.765727 4.630847 10.952562 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888201 0.000000 23 C 4.793356 8.844425 0.000000 24 C 7.843543 2.537865 9.783528 0.000000 25 C 2.091330 7.716193 5.337624 8.016075 0.000000 26 C 8.969239 3.031489 11.090755 1.400543 9.219351 27 C 7.912554 3.763499 9.721803 1.400290 7.723293 28 C 9.999801 4.411582 12.189339 2.421708 10.038482 29 C 9.060433 4.946477 10.952174 2.422041 8.678664 30 C 10.041819 5.207872 12.127889 2.794155 9.794254 31 C 11.273875 6.619064 13.399594 4.229328 10.874915 32 H 4.832752 4.221059 4.846776 5.693994 5.970478 33 H 3.238881 3.841729 6.110487 4.618105 3.884569 34 H 2.644494 4.519796 5.146227 5.958099 4.136263 35 H 6.343518 4.880740 5.734999 4.918788 6.513619 36 H 6.019821 5.791752 4.337312 6.413442 6.495763 37 H 6.910557 4.656940 5.955566 5.393398 7.551921 38 H 3.704529 5.656312 5.087191 5.589051 3.184290 39 H 4.595386 7.261735 3.369126 7.389940 4.182197 40 H 4.722691 8.516361 2.161401 9.973863 6.027017 41 H 5.583593 9.420754 2.144272 9.812064 5.308399 42 H 1.080324 6.936084 4.875486 8.214264 3.150689 43 H 7.627239 1.079887 9.814692 2.942654 8.520792 44 H 3.135597 8.553194 5.900972 8.606038 1.080414 45 H 9.184827 2.744472 11.344377 2.162216 9.659707 46 H 7.222762 4.025597 8.807579 2.146609 6.914333 47 H 10.899920 5.074691 13.184830 3.404348 11.001018 48 H 9.327846 5.884773 11.093450 3.405004 8.708164 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803784 6.149487 8.073727 7.527955 8.391101 33 H 5.758154 4.829242 6.832924 6.067900 6.966404 34 H 7.024232 6.363471 8.231576 7.673607 8.518306 35 H 6.212574 4.762612 7.163983 5.943188 7.049089 36 H 7.669866 6.423330 8.738991 7.662033 8.736731 37 H 6.492390 5.654737 7.606860 6.901356 7.786378 38 H 6.948530 5.178369 7.790318 6.254805 7.490023 39 H 8.782982 6.971428 9.664027 8.044320 9.336824 40 H 11.151150 10.207659 12.381909 11.535513 12.559003 41 H 11.193811 9.449392 12.122702 10.524664 11.819551 42 H 9.271625 8.449263 10.384359 9.654743 10.559059 43 H 2.929376 4.299334 4.257792 5.300018 5.282802 44 H 9.813079 8.162709 10.524935 8.998988 10.153837 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280827 3.311159 0.000000 34 H 9.882634 2.593370 1.778220 0.000000 35 H 8.298430 3.058451 4.284264 4.731337 0.000000 36 H 10.024443 2.492502 4.744051 4.530416 1.775870 37 H 9.105265 2.474291 4.898215 4.856637 1.774414 38 H 8.657082 4.034873 2.572957 3.479161 3.481828 39 H 10.487236 4.307476 4.508505 4.617101 3.520600 40 H 13.918449 4.511660 6.141413 4.677973 6.461219 41 H 12.964905 5.797737 6.571339 6.157234 5.546243 42 H 11.839345 4.756530 3.631928 2.540549 6.742436 43 H 6.622700 5.156363 4.672037 5.294026 5.938845 44 H 11.139337 6.907509 4.774856 5.187931 7.120442 45 H 4.583610 6.828090 6.012612 7.077004 6.644795 46 H 4.597284 5.590121 4.284345 5.828538 3.961151 47 H 2.675855 8.947502 7.747401 9.089536 8.164024 48 H 2.675816 8.060172 6.518731 8.176687 6.188527 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980331 4.815876 0.000000 39 H 3.153436 4.692151 2.393192 0.000000 40 H 4.969699 6.178741 6.022916 4.948357 0.000000 41 H 4.520726 6.287314 4.733355 2.493877 4.298097 42 H 6.245858 7.042952 4.521945 5.253626 4.319436 43 H 6.830312 5.623536 6.644795 8.319549 9.356149 44 H 7.183510 8.308045 3.708115 4.556723 6.825986 45 H 7.949689 6.655005 7.500362 9.294670 11.201856 46 H 5.631997 5.100453 4.219870 5.944612 9.440916 47 H 9.706858 8.492758 8.836550 10.724846 13.291622 48 H 7.932527 7.349122 6.310287 8.009601 11.864315 41 42 43 44 45 41 H 0.000000 42 H 6.041419 0.000000 43 H 10.463956 7.607163 0.000000 44 H 5.538937 4.166622 9.360778 0.000000 45 H 11.637310 9.365324 2.295159 10.335169 0.000000 46 H 8.426296 7.828726 4.766036 7.323653 4.294960 47 H 13.175704 11.237875 4.714510 11.497737 2.454780 48 H 10.460239 10.015713 6.315949 8.905285 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627137 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966752561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8545594182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3593 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1629 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000003509 -0.000002319 2 9 0.000000394 -0.000002267 -0.000000381 3 9 -0.000000311 0.000002036 0.000000501 4 8 -0.000000257 0.000001677 0.000000640 5 7 0.000000198 -0.000000914 0.000003251 6 7 0.000000183 -0.000000442 -0.000001741 7 7 0.000000032 0.000000647 0.000004182 8 7 0.000000297 -0.000000788 0.000005754 9 7 -0.000000329 0.000001955 -0.000000593 10 6 -0.000000026 0.000000218 0.000000155 11 6 -0.000000004 -0.000000400 -0.000001848 12 6 0.000000274 -0.000001322 0.000001544 13 6 -0.000000107 0.000000686 0.000000193 14 6 -0.000000279 0.000001165 -0.000003126 15 6 0.000000005 -0.000001223 -0.000001748 16 6 0.000000071 -0.000000590 0.000000035 17 6 -0.000000394 0.000002414 0.000000603 18 6 0.000000318 -0.000001524 -0.000001669 19 6 0.000000049 -0.000000153 0.000000055 20 6 -0.000000501 0.000002884 0.000000702 21 6 0.000000362 -0.000001650 0.000004281 22 6 0.000000512 -0.000003248 -0.000002243 23 6 -0.000000322 0.000001587 0.000000344 24 6 0.000000084 -0.000000824 -0.000001569 25 6 -0.000000012 0.000000532 0.000005568 26 6 0.000000216 -0.000001793 -0.000002078 27 6 -0.000000181 0.000000892 -0.000000802 28 6 0.000000134 -0.000001057 -0.000001812 29 6 -0.000000256 0.000001580 -0.000000557 30 6 -0.000000058 0.000000656 -0.000001110 31 6 -0.000000359 0.000001308 -0.000000745 32 1 0.000000203 -0.000001420 -0.000002164 33 1 0.000000319 -0.000001498 0.000001633 34 1 0.000000469 -0.000002580 0.000001097 35 1 -0.000000439 0.000002190 -0.000002737 36 1 -0.000000367 0.000001756 -0.000003060 37 1 -0.000000214 0.000000703 -0.000004467 38 1 -0.000000286 0.000001795 0.000001923 39 1 -0.000000587 0.000003412 0.000000812 40 1 0.000000203 -0.000001175 -0.000000181 41 1 -0.000000729 0.000004253 0.000000964 42 1 0.000000570 -0.000002875 0.000003776 43 1 0.000000699 -0.000004390 -0.000002380 44 1 -0.000000148 0.000001647 0.000006619 45 1 0.000000486 -0.000003071 -0.000002628 46 1 -0.000000301 0.000001632 -0.000000489 47 1 0.000000282 -0.000001824 -0.000002160 48 1 -0.000000513 0.000002910 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000035 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 57 DE= -8.19D-12 DEPred=-1.14D-11 R= 7.17D-01 Trust test= 7.17D-01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00295 0.00312 0.00388 0.00547 0.00581 Eigenvalues --- 0.00756 0.00918 0.01211 0.01476 0.01552 Eigenvalues --- 0.01696 0.01857 0.01928 0.02080 0.02102 Eigenvalues --- 0.02148 0.02161 0.02166 0.02197 0.02208 Eigenvalues --- 0.02214 0.02216 0.02221 0.02246 0.02260 Eigenvalues --- 0.02273 0.02287 0.02297 0.02320 0.02471 Eigenvalues --- 0.02516 0.02564 0.02712 0.03407 0.03899 Eigenvalues --- 0.04946 0.05129 0.05300 0.05560 0.05612 Eigenvalues --- 0.05690 0.06009 0.06500 0.06554 0.07099 Eigenvalues --- 0.07717 0.08306 0.08407 0.09355 0.12350 Eigenvalues --- 0.14698 0.15242 0.15549 0.15962 0.15976 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16031 0.16077 0.16153 0.16430 0.17157 Eigenvalues --- 0.17517 0.19501 0.20724 0.21970 0.22225 Eigenvalues --- 0.22824 0.23089 0.23277 0.23883 0.24043 Eigenvalues --- 0.24201 0.24717 0.24867 0.24989 0.25096 Eigenvalues --- 0.25312 0.25853 0.25926 0.26572 0.27301 Eigenvalues --- 0.28325 0.28944 0.29739 0.30756 0.31908 Eigenvalues --- 0.32528 0.32774 0.33698 0.34494 0.34517 Eigenvalues --- 0.34526 0.34600 0.34705 0.34863 0.35072 Eigenvalues --- 0.35466 0.35490 0.35554 0.35604 0.35658 Eigenvalues --- 0.35742 0.35798 0.36037 0.36067 0.36191 Eigenvalues --- 0.36412 0.40349 0.41394 0.41991 0.42645 Eigenvalues --- 0.43082 0.43512 0.44240 0.45864 0.46317 Eigenvalues --- 0.46531 0.46828 0.47491 0.47744 0.47938 Eigenvalues --- 0.47966 0.49082 0.49934 0.50078 0.51963 Eigenvalues --- 0.52487 0.53599 0.55026 0.56412 0.61291 Eigenvalues --- 0.64528 0.65246 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.05504001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.94964563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89677 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 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-0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.162863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700850 2.596252 2 9 0 -3.549681 -1.000778 1.766255 3 9 0 -6.991780 -0.957084 -1.399324 4 8 0 -0.814822 0.236808 -1.265370 5 7 0 -2.119603 2.019190 0.700808 6 7 0 1.555885 -1.052525 0.249815 7 7 0 -1.849204 2.725848 -0.421425 8 7 0 -3.659209 3.572156 0.623396 9 7 0 8.633526 0.989600 -1.670707 10 6 0 -1.514226 -0.222233 -0.134397 11 6 0 -0.878653 -1.580644 0.289010 12 6 0 -1.367573 0.817611 1.004295 13 6 0 -2.998774 -0.433032 -0.467704 14 6 0 -0.818987 -2.561761 -0.886280 15 6 0 0.489611 -1.408106 0.897896 16 6 0 -3.943031 -0.806608 0.487166 17 6 0 -3.470910 -0.247062 -1.766975 18 6 0 2.659178 -0.984083 1.074749 19 6 0 -5.286093 -0.989012 0.207869 20 6 0 -4.810038 -0.419426 -2.100346 21 6 0 -3.204275 2.529769 1.300509 22 6 0 2.417778 -1.300051 2.383191 23 6 0 -5.695321 -0.787501 -1.100878 24 6 0 3.954262 -0.573955 0.498314 25 6 0 -2.799570 3.644636 -0.421974 26 6 0 5.152423 -0.726591 1.207280 27 6 0 3.990799 -0.017112 -0.785977 28 6 0 6.357910 -0.324079 0.655510 29 6 0 5.190877 0.386901 -1.349340 30 6 0 6.380047 0.235774 -0.627392 31 6 0 7.626286 0.652384 -1.204491 32 1 0 -1.530044 -1.997428 1.061939 33 1 0 -0.313479 1.081798 1.108090 34 1 0 -1.735791 0.429429 1.952786 35 1 0 -0.160507 -2.178868 -1.666719 36 1 0 -1.815193 -2.714670 -1.308045 37 1 0 -0.436340 -3.526917 -0.546350 38 1 0 -1.012991 1.183554 -1.365861 39 1 0 -2.758170 0.034164 -2.532317 40 1 0 -5.982967 -1.275885 0.984882 41 1 0 -5.163911 -0.272624 -3.113441 42 1 0 -3.613703 2.120663 2.212705 43 1 0 3.102706 -1.306850 3.218046 44 1 0 -2.867111 4.390587 -1.200619 45 1 0 5.152877 -1.174083 2.194883 46 1 0 3.064564 0.097121 -1.336359 47 1 0 7.280867 -0.447057 1.210486 48 1 0 5.210580 0.819698 -2.343068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599714 4.266360 6.292705 0.000000 5 N 5.073757 3.507208 6.083327 2.957228 0.000000 6 N 2.560109 5.326263 8.705823 3.094902 4.811242 7 N 5.960507 4.643846 6.400497 2.824450 1.353472 8 N 7.159334 4.714855 5.975905 4.773105 2.188169 9 N 9.347975 12.814244 15.748442 9.486952 11.059563 10 C 3.851006 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106909 6.372568 2.392343 3.829927 12 C 3.663051 2.940870 6.368566 2.407124 1.449637 13 C 5.014878 2.369897 4.133600 2.419629 2.855128 14 C 3.920853 4.114523 6.398560 2.824131 5.019518 15 C 1.745011 4.151607 7.839124 3.014466 4.311984 16 C 5.234332 1.352219 3.588365 3.734407 3.369817 17 C 6.251438 3.613587 3.610516 2.746005 3.612739 18 C 2.534319 6.247271 9.963070 4.362959 5.656522 19 C 6.542723 2.333202 2.343813 4.864703 4.395330 20 C 7.400209 4.108172 2.353828 4.133955 4.586039 21 C 5.943012 3.577847 5.813126 4.189379 1.340465 22 C 1.715535 6.006724 10.147159 5.111128 5.868185 23 C 7.497855 3.587439 1.341132 4.989543 4.889718 24 C 3.981577 7.622271 11.115919 5.148988 6.607363 25 C 7.097783 5.189497 6.301243 4.032844 2.089274 26 C 4.705540 8.724348 12.422930 6.530708 7.789621 27 C 4.968970 8.021242 11.039782 4.836143 6.610149 28 C 6.079533 9.992599 13.521733 7.446640 8.795521 29 C 6.287218 9.382427 12.256669 6.008160 7.765989 30 C 6.759388 10.288737 13.447102 7.223099 8.785713 31 C 8.190410 11.681632 14.707693 8.451551 10.024006 32 H 2.775226 2.359726 6.080353 3.304500 4.075686 33 H 3.334274 3.904268 7.419156 2.568787 2.075251 34 H 3.346341 2.317430 6.386273 3.352882 2.059637 35 H 4.388051 4.965854 6.944822 2.534699 5.202589 36 H 4.787527 3.923926 5.467586 3.116694 5.151464 37 H 3.827506 4.628435 7.092630 3.850436 5.928582 38 H 5.212833 4.584348 6.350541 0.972470 2.488774 39 H 6.458624 4.491695 4.493296 2.328695 3.847232 40 H 6.949125 2.570430 2.608404 5.836232 5.085647 41 H 8.353037 5.191087 2.597651 4.752838 5.391542 42 H 5.823224 3.153856 5.825005 4.845581 2.128019 43 H 2.452408 6.815837 11.105904 6.150685 6.683678 44 H 8.043775 6.191531 6.756475 4.633569 3.130130 45 H 4.439172 8.714831 12.667206 7.041122 8.081969 46 H 4.898323 7.387816 10.111645 3.882549 5.892367 47 H 6.780114 10.858924 14.518253 8.493392 9.731957 48 H 7.108278 9.845956 12.367102 6.148712 8.027176 6 7 8 9 10 6 N 0.000000 7 N 5.130429 0.000000 8 N 6.980290 2.254774 0.000000 9 N 7.612600 10.698734 12.768862 0.000000 10 C 3.203527 2.980903 4.424093 10.334682 0.000000 11 C 2.491470 4.471305 5.864696 10.046303 1.558366 12 C 3.551515 2.430230 3.603360 10.354091 1.549000 13 C 4.652260 3.361871 4.203356 11.780555 1.536038 14 C 3.034555 5.407056 6.926104 10.128055 2.553835 15 C 1.297454 4.929528 6.487763 8.869614 2.547015 16 C 5.509527 4.205698 4.390068 12.886138 2.574282 17 C 5.475845 3.643985 4.509518 12.167825 2.548439 18 C 1.379295 6.027242 7.802888 6.864822 4.411321 19 C 6.842401 5.099843 4.860419 14.184489 3.864204 20 C 6.815354 4.634443 4.967485 13.524029 3.842684 21 C 6.049456 2.199937 1.323639 12.301780 3.533941 22 C 2.314179 6.502374 7.985302 7.766088 4.791721 23 C 7.380692 5.253370 5.111309 14.449867 4.328415 24 C 2.458250 6.739054 8.670111 5.389329 5.516193 25 C 6.440854 1.321879 1.355371 11.803568 4.085032 26 C 3.736048 7.974635 9.821661 4.831790 6.818994 27 C 2.841434 6.462381 8.566901 4.832301 5.547245 28 C 4.873876 8.821484 10.748226 3.509340 7.912322 29 C 4.224027 7.476259 9.610492 3.509752 6.841457 30 C 5.069689 8.600202 10.652821 2.595174 7.922901 31 C 6.470818 9.731258 11.799519 1.160002 9.244405 32 H 3.327965 4.961005 5.978790 10.940194 2.140744 33 H 2.964202 2.720436 4.198896 9.369051 2.164732 34 H 3.991419 3.305039 3.917085 10.998464 2.197746 35 H 2.808514 5.334669 7.110543 9.347418 2.830015 36 H 4.068639 5.512394 6.830449 11.091838 2.771330 37 H 3.274974 6.411619 7.883656 10.194389 3.500353 38 H 3.769560 1.992457 4.082283 9.653281 1.934936 39 H 5.247115 3.539385 4.825742 11.464116 2.713514 40 H 7.577896 5.922801 5.388324 15.027523 4.725740 41 H 7.554827 5.217765 5.568700 13.929966 4.711417 42 H 6.375477 3.227746 2.152861 12.897861 3.925029 43 H 3.356744 7.350498 8.732721 7.730689 5.807867 44 H 7.161991 2.101102 2.150413 12.002181 4.923945 45 H 4.091017 8.431114 10.131595 5.633758 7.126137 46 H 2.472598 5.647338 7.818288 5.649924 4.744683 47 H 5.836514 9.802482 11.669790 3.492126 8.900163 48 H 4.856445 7.560865 9.749313 3.492491 7.154500 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075412 0.000000 15 C 1.507534 2.900736 3.870977 2.495322 0.000000 16 C 3.166829 3.088445 1.393901 3.837520 4.492084 17 C 3.567256 3.638336 1.394849 3.628519 4.912768 18 C 3.672808 4.412006 5.890266 4.293290 2.217678 19 C 4.447711 4.387821 2.448947 4.860630 5.831855 20 C 4.744812 4.797877 2.438521 4.689568 6.168730 21 C 4.829818 2.528380 3.456443 6.032853 5.414218 22 C 3.915454 4.551343 6.182099 4.770535 2.436309 23 C 5.075545 5.073218 2.792477 5.193523 6.529444 24 C 4.941083 5.523984 7.021236 5.352792 3.585984 25 C 5.612394 3.475187 4.082786 6.531282 6.171788 26 C 6.160074 6.703441 8.326690 6.588519 4.722499 27 C 5.226068 5.710865 7.009166 5.442365 4.126573 28 C 7.353987 7.817173 9.424490 7.674125 5.972503 29 C 6.587459 6.981287 8.277677 6.710253 5.511263 30 C 7.538428 7.938927 9.403993 7.727828 6.302863 31 C 8.919134 9.262589 10.705741 9.041827 7.719960 32 H 1.093361 2.820312 2.635205 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184325 2.624644 34 H 2.746494 1.088993 2.863169 4.224694 3.072741 35 H 2.167598 4.191683 3.541375 1.090545 2.755717 36 H 2.171107 4.245502 2.704239 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726278 38 H 3.224505 2.424310 2.713552 3.780875 3.754878 39 H 3.755007 3.880099 2.130443 3.634377 4.939087 40 H 5.160536 5.068034 3.424298 5.641047 6.474513 41 H 5.625925 5.705835 3.422496 5.392473 7.024419 42 H 4.988063 2.864140 3.752878 6.272100 5.569391 43 H 4.950297 5.421939 7.181669 5.813774 3.495943 44 H 6.467500 4.458297 4.880757 7.254568 7.021124 45 H 6.338533 6.921027 8.607435 6.861660 4.845925 46 H 4.583196 5.063754 6.148145 4.728022 3.726658 47 H 8.289264 8.742849 10.415734 8.629950 6.866038 48 H 7.054661 7.380850 8.513508 7.064856 6.144470 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630680 6.796806 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512648 4.146244 6.839460 4.231979 4.779335 22 C 6.655695 7.280749 1.367527 8.011141 8.550961 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900727 7.769915 1.475711 9.254231 9.142750 25 C 4.684828 4.171934 7.311850 5.296243 4.834823 26 C 9.124267 9.134441 2.510007 10.489533 10.501685 27 C 8.074023 7.529431 2.484058 9.380460 8.907533 28 C 10.313610 10.123244 3.780474 11.671560 11.503343 29 C 9.392842 8.694991 3.763682 10.681054 10.061435 30 C 10.435264 9.928401 4.269683 11.759957 11.305613 31 C 11.783016 11.147787 5.704833 13.092688 12.514532 32 H 2.751530 3.851428 4.310060 3.981738 4.821669 33 H 4.138269 4.472275 3.620175 5.461276 5.724228 34 H 2.923652 4.159916 4.699438 4.202541 5.157464 35 H 4.563968 3.834148 4.110204 5.585827 4.990171 36 H 3.375082 3.006843 5.356551 4.162095 3.855513 37 H 4.556875 4.632061 4.321597 5.525387 5.585753 38 H 3.997448 2.872093 4.913253 5.045400 4.186476 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647538 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413921 4.632965 7.091081 4.060337 5.146424 43 H 7.573002 8.317813 2.212378 8.918191 9.575194 44 H 5.569296 4.710957 8.037677 6.064272 5.265044 45 H 9.262121 9.535481 2.740316 10.628008 10.875577 46 H 7.297147 6.558682 2.673346 8.561413 7.928421 47 H 11.252926 11.158224 4.654763 12.618535 12.536042 48 H 9.718215 8.765736 4.630848 10.952573 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793355 8.844423 0.000000 24 C 7.843550 2.537866 9.783531 0.000000 25 C 2.091330 7.716190 5.337614 8.016089 0.000000 26 C 8.969224 3.031486 11.090756 1.400543 9.219343 27 C 7.912592 3.763502 9.721810 1.400290 7.723341 28 C 9.999793 4.411581 12.189341 2.421708 10.038481 29 C 9.060473 4.946481 10.952181 2.422041 8.678714 30 C 10.041835 5.207873 12.127894 2.794156 9.794279 31 C 11.273893 6.619065 13.399598 4.229328 10.874943 32 H 4.832750 4.221059 4.846776 5.693994 5.970475 33 H 3.238881 3.841725 6.110487 4.618112 3.884570 34 H 2.644493 4.519787 5.146229 5.958101 4.136263 35 H 6.343519 4.880742 5.735002 4.918784 6.513619 36 H 6.019821 5.791754 4.337314 6.413439 6.495759 37 H 6.910557 4.656945 5.955567 5.393394 7.551919 38 H 3.704531 5.656311 5.087188 5.589060 3.184291 39 H 4.595390 7.261734 3.369126 7.389944 4.182196 40 H 4.722685 8.516359 2.161401 9.973865 6.027005 41 H 5.583596 9.420753 2.144272 9.812067 5.308392 42 H 1.080324 6.936073 4.875489 8.214268 3.150689 43 H 7.627228 1.079887 9.814689 2.942656 8.520787 44 H 3.135597 8.553192 5.900958 8.606055 1.080414 45 H 9.184793 2.744467 11.344377 2.162216 9.659679 46 H 7.222824 4.025602 8.807587 2.146609 6.914407 47 H 10.899899 5.074689 13.184831 3.404349 11.001003 48 H 9.327904 5.884778 11.093458 3.405004 8.708236 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803788 6.149484 8.073729 7.527952 8.391101 33 H 5.758142 4.829275 6.832917 6.067930 6.966416 34 H 7.024219 6.363493 8.231567 7.673628 8.518312 35 H 6.212585 4.762587 7.163990 5.943165 7.049081 36 H 7.669876 6.423310 8.738998 7.662014 8.736725 37 H 6.492405 5.654707 7.606870 6.901328 7.786369 38 H 6.948528 5.178395 7.790320 6.254830 7.490036 39 H 8.782984 6.971435 9.664030 8.044327 9.336830 40 H 11.151148 10.207666 12.381909 11.535521 12.559007 41 H 11.193814 9.449396 12.122706 10.524669 11.819556 42 H 9.271607 8.449297 10.384348 9.654777 10.559072 43 H 2.929372 4.299340 4.257790 5.300024 5.282806 44 H 9.813074 8.162760 10.524937 8.999043 10.153866 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280840 3.311162 0.000000 34 H 9.882641 2.593371 1.778220 0.000000 35 H 8.298421 3.058451 4.284263 4.731337 0.000000 36 H 10.024435 2.492502 4.744051 4.530417 1.775870 37 H 9.105254 2.474291 4.898216 4.856637 1.774414 38 H 8.657095 4.034873 2.572957 3.479161 3.481827 39 H 10.487242 4.307474 4.508505 4.617104 3.520600 40 H 13.918454 4.511661 6.141413 4.677974 6.461223 41 H 12.964910 5.797735 6.571338 6.157236 5.546244 42 H 11.839359 4.756529 3.631927 2.540548 6.742437 43 H 6.622703 5.156363 4.672031 5.294015 5.938847 44 H 11.139370 6.907506 4.774857 5.187931 7.120441 45 H 4.583609 6.828096 6.012584 7.076977 6.644819 46 H 4.597284 5.590115 4.284401 5.828577 3.961104 47 H 2.675855 8.947506 7.747385 9.089518 8.164038 48 H 2.675816 8.060167 6.518775 8.176720 6.188491 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980328 4.815875 0.000000 39 H 3.153432 4.692148 2.393191 0.000000 40 H 4.969704 6.178744 6.022914 4.948357 0.000000 41 H 4.520725 6.287313 4.733353 2.493876 4.298097 42 H 6.245860 7.042952 4.521948 5.253632 4.319434 43 H 6.830314 5.623542 6.644793 8.319547 9.356145 44 H 7.183504 8.308042 3.708116 4.556720 6.825971 45 H 7.949712 6.655039 7.500352 9.294673 11.201852 46 H 5.631962 5.100401 4.219912 5.944620 9.440928 47 H 9.706872 8.492779 8.836545 10.724850 13.291619 48 H 7.932498 7.349079 6.310322 8.009610 11.864326 41 42 43 44 45 41 H 0.000000 42 H 6.041424 0.000000 43 H 10.463953 7.607148 0.000000 44 H 5.538927 4.166622 9.360774 0.000000 45 H 11.637313 9.365287 2.295145 10.335143 0.000000 46 H 8.426301 7.828782 4.766045 7.323731 4.294960 47 H 13.175708 11.237850 4.714505 11.497725 2.454779 48 H 10.460245 10.015765 6.315958 8.905365 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833803 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966216504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8545058075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3181 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000003430 -0.000002301 2 9 0.000000385 -0.000002280 -0.000000369 3 9 -0.000000374 0.000002028 0.000000469 4 8 -0.000000251 0.000001652 0.000000611 5 7 0.000000334 -0.000000917 0.000003295 6 7 -0.000000027 -0.000000383 -0.000001539 7 7 -0.000000227 0.000000503 0.000004210 8 7 0.000000284 -0.000000700 0.000005569 9 7 -0.000000436 0.000001923 -0.000000546 10 6 -0.000000053 0.000000185 0.000000256 11 6 0.000000078 -0.000000392 -0.000001755 12 6 0.000000281 -0.000001321 0.000001487 13 6 -0.000000124 0.000000658 0.000000287 14 6 -0.000000269 0.000001172 -0.000003102 15 6 0.000000249 -0.000001311 -0.000001949 16 6 0.000000153 -0.000000550 -0.000000032 17 6 -0.000000452 0.000002420 0.000000561 18 6 0.000000267 -0.000001512 -0.000001861 19 6 -0.000000058 -0.000000152 -0.000000044 20 6 -0.000000505 0.000002881 0.000000694 21 6 0.000000434 -0.000001720 0.000004202 22 6 0.000000551 -0.000003304 -0.000002226 23 6 -0.000000194 0.000001584 0.000000469 24 6 0.000000082 -0.000000806 -0.000001590 25 6 0.000000055 0.000000710 0.000005675 26 6 0.000000241 -0.000001771 -0.000002106 27 6 -0.000000175 0.000000889 -0.000000777 28 6 0.000000123 -0.000001128 -0.000001759 29 6 -0.000000399 0.000001617 -0.000000578 30 6 -0.000000184 0.000000592 -0.000001000 31 6 -0.000000022 0.000001424 -0.000000907 32 1 0.000000229 -0.000001430 -0.000002168 33 1 0.000000308 -0.000001520 0.000001633 34 1 0.000000471 -0.000002586 0.000001091 35 1 -0.000000449 0.000002175 -0.000002731 36 1 -0.000000384 0.000001748 -0.000003071 37 1 -0.000000214 0.000000701 -0.000004475 38 1 -0.000000292 0.000001846 0.000001913 39 1 -0.000000554 0.000003420 0.000000812 40 1 0.000000220 -0.000001168 -0.000000169 41 1 -0.000000723 0.000004245 0.000000972 42 1 0.000000560 -0.000002881 0.000003831 43 1 0.000000746 -0.000004394 -0.000002322 44 1 -0.000000161 0.000001646 0.000006635 45 1 0.000000497 -0.000003137 -0.000002632 46 1 -0.000000293 0.000001676 -0.000000461 47 1 0.000000291 -0.000001869 -0.000002189 48 1 -0.000000506 0.000002967 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000039 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= 0.00D+00 DEPred=-1.16D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00199 0.00317 0.00361 0.00514 0.00589 Eigenvalues --- 0.00745 0.00921 0.01198 0.01475 0.01533 Eigenvalues --- 0.01701 0.01850 0.01931 0.02086 0.02102 Eigenvalues --- 0.02149 0.02162 0.02167 0.02196 0.02206 Eigenvalues --- 0.02215 0.02216 0.02219 0.02247 0.02260 Eigenvalues --- 0.02274 0.02287 0.02295 0.02319 0.02472 Eigenvalues --- 0.02516 0.02551 0.02708 0.03454 0.03891 Eigenvalues --- 0.04957 0.05157 0.05305 0.05572 0.05612 Eigenvalues --- 0.05689 0.06024 0.06481 0.06558 0.07086 Eigenvalues --- 0.07724 0.08302 0.08406 0.09354 0.12355 Eigenvalues --- 0.14704 0.15232 0.15567 0.15953 0.15980 Eigenvalues --- 0.15990 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16027 0.16077 0.16151 0.16422 0.17147 Eigenvalues --- 0.17508 0.19522 0.20916 0.21965 0.22255 Eigenvalues --- 0.22809 0.23202 0.23278 0.23886 0.24037 Eigenvalues --- 0.24216 0.24718 0.24862 0.24991 0.25129 Eigenvalues --- 0.25313 0.25858 0.25940 0.26542 0.27299 Eigenvalues --- 0.28329 0.28969 0.29714 0.30563 0.31874 Eigenvalues --- 0.32527 0.32724 0.33797 0.34493 0.34517 Eigenvalues --- 0.34535 0.34597 0.34703 0.34863 0.35084 Eigenvalues --- 0.35455 0.35490 0.35547 0.35594 0.35657 Eigenvalues --- 0.35744 0.35788 0.36032 0.36067 0.36204 Eigenvalues --- 0.36432 0.40317 0.41299 0.41979 0.42644 Eigenvalues --- 0.43087 0.43503 0.44323 0.45892 0.46203 Eigenvalues --- 0.46537 0.46832 0.47501 0.47732 0.47916 Eigenvalues --- 0.47947 0.49107 0.49951 0.50161 0.51859 Eigenvalues --- 0.52452 0.53596 0.55060 0.56383 0.61177 Eigenvalues --- 0.64459 0.65383 1.28748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.65604580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98832784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64438 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 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-0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.513253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700871 2.596253 2 9 0 -3.549675 -1.000748 1.766269 3 9 0 -6.991789 -0.957082 -1.399294 4 8 0 -0.814823 0.236777 -1.265388 5 7 0 -2.119582 2.019193 0.700776 6 7 0 1.555879 -1.052529 0.249818 7 7 0 -1.849187 2.725835 -0.421468 8 7 0 -3.659174 3.572173 0.623357 9 7 0 8.633510 0.989657 -1.670679 10 6 0 -1.514224 -0.222245 -0.134405 11 6 0 -0.878658 -1.580655 0.289015 12 6 0 -1.367558 0.817612 1.004273 13 6 0 -2.998775 -0.433039 -0.467701 14 6 0 -0.818997 -2.561783 -0.886265 15 6 0 0.489607 -1.408117 0.897899 16 6 0 -3.943030 -0.806595 0.487179 17 6 0 -3.470916 -0.247086 -1.766973 18 6 0 2.659174 -0.984093 1.074750 19 6 0 -5.286094 -0.988995 0.207892 20 6 0 -4.810047 -0.419448 -2.100335 21 6 0 -3.204244 2.529789 1.300480 22 6 0 2.417777 -1.300070 2.383191 23 6 0 -5.695328 -0.787502 -1.100857 24 6 0 3.954255 -0.573954 0.498319 25 6 0 -2.799543 3.644631 -0.422020 26 6 0 5.152426 -0.726668 1.207250 27 6 0 3.990778 -0.017020 -0.785933 28 6 0 6.357911 -0.324142 0.655486 29 6 0 5.190853 0.387009 -1.349290 30 6 0 6.380035 0.235804 -0.627375 31 6 0 7.626272 0.652429 -1.204468 32 1 0 -1.530051 -1.997428 1.061948 33 1 0 -0.313462 1.081793 1.108060 34 1 0 -1.735773 0.429444 1.952771 35 1 0 -0.160515 -2.178901 -1.666708 36 1 0 -1.815203 -2.714691 -1.308029 37 1 0 -0.436355 -3.526937 -0.546326 38 1 0 -1.012990 1.183523 -1.365890 39 1 0 -2.758178 0.034124 -2.532322 40 1 0 -5.982967 -1.275852 0.984912 41 1 0 -5.163924 -0.272660 -3.113431 42 1 0 -3.613667 2.120699 2.212685 43 1 0 3.102708 -1.306869 3.218043 44 1 0 -2.867084 4.390573 -1.200675 45 1 0 5.152888 -1.174235 2.194820 46 1 0 3.064535 0.097273 -1.336288 47 1 0 7.280876 -0.447181 1.210435 48 1 0 5.210547 0.819878 -2.342987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599726 4.266360 6.292705 0.000000 5 N 5.073775 3.507205 6.083331 2.957228 0.000000 6 N 2.560109 5.326255 8.705821 3.094898 4.811222 7 N 5.960526 4.643843 6.400498 2.824449 1.353472 8 N 7.159351 4.714854 5.975918 4.773107 2.188169 9 N 9.347972 12.814223 15.748442 9.486943 11.059508 10 C 3.851014 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106912 6.372567 2.392343 3.829928 12 C 3.663067 2.940868 6.368567 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419629 2.855129 14 C 3.920845 4.114532 6.398564 2.824127 5.019518 15 C 1.745011 4.151604 7.839121 3.014470 4.311981 16 C 5.234332 1.352219 3.588364 3.734407 3.369817 17 C 6.251441 3.613587 3.610516 2.746005 3.612743 18 C 2.534319 6.247261 9.963067 4.362961 5.656508 19 C 6.542720 2.333202 2.343813 4.864703 4.395331 20 C 7.400209 4.108172 2.353828 4.133955 4.586044 21 C 5.943027 3.577845 5.813136 4.189381 1.340465 22 C 1.715535 6.006718 10.147155 5.111138 5.868190 23 C 7.497852 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622258 11.115917 5.148986 6.607336 25 C 7.097802 5.189495 6.301251 4.032846 2.089274 26 C 4.705541 8.724344 12.422928 6.530715 7.789632 27 C 4.968966 8.021214 11.039778 4.836124 6.610065 28 C 6.079533 9.992592 13.521732 7.446644 8.795519 29 C 6.287214 9.382399 12.256666 6.008141 7.765903 30 C 6.759385 10.288718 13.447100 7.223091 8.785667 31 C 8.190408 11.681612 14.707692 8.451543 10.023955 32 H 2.775224 2.359729 6.080347 3.304499 4.075689 33 H 3.334295 3.904266 7.419157 2.568787 2.075252 34 H 3.346354 2.317427 6.386274 3.352882 2.059637 35 H 4.388044 4.965862 6.944830 2.534695 5.202588 36 H 4.787520 3.923940 5.467592 3.116688 5.151466 37 H 3.827491 4.628444 7.092632 3.850433 5.928582 38 H 5.212850 4.584347 6.350539 0.972470 2.488775 39 H 6.458628 4.491695 4.493296 2.328694 3.847237 40 H 6.949120 2.570430 2.608404 5.836232 5.085647 41 H 8.353037 5.191087 2.597651 4.752838 5.391548 42 H 5.823236 3.153856 5.825018 4.845583 2.128019 43 H 2.452409 6.815831 11.105901 6.150695 6.683684 44 H 8.043794 6.191529 6.756483 4.633571 3.130130 45 H 4.439174 8.714835 12.667202 7.041135 8.082015 46 H 4.898317 7.387779 10.111641 3.882513 5.892238 47 H 6.780116 10.858923 14.518252 8.493400 9.731976 48 H 7.108274 9.845921 12.367100 6.148684 8.027057 6 7 8 9 10 6 N 0.000000 7 N 5.130413 0.000000 8 N 6.980271 2.254773 0.000000 9 N 7.612601 10.698681 12.768793 0.000000 10 C 3.203519 2.980902 4.424095 10.334668 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551495 2.430230 3.603360 10.354049 1.549000 13 C 4.652255 3.361871 4.203363 11.780547 1.536038 14 C 3.034562 5.407054 6.926109 10.128076 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509522 4.205696 4.390072 12.886126 2.574282 17 C 5.475843 3.643988 4.509530 12.167824 2.548439 18 C 1.379295 6.027233 7.802873 6.864821 4.411317 19 C 6.842397 5.099842 4.860426 14.184480 3.864204 20 C 6.815353 4.634446 4.967499 13.524031 3.842684 21 C 6.049436 2.199936 1.323639 12.301716 3.533943 22 C 2.314179 6.502384 7.985305 7.766083 4.791725 23 C 7.380689 5.253371 5.111321 14.449865 4.328415 24 C 2.458250 6.739031 8.670081 5.389328 5.516185 25 C 6.440837 1.321879 1.355371 11.803505 4.085034 26 C 3.736042 7.974652 9.821673 4.831790 6.818996 27 C 2.841442 6.462296 8.566806 4.832301 5.547220 28 C 4.873871 8.821487 10.748223 3.509339 7.912321 29 C 4.224033 7.476170 9.610390 3.509752 6.841433 30 C 5.069689 8.600159 10.652765 2.595174 7.922888 31 C 6.470819 9.731209 11.799455 1.160001 9.244391 32 H 3.327965 4.961006 5.978795 10.940196 2.140744 33 H 2.964177 2.720438 4.198895 9.369001 2.164732 34 H 3.991400 3.305040 3.917085 10.998421 2.197746 35 H 2.808521 5.334666 7.110546 9.347441 2.830015 36 H 4.068644 5.512392 6.830457 11.091858 2.771330 37 H 3.274986 6.411618 7.883660 10.194422 3.500353 38 H 3.769553 1.992457 4.082284 9.653261 1.934936 39 H 5.247114 3.539390 4.825754 11.464119 2.713513 40 H 7.577891 5.922798 5.388329 15.027511 4.725740 41 H 7.554826 5.217770 5.568716 13.929974 4.711417 42 H 6.375456 3.227746 2.152861 12.897795 3.925032 43 H 3.356744 7.350510 8.732725 7.730680 5.807872 44 H 7.161976 2.101102 2.150413 12.002116 4.923947 45 H 4.091005 8.431166 10.131650 5.633759 7.126146 46 H 2.472613 5.647202 7.818145 5.649925 4.744644 47 H 5.836507 9.802509 11.669814 3.492125 8.900167 48 H 4.856454 7.560737 9.749168 3.492492 7.154468 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837527 4.492081 17 C 3.567253 3.638338 1.394849 3.628518 4.912767 18 C 3.672808 4.411992 5.890263 4.293292 2.217677 19 C 4.447711 4.387821 2.448947 4.860637 5.831852 20 C 4.744810 4.797879 2.438521 4.689568 6.168729 21 C 4.829820 2.528380 3.456448 6.032857 5.414214 22 C 3.915454 4.551346 6.182100 4.770531 2.436309 23 C 5.075544 5.073219 2.792477 5.193527 6.529442 24 C 4.941083 5.523961 7.021230 5.352800 3.585983 25 C 5.612396 3.475188 4.082790 6.531283 6.171787 26 C 6.160067 6.703447 8.326690 6.588501 4.722494 27 C 5.226076 5.710798 7.009151 5.442410 4.126577 28 C 7.353982 7.817169 9.424488 7.674115 5.972500 29 C 6.587466 6.981221 8.277662 6.710296 5.511266 30 C 7.538429 7.938890 9.403984 7.727844 6.302862 31 C 8.919136 9.262549 10.705732 9.041846 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184321 2.624640 34 H 2.746494 1.088993 2.863169 4.224695 3.072736 35 H 2.167598 4.191680 3.541380 1.090545 2.755717 36 H 2.171107 4.245503 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224505 2.424311 2.713551 3.780871 3.754882 39 H 3.755003 3.880101 2.130443 3.634372 4.939087 40 H 5.160537 5.068033 3.424298 5.641055 6.474510 41 H 5.625922 5.705837 3.422496 5.392471 7.024418 42 H 4.988065 2.864140 3.752884 6.272105 5.569386 43 H 4.950297 5.421944 7.181670 5.813771 3.495943 44 H 6.467501 4.458298 4.880761 7.254569 7.021125 45 H 6.338518 6.921061 8.607439 6.861617 4.845915 46 H 4.583211 5.063651 6.148121 4.728099 3.726666 47 H 8.289256 8.742861 10.415736 8.629927 6.866033 48 H 7.054673 7.380761 8.513488 7.064919 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796806 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512652 4.146254 6.839444 4.231985 4.779346 22 C 6.655692 7.280751 1.367527 8.011137 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900719 7.769914 1.475711 9.254224 9.142749 25 C 4.684829 4.171943 7.311839 5.296246 4.834833 26 C 9.124265 9.134443 2.510006 10.489530 10.501685 27 C 8.074005 7.529426 2.484058 9.380446 8.907532 28 C 10.313606 10.123245 3.780473 11.671556 11.503344 29 C 9.392824 8.694987 3.763681 10.681041 10.061434 30 C 10.435253 9.928399 4.269682 11.759947 11.305614 31 C 11.783004 11.147786 5.704832 13.092679 12.514533 32 H 2.751529 3.851422 4.310059 3.981735 4.821663 33 H 4.138269 4.472276 3.620159 5.461276 5.724230 34 H 2.923651 4.159918 4.699422 4.202541 5.157465 35 H 4.563976 3.834152 4.110207 5.585836 4.990176 36 H 3.375093 3.006840 5.356553 4.162106 3.855513 37 H 4.556881 4.632058 4.321602 5.525393 5.585751 38 H 3.997446 2.872092 4.913254 5.045398 4.186475 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413927 4.632975 7.091062 4.060345 5.146436 43 H 7.572999 8.317816 2.212377 8.918187 9.575195 44 H 5.569297 4.710965 8.037668 6.064275 5.265055 45 H 9.262123 9.535482 2.740314 10.628008 10.875575 46 H 7.297121 6.558673 2.673345 8.561394 7.928418 47 H 11.252926 11.158227 4.654763 12.618534 12.536044 48 H 9.718191 8.765730 4.630847 10.952556 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793364 8.844421 0.000000 24 C 7.843519 2.537864 9.783528 0.000000 25 C 2.091330 7.716197 5.337621 8.016063 0.000000 26 C 8.969233 3.031490 11.090754 1.400543 9.219359 27 C 7.912502 3.763495 9.721803 1.400290 7.723249 28 C 9.999787 4.411582 12.189340 2.421708 10.038483 29 C 9.060378 4.946474 10.952175 2.422041 8.678615 30 C 10.041783 5.207869 12.127890 2.794155 9.794229 31 C 11.273834 6.619061 13.399596 4.229327 10.874885 32 H 4.832755 4.221058 4.846770 5.693994 5.970478 33 H 3.238880 3.841730 6.110488 4.618082 3.884571 34 H 2.644493 4.519785 5.146229 5.958075 4.136263 35 H 6.343521 4.880739 5.735009 4.918793 6.513620 36 H 6.019828 5.791751 4.337320 6.413447 6.495761 37 H 6.910560 4.656938 5.955570 5.393408 7.551921 38 H 3.704532 5.656324 5.087187 5.589053 3.184292 39 H 4.595400 7.261739 3.369126 7.389945 4.182206 40 H 4.722689 8.516353 2.161401 9.973856 6.027006 41 H 5.583608 9.420754 2.144272 9.812069 5.308405 42 H 1.080324 6.936069 4.875500 8.214235 3.150689 43 H 7.627230 1.079887 9.814687 2.942652 8.520797 44 H 3.135597 8.553202 5.900965 8.606031 1.080414 45 H 9.184841 2.744477 11.344375 2.162215 9.659735 46 H 7.222691 4.025591 8.807579 2.146609 6.914264 47 H 10.899918 5.074693 13.184830 3.404348 11.001031 48 H 9.327774 5.884769 11.093452 3.405004 8.708093 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149490 8.073725 7.527959 8.391102 33 H 5.758150 4.829190 6.832912 6.067848 6.966371 34 H 7.024222 6.363428 8.231559 7.673563 8.518274 35 H 6.212565 4.762639 7.163978 5.943214 7.049099 36 H 7.669858 6.423351 8.738988 7.662054 8.736741 37 H 6.492381 5.654771 7.606858 6.901391 7.786396 38 H 6.948542 5.178353 7.790327 6.254789 7.490019 39 H 8.782987 6.971434 9.664034 8.044327 9.336832 40 H 11.151144 10.207651 12.381903 11.535504 12.558996 41 H 11.193815 9.449401 12.122709 10.524675 11.819560 42 H 9.271612 8.449209 10.384338 9.654684 10.559017 43 H 2.929380 4.299326 4.257793 5.300010 5.282798 44 H 9.813093 8.162668 10.524941 8.998942 10.153816 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280792 3.311165 0.000000 34 H 9.882600 2.593376 1.778220 0.000000 35 H 8.298442 3.058451 4.284256 4.731335 0.000000 36 H 10.024454 2.492503 4.744049 4.530421 1.775870 37 H 9.105285 2.474291 4.898213 4.856638 1.774414 38 H 8.657076 4.034873 2.572959 3.479162 3.481824 39 H 10.487245 4.307468 4.508507 4.617105 3.520599 40 H 13.918442 4.511659 6.141412 4.677974 6.461233 41 H 12.964916 5.797728 6.571340 6.157238 5.546248 42 H 11.839299 4.756535 3.631925 2.540548 6.742441 43 H 6.622695 5.156362 4.672039 5.294015 5.938843 44 H 11.139311 6.907509 4.774858 5.187931 7.120442 45 H 4.583611 6.828083 6.012627 7.077007 6.644772 46 H 4.597285 5.590127 4.284270 5.828482 3.961198 47 H 2.675854 8.947499 7.747400 9.089527 8.164012 48 H 2.675816 8.060177 6.518665 8.176634 6.188565 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815872 0.000000 39 H 3.153423 4.692142 2.393191 0.000000 40 H 4.969717 6.178752 6.022912 4.948357 0.000000 41 H 4.520721 6.287309 4.733352 2.493877 4.298097 42 H 6.245870 7.042957 4.521949 5.253642 4.319440 43 H 6.830311 5.623535 6.644808 8.319552 9.356138 44 H 7.183506 8.308044 3.708117 4.556731 6.825972 45 H 7.949670 6.654978 7.500382 9.294674 11.201851 46 H 5.632032 5.100506 4.219837 5.944616 9.440907 47 H 9.706849 8.492747 8.836564 10.724853 13.291617 48 H 7.932559 7.349170 6.310259 8.009609 11.864306 41 42 43 44 45 41 H 0.000000 42 H 6.041438 0.000000 43 H 10.463955 7.607146 0.000000 44 H 5.538940 4.166622 9.360787 0.000000 45 H 11.637310 9.365330 2.295173 10.335203 0.000000 46 H 8.426305 7.828655 4.766026 7.323586 4.294959 47 H 13.175710 11.237864 4.714514 11.497756 2.454781 48 H 10.460253 10.015640 6.315940 8.905216 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972466539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551308071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000003584 -0.000002344 2 9 0.000000390 -0.000002276 -0.000000380 3 9 -0.000000382 0.000002031 0.000000461 4 8 -0.000000360 0.000001770 0.000000546 5 7 0.000000037 -0.000000872 0.000003189 6 7 0.000000018 -0.000000511 -0.000001593 7 7 0.000000158 0.000000613 0.000004108 8 7 0.000000236 -0.000000879 0.000005746 9 7 -0.000000400 0.000001929 -0.000000572 10 6 -0.000000027 0.000000191 0.000000250 11 6 0.000000031 -0.000000372 -0.000001753 12 6 0.000000249 -0.000001343 0.000001449 13 6 -0.000000121 0.000000679 0.000000238 14 6 -0.000000283 0.000001126 -0.000003131 15 6 0.000000169 -0.000001151 -0.000001878 16 6 0.000000206 -0.000000544 0.000000005 17 6 -0.000000466 0.000002436 0.000000532 18 6 0.000000318 -0.000001470 -0.000001738 19 6 -0.000000083 -0.000000159 -0.000000039 20 6 -0.000000439 0.000002895 0.000000675 21 6 0.000000427 -0.000001630 0.000004385 22 6 0.000000563 -0.000003259 -0.000002195 23 6 -0.000000217 0.000001576 0.000000484 24 6 0.000000089 -0.000000845 -0.000001560 25 6 0.000000074 0.000000498 0.000005641 26 6 0.000000260 -0.000001778 -0.000002086 27 6 -0.000000191 0.000000911 -0.000000843 28 6 0.000000084 -0.000001107 -0.000001747 29 6 -0.000000269 0.000001581 -0.000000541 30 6 -0.000000119 0.000000649 -0.000001129 31 6 -0.000000206 0.000001370 -0.000000794 32 1 0.000000208 -0.000001419 -0.000002159 33 1 0.000000292 -0.000001475 0.000001622 34 1 0.000000455 -0.000002579 0.000001095 35 1 -0.000000451 0.000002183 -0.000002714 36 1 -0.000000377 0.000001753 -0.000003065 37 1 -0.000000222 0.000000697 -0.000004469 38 1 -0.000000237 0.000001822 0.000001932 39 1 -0.000000557 0.000003416 0.000000827 40 1 0.000000225 -0.000001178 -0.000000161 41 1 -0.000000737 0.000004256 0.000000965 42 1 0.000000550 -0.000002848 0.000003779 43 1 0.000000725 -0.000004400 -0.000002355 44 1 -0.000000153 0.000001645 0.000006612 45 1 0.000000489 -0.000003070 -0.000002621 46 1 -0.000000289 0.000001632 -0.000000484 47 1 0.000000291 -0.000001829 -0.000002152 48 1 -0.000000514 0.000002918 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006612 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= -1.46D-11 DEPred=-2.51D-11 R= 5.79D-01 Trust test= 5.79D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00313 0.00356 0.00534 0.00586 Eigenvalues --- 0.00742 0.00918 0.01208 0.01476 0.01538 Eigenvalues --- 0.01692 0.01852 0.01931 0.02081 0.02102 Eigenvalues --- 0.02148 0.02160 0.02165 0.02196 0.02207 Eigenvalues --- 0.02214 0.02216 0.02219 0.02247 0.02260 Eigenvalues --- 0.02273 0.02287 0.02295 0.02320 0.02470 Eigenvalues --- 0.02515 0.02555 0.02711 0.03377 0.03893 Eigenvalues --- 0.04954 0.05178 0.05303 0.05564 0.05611 Eigenvalues --- 0.05690 0.06010 0.06482 0.06549 0.07054 Eigenvalues --- 0.07729 0.08336 0.08427 0.09350 0.12362 Eigenvalues --- 0.14681 0.15313 0.15573 0.15954 0.15980 Eigenvalues --- 0.15993 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16028 0.16074 0.16154 0.16426 0.17148 Eigenvalues --- 0.17522 0.19544 0.20795 0.21972 0.22245 Eigenvalues --- 0.22809 0.23154 0.23271 0.23879 0.24061 Eigenvalues --- 0.24189 0.24720 0.24875 0.24995 0.25141 Eigenvalues --- 0.25311 0.25852 0.25941 0.26563 0.27303 Eigenvalues --- 0.28359 0.28930 0.29745 0.30724 0.31921 Eigenvalues --- 0.32530 0.32804 0.33708 0.34517 0.34517 Eigenvalues --- 0.34565 0.34626 0.34737 0.34879 0.35086 Eigenvalues --- 0.35467 0.35490 0.35555 0.35601 0.35657 Eigenvalues --- 0.35741 0.35789 0.36036 0.36070 0.36212 Eigenvalues --- 0.36406 0.40296 0.41512 0.41980 0.42640 Eigenvalues --- 0.43136 0.43517 0.44292 0.45873 0.46338 Eigenvalues --- 0.46539 0.46832 0.47488 0.47743 0.47925 Eigenvalues --- 0.47958 0.49089 0.49964 0.50085 0.51890 Eigenvalues --- 0.52449 0.53597 0.55030 0.56395 0.61260 Eigenvalues --- 0.64520 0.65309 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.68152893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88624086D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 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2.11084 A59 2.25130 -0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 -0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 -0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 -0.00000 0.00000 -0.00000 -0.00000 -1.02789 D11 1.05852 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0.00000 0.00000 3.13859 D30 -0.92145 -0.00000 0.00000 -0.00000 -0.00000 -0.92145 D31 1.25030 0.00000 0.00000 -0.00000 -0.00000 1.25030 D32 -2.98724 -0.00000 0.00000 -0.00000 -0.00000 -2.98724 D33 -2.99227 -0.00000 0.00000 -0.00000 -0.00000 -2.99227 D34 -0.82051 0.00000 0.00000 -0.00000 -0.00000 -0.82052 D35 1.22513 -0.00000 0.00000 -0.00000 -0.00000 1.22513 D36 1.17458 0.00000 0.00000 -0.00000 -0.00000 1.17458 D37 -2.93685 0.00000 0.00000 -0.00000 -0.00000 -2.93685 D38 -0.89120 0.00000 0.00000 -0.00000 -0.00000 -0.89120 D39 1.23003 -0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 -0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 -0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 0.00000 0.00000 0.00000 0.00000 1.20069 D44 -0.90652 0.00000 0.00000 0.00000 0.00000 -0.90652 D45 -0.88812 0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20371 0.00000 0.00000 0.00000 0.00000 1.20371 D48 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D49 0.06330 0.00000 0.00000 -0.00000 -0.00000 0.06330 D50 1.14851 -0.00000 0.00000 -0.00000 -0.00000 1.14851 D51 -1.99959 -0.00000 0.00000 -0.00000 -0.00000 -1.99959 D52 -0.97019 0.00000 0.00000 -0.00000 -0.00000 -0.97019 D53 2.16489 -0.00000 0.00000 -0.00000 -0.00000 2.16489 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98384 -0.00000 0.00000 0.00000 0.00000 -0.98383 D56 -3.07149 -0.00000 0.00000 0.00000 0.00000 -3.07148 D57 -1.07261 0.00000 0.00000 0.00000 0.00000 -1.07260 D58 3.10818 0.00000 0.00000 0.00000 0.00000 3.10819 D59 1.02053 0.00000 0.00000 0.00000 0.00000 1.02054 D60 -3.12418 0.00000 0.00000 0.00000 0.00000 -3.12418 D61 1.05661 0.00000 0.00000 0.00000 0.00000 1.05661 D62 -1.03104 0.00000 0.00000 0.00000 0.00000 -1.03104 D63 1.92994 -0.00000 0.00000 -0.00001 -0.00001 1.92993 D64 -1.22240 -0.00000 0.00000 -0.00001 -0.00001 -1.22241 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95990 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0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92624 -0.00000 0.00000 -0.00006 -0.00006 -2.92629 D90 0.21698 -0.00000 0.00000 -0.00006 -0.00006 0.21692 D91 0.23001 -0.00000 0.00000 -0.00006 -0.00006 0.22995 D92 -2.90996 -0.00000 0.00000 -0.00006 -0.00006 -2.91002 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.530723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700867 2.596249 2 9 0 -3.549677 -1.000764 1.766261 3 9 0 -6.991786 -0.957073 -1.399308 4 8 0 -0.814822 0.236794 -1.265379 5 7 0 -2.119590 2.019189 0.700797 6 7 0 1.555883 -1.052531 0.249814 7 7 0 -1.849195 2.725841 -0.421441 8 7 0 -3.659191 3.572160 0.623386 9 7 0 8.633517 0.989632 -1.670692 10 6 0 -1.514224 -0.222240 -0.134402 11 6 0 -0.878656 -1.580651 0.289009 12 6 0 -1.367563 0.817608 1.004286 13 6 0 -2.998774 -0.433034 -0.467703 14 6 0 -0.818993 -2.561771 -0.886279 15 6 0 0.489609 -1.408115 0.897894 16 6 0 -3.943031 -0.806600 0.487172 17 6 0 -3.470913 -0.247070 -1.766974 18 6 0 2.659176 -0.984091 1.074748 19 6 0 -5.286094 -0.989000 0.207880 20 6 0 -4.810043 -0.419430 -2.100340 21 6 0 -3.204257 2.529775 1.300502 22 6 0 2.417776 -1.300064 2.383189 23 6 0 -5.695325 -0.787494 -1.100868 24 6 0 3.954258 -0.573956 0.498315 25 6 0 -2.799558 3.644631 -0.421989 26 6 0 5.152421 -0.726606 1.207275 27 6 0 3.990791 -0.017092 -0.785966 28 6 0 6.357907 -0.324086 0.655508 29 6 0 5.190868 0.386930 -1.349326 30 6 0 6.380040 0.235789 -0.627383 31 6 0 7.626279 0.652409 -1.204479 32 1 0 -1.530048 -1.997431 1.061938 33 1 0 -0.313468 1.081792 1.108075 34 1 0 -1.735778 0.429431 1.952780 35 1 0 -0.160510 -2.178883 -1.666718 36 1 0 -1.815198 -2.714677 -1.308045 37 1 0 -0.436350 -3.526928 -0.546346 38 1 0 -1.012991 1.183540 -1.365874 39 1 0 -2.758174 0.034149 -2.532320 40 1 0 -5.982968 -1.275865 0.984896 41 1 0 -5.163919 -0.272633 -3.113436 42 1 0 -3.613681 2.120675 2.212703 43 1 0 3.102705 -1.306865 3.218043 44 1 0 -2.867101 4.390579 -1.200638 45 1 0 5.152877 -1.174115 2.194871 46 1 0 3.064555 0.097152 -1.336343 47 1 0 7.280865 -0.447074 1.210480 48 1 0 5.210569 0.819744 -2.343047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599721 4.266360 6.292705 0.000000 5 N 5.073764 3.507204 6.083327 2.957228 0.000000 6 N 2.560109 5.326259 8.705823 3.094901 4.811232 7 N 5.960516 4.643841 6.400494 2.824449 1.353472 8 N 7.159340 4.714848 5.975905 4.773105 2.188169 9 N 9.347974 12.814232 15.748441 9.486947 11.059533 10 C 3.851010 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106912 6.372568 2.392343 3.829927 12 C 3.663057 2.940868 6.368566 2.407124 1.449637 13 C 5.014879 2.369897 4.133600 2.419629 2.855128 14 C 3.920850 4.114529 6.398565 2.824129 5.019518 15 C 1.745011 4.151606 7.839123 3.014469 4.311982 16 C 5.234331 1.352219 3.588364 3.734407 3.369815 17 C 6.251439 3.613587 3.610516 2.746005 3.612741 18 C 2.534319 6.247265 9.963069 4.362960 5.656513 19 C 6.542721 2.333202 2.343813 4.864703 4.395328 20 C 7.400208 4.108172 2.353828 4.133955 4.586041 21 C 5.943016 3.577841 5.813128 4.189380 1.340465 22 C 1.715535 6.006720 10.147156 5.111133 5.868184 23 C 7.497853 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622263 11.115918 5.148987 6.607347 25 C 7.097791 5.189491 6.301239 4.032844 2.089274 26 C 4.705540 8.724342 12.422929 6.530709 7.789612 27 C 4.968969 8.021231 11.039780 4.836136 6.610118 28 C 6.079533 9.992592 13.521732 7.446639 8.795507 29 C 6.287217 9.382415 12.256667 6.008153 7.765956 30 C 6.759387 10.288727 13.447101 7.223094 8.785687 31 C 8.190410 11.681621 14.707692 8.451546 10.023978 32 H 2.775225 2.359729 6.080350 3.304500 4.075687 33 H 3.334284 3.904267 7.419156 2.568786 2.075252 34 H 3.346344 2.317429 6.386275 3.352882 2.059637 35 H 4.388048 4.965861 6.944830 2.534699 5.202590 36 H 4.787525 3.923936 5.467591 3.116690 5.151465 37 H 3.827500 4.628441 7.092632 3.850436 5.928582 38 H 5.212842 4.584347 6.350538 0.972470 2.488775 39 H 6.458625 4.491695 4.493296 2.328694 3.847235 40 H 6.949122 2.570431 2.608404 5.836232 5.085644 41 H 8.353037 5.191088 2.597651 4.752838 5.391544 42 H 5.823225 3.153852 5.825011 4.845582 2.128019 43 H 2.452408 6.815832 11.105901 6.150690 6.683677 44 H 8.043783 6.191524 6.756469 4.633569 3.130130 45 H 4.439173 8.714827 12.667204 7.041124 8.081970 46 H 4.898322 7.387803 10.111644 3.882538 5.892328 47 H 6.780115 10.858918 14.518252 8.493392 9.731947 48 H 7.108277 9.845942 12.367101 6.148702 8.027135 6 7 8 9 10 6 N 0.000000 7 N 5.130422 0.000000 8 N 6.980281 2.254774 0.000000 9 N 7.612600 10.698706 12.768826 0.000000 10 C 3.203523 2.980902 4.424093 10.334673 0.000000 11 C 2.491470 4.471304 5.864696 10.046303 1.558367 12 C 3.551504 2.430230 3.603360 10.354067 1.549000 13 C 4.652258 3.361868 4.203356 11.780550 1.536038 14 C 3.034559 5.407054 6.926105 10.128065 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509525 4.205694 4.390064 12.886131 2.574283 17 C 5.475845 3.643985 4.509522 12.167824 2.548439 18 C 1.379295 6.027237 7.802879 6.864822 4.411318 19 C 6.842400 5.099838 4.860415 14.184483 3.864204 20 C 6.815354 4.634442 4.967488 13.524029 3.842684 21 C 6.049445 2.199937 1.323639 12.301745 3.533942 22 C 2.314179 6.502377 7.985300 7.766086 4.791721 23 C 7.380691 5.253366 5.111309 14.449865 4.328415 24 C 2.458250 6.739042 8.670094 5.389329 5.516188 25 C 6.440847 1.321879 1.355371 11.803536 4.085031 26 C 3.736047 7.974631 9.821651 4.831790 6.818991 27 C 2.841435 6.462353 8.566868 4.832301 5.547235 28 C 4.873875 8.821474 10.748210 3.509340 7.912318 29 C 4.224028 7.476227 9.610454 3.509752 6.841446 30 C 5.069689 8.600180 10.652792 2.595174 7.922893 31 C 6.470819 9.731232 11.799486 1.160002 9.244397 32 H 3.327965 4.961005 5.978790 10.940195 2.140744 33 H 2.964189 2.720437 4.198896 9.369022 2.164732 34 H 3.991407 3.305040 3.917085 10.998439 2.197746 35 H 2.808517 5.334669 7.110545 9.347428 2.830016 36 H 4.068641 5.512391 6.830451 11.091847 2.771330 37 H 3.274981 6.411618 7.883656 10.194408 3.500354 38 H 3.769558 1.992457 4.082284 9.653270 1.934936 39 H 5.247115 3.539387 4.825747 11.464116 2.713514 40 H 7.577894 5.922795 5.388318 15.027516 4.725740 41 H 7.554827 5.217765 5.568705 13.929969 4.711417 42 H 6.375465 3.227746 2.152861 12.897824 3.925030 43 H 3.356744 7.350502 8.732719 7.730687 5.807868 44 H 7.161985 2.101102 2.150413 12.002149 4.923944 45 H 4.091014 8.431119 10.131596 5.633758 7.126136 46 H 2.472601 5.647300 7.818247 5.649925 4.744670 47 H 5.836513 9.802477 11.669780 3.492126 8.900160 48 H 4.856446 7.560824 9.749265 3.492491 7.154487 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837526 4.492083 17 C 3.567255 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411996 5.890264 4.293292 2.217677 19 C 4.447712 4.387821 2.448947 4.860636 5.831854 20 C 4.744811 4.797878 2.438521 4.689569 6.168729 21 C 4.829818 2.528380 3.456444 6.032855 5.414215 22 C 3.915454 4.551341 6.182099 4.770534 2.436309 23 C 5.075545 5.073219 2.792477 5.193527 6.529443 24 C 4.941083 5.523970 7.021233 5.352797 3.585984 25 C 5.612393 3.475187 4.082784 6.531281 6.171787 26 C 6.160073 6.703432 8.326687 6.588519 4.722498 27 C 5.226069 5.710840 7.009160 5.442378 4.126573 28 C 7.353986 7.817160 9.424487 7.674127 5.972503 29 C 6.587460 6.981260 8.277671 6.710266 5.511263 30 C 7.538428 7.938906 9.403988 7.727836 6.302863 31 C 8.919135 9.262566 10.705735 9.041837 7.719960 32 H 1.093361 2.820314 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184323 2.624642 34 H 2.746493 1.088993 2.863170 4.224694 3.072736 35 H 2.167598 4.191682 3.541380 1.090545 2.755717 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163664 4.706018 4.018007 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780874 3.754881 39 H 3.755005 3.880101 2.130443 3.634374 4.939087 40 H 5.160538 5.068033 3.424298 5.641054 6.474512 41 H 5.625924 5.705836 3.422496 5.392473 7.024419 42 H 4.988063 2.864140 3.752881 6.272103 5.569387 43 H 4.950296 5.421938 7.181668 5.813774 3.495943 44 H 6.467499 4.458297 4.880755 7.254567 7.021124 45 H 6.338531 6.921026 8.607434 6.861655 4.845924 46 H 4.583198 5.063721 6.148137 4.728041 3.726659 47 H 8.289263 8.742840 10.415732 8.629950 6.866037 48 H 7.054663 7.380817 8.513500 7.064873 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796806 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512647 4.146249 6.839449 4.231978 4.779339 22 C 6.655693 7.280749 1.367527 8.011138 8.550960 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769914 1.475711 9.254227 9.142750 25 C 4.684823 4.171935 7.311844 5.296237 4.834822 26 C 9.124264 9.134441 2.510007 10.489530 10.501684 27 C 8.074016 7.529429 2.484058 9.380455 8.907533 28 C 10.313606 10.123243 3.780474 11.671556 11.503343 29 C 9.392834 8.694989 3.763681 10.681048 10.061434 30 C 10.435258 9.928399 4.269683 11.759951 11.305613 31 C 11.783009 11.147786 5.704833 13.092682 12.514532 32 H 2.751530 3.851424 4.310060 3.981737 4.821666 33 H 4.138269 4.472275 3.620164 5.461276 5.724228 34 H 2.923652 4.159918 4.699426 4.202542 5.157466 35 H 4.563975 3.834153 4.110206 5.585835 4.990177 36 H 3.375090 3.006841 5.356552 4.162103 3.855514 37 H 4.556879 4.632060 4.321602 5.525391 5.585753 38 H 3.997446 2.872091 4.913254 5.045398 4.186474 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647534 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413922 4.632972 7.091067 4.060339 5.146431 43 H 7.572999 8.317814 2.212378 8.918187 9.575193 44 H 5.569290 4.710956 8.037673 6.064265 5.265042 45 H 9.262119 9.535481 2.740316 10.628006 10.875577 46 H 7.297138 6.558679 2.673346 8.561406 7.928420 47 H 11.252922 11.158224 4.654763 12.618531 12.536042 48 H 9.718206 8.765734 4.630848 10.952566 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888188 0.000000 23 C 4.793357 8.844421 0.000000 24 C 7.843532 2.537865 9.783529 0.000000 25 C 2.091330 7.716191 5.337610 8.016076 0.000000 26 C 8.969213 3.031487 11.090754 1.400543 9.219337 27 C 7.912560 3.763501 9.721807 1.400290 7.723311 28 C 9.999776 4.411581 12.189340 2.421708 10.038469 29 C 9.060436 4.946479 10.952178 2.422041 8.678679 30 C 10.041806 5.207872 12.127892 2.794156 9.794254 31 C 11.273861 6.619064 13.399596 4.229328 10.874914 32 H 4.832751 4.221059 4.846773 5.693994 5.970475 33 H 3.238881 3.841724 6.110487 4.618094 3.884570 34 H 2.644493 4.519781 5.146230 5.958084 4.136263 35 H 6.343521 4.880740 5.735009 4.918788 6.513620 36 H 6.019824 5.791753 4.337319 6.413443 6.495757 37 H 6.910557 4.656945 5.955570 5.393404 7.551919 38 H 3.704532 5.656317 5.087186 5.589057 3.184291 39 H 4.595396 7.261736 3.369126 7.389944 4.182200 40 H 4.722682 8.516355 2.161401 9.973860 6.026998 41 H 5.583602 9.420753 2.144272 9.812068 5.308394 42 H 1.080324 6.936064 4.875494 8.214247 3.150689 43 H 7.627223 1.079887 9.814687 2.942655 8.520789 44 H 3.135597 8.553195 5.900953 8.606043 1.080414 45 H 9.184791 2.744468 11.344376 2.162216 9.659684 46 H 7.222784 4.025600 8.807585 2.146609 6.914367 47 H 10.899886 5.074689 13.184829 3.404349 11.000997 48 H 9.327859 5.884776 11.093455 3.405005 8.708191 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527953 8.391101 33 H 5.758132 4.829242 6.832902 6.067896 6.966390 34 H 7.024207 6.363467 8.231551 7.673600 8.518289 35 H 6.212583 4.762601 7.163991 5.943179 7.049089 36 H 7.669875 6.423321 8.739000 7.662025 8.736732 37 H 6.492408 5.654728 7.606877 6.901351 7.786385 38 H 6.948529 5.178382 7.790318 6.254816 7.490027 39 H 8.782985 6.971435 9.664031 8.044326 9.336830 40 H 11.151144 10.207660 12.381904 11.535514 12.559001 41 H 11.193815 9.449398 12.122708 10.524671 11.819558 42 H 9.271593 8.449263 10.384328 9.654739 10.559041 43 H 2.929373 4.299337 4.257790 5.300021 5.282804 44 H 9.813070 8.162732 10.524927 8.999009 10.153842 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280812 3.311165 0.000000 34 H 9.882617 2.593373 1.778220 0.000000 35 H 8.298431 3.058451 4.284259 4.731336 0.000000 36 H 10.024444 2.492503 4.744050 4.530419 1.775870 37 H 9.105272 2.474290 4.898215 4.856637 1.774414 38 H 8.657085 4.034873 2.572958 3.479162 3.481827 39 H 10.487242 4.307470 4.508505 4.617105 3.520601 40 H 13.918448 4.511661 6.141412 4.677975 6.461232 41 H 12.964913 5.797731 6.571339 6.157238 5.546249 42 H 11.839325 4.756531 3.631926 2.540548 6.742440 43 H 6.622701 5.156362 4.672032 5.294009 5.938845 44 H 11.139342 6.907505 4.774858 5.187931 7.120442 45 H 4.583610 6.828095 6.012584 7.076973 6.644811 46 H 4.597284 5.590117 4.284359 5.828545 3.961127 47 H 2.675855 8.947506 7.747374 9.089506 8.164036 48 H 2.675816 8.060168 6.518734 8.176687 6.188511 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980324 4.815875 0.000000 39 H 3.153426 4.692145 2.393190 0.000000 40 H 4.969714 6.178750 6.022911 4.948357 0.000000 41 H 4.520724 6.287312 4.733351 2.493876 4.298097 42 H 6.245865 7.042954 4.521949 5.253639 4.319434 43 H 6.830314 5.623541 6.644800 8.319549 9.356140 44 H 7.183501 8.308041 3.708116 4.556723 6.825962 45 H 7.949706 6.655033 7.500358 9.294673 11.201849 46 H 5.631978 5.100430 4.219892 5.944619 9.440921 47 H 9.706872 8.492782 8.836546 10.724850 13.291615 48 H 7.932513 7.349108 6.310302 8.009609 11.864318 41 42 43 44 45 41 H 0.000000 42 H 6.041433 0.000000 43 H 10.463954 7.607140 0.000000 44 H 5.538927 4.166622 9.360779 0.000000 45 H 11.637313 9.365281 2.295150 10.335150 0.000000 46 H 8.426303 7.828742 4.766042 7.323692 4.294960 47 H 13.175709 11.237834 4.714506 11.497720 2.454780 48 H 10.460248 10.015721 6.315954 8.905319 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627137 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971453294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550294758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3121 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000003401 -0.000002318 2 9 0.000000388 -0.000002298 -0.000000344 3 9 -0.000000425 0.000002019 0.000000440 4 8 -0.000000297 0.000001655 0.000000599 5 7 0.000000143 -0.000000858 0.000003457 6 7 -0.000000072 -0.000000384 -0.000001570 7 7 -0.000000166 0.000000487 0.000004137 8 7 0.000000345 -0.000000757 0.000005651 9 7 -0.000000426 0.000001913 -0.000000547 10 6 -0.000000019 0.000000143 0.000000239 11 6 0.000000045 -0.000000399 -0.000001798 12 6 0.000000337 -0.000001357 0.000001465 13 6 -0.000000141 0.000000643 0.000000300 14 6 -0.000000290 0.000001194 -0.000003071 15 6 0.000000270 -0.000001281 -0.000001943 16 6 0.000000263 -0.000000524 -0.000000091 17 6 -0.000000437 0.000002438 0.000000560 18 6 0.000000251 -0.000001494 -0.000001747 19 6 -0.000000154 -0.000000160 -0.000000097 20 6 -0.000000457 0.000002892 0.000000665 21 6 0.000000451 -0.000001769 0.000004157 22 6 0.000000536 -0.000003349 -0.000002188 23 6 -0.000000151 0.000001576 0.000000568 24 6 0.000000138 -0.000000835 -0.000001594 25 6 0.000000041 0.000000775 0.000005630 26 6 0.000000270 -0.000001722 -0.000002094 27 6 -0.000000162 0.000000888 -0.000000834 28 6 0.000000105 -0.000001061 -0.000001917 29 6 -0.000000242 0.000001599 -0.000000517 30 6 -0.000000149 0.000000590 -0.000000998 31 6 -0.000000169 0.000001390 -0.000000850 32 1 0.000000196 -0.000001430 -0.000002149 33 1 0.000000317 -0.000001493 0.000001643 34 1 0.000000452 -0.000002568 0.000001090 35 1 -0.000000448 0.000002185 -0.000002737 36 1 -0.000000393 0.000001747 -0.000003082 37 1 -0.000000207 0.000000698 -0.000004486 38 1 -0.000000257 0.000001821 0.000001932 39 1 -0.000000577 0.000003403 0.000000819 40 1 0.000000236 -0.000001165 -0.000000160 41 1 -0.000000726 0.000004245 0.000000973 42 1 0.000000566 -0.000002861 0.000003779 43 1 0.000000738 -0.000004403 -0.000002354 44 1 -0.000000170 0.000001650 0.000006634 45 1 0.000000486 -0.000003155 -0.000002619 46 1 -0.000000319 0.000001689 -0.000000462 47 1 0.000000277 -0.000001879 -0.000002186 48 1 -0.000000521 0.000002965 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000041 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= 1.32D-11 DEPred=-1.53D-11 R=-8.62D-01 Trust test=-8.62D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00193 0.00315 0.00360 0.00511 0.00589 Eigenvalues --- 0.00740 0.00924 0.01191 0.01477 0.01539 Eigenvalues --- 0.01691 0.01851 0.01932 0.02086 0.02102 Eigenvalues --- 0.02148 0.02160 0.02167 0.02196 0.02206 Eigenvalues --- 0.02214 0.02216 0.02219 0.02247 0.02260 Eigenvalues --- 0.02273 0.02287 0.02296 0.02320 0.02469 Eigenvalues --- 0.02515 0.02556 0.02708 0.03488 0.03889 Eigenvalues --- 0.04954 0.05163 0.05304 0.05569 0.05611 Eigenvalues --- 0.05689 0.06027 0.06494 0.06562 0.07029 Eigenvalues --- 0.07726 0.08307 0.08393 0.09348 0.12350 Eigenvalues --- 0.14691 0.15198 0.15552 0.15937 0.15976 Eigenvalues --- 0.15991 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16028 0.16076 0.16151 0.16420 0.17141 Eigenvalues --- 0.17515 0.19504 0.20782 0.21963 0.22255 Eigenvalues --- 0.22801 0.23220 0.23280 0.23897 0.24013 Eigenvalues --- 0.24215 0.24717 0.24865 0.24984 0.25115 Eigenvalues --- 0.25318 0.25861 0.25947 0.26551 0.27347 Eigenvalues --- 0.28348 0.28931 0.29733 0.30518 0.31889 Eigenvalues --- 0.32516 0.32695 0.33747 0.34487 0.34517 Eigenvalues --- 0.34538 0.34615 0.34702 0.34866 0.35079 Eigenvalues --- 0.35447 0.35490 0.35545 0.35596 0.35660 Eigenvalues --- 0.35746 0.35787 0.36030 0.36065 0.36215 Eigenvalues --- 0.36397 0.40314 0.41334 0.41970 0.42643 Eigenvalues --- 0.43093 0.43500 0.44330 0.45889 0.46224 Eigenvalues --- 0.46543 0.46830 0.47474 0.47733 0.47911 Eigenvalues --- 0.47952 0.49126 0.49949 0.50177 0.51856 Eigenvalues --- 0.52438 0.53592 0.55054 0.56386 0.61199 Eigenvalues --- 0.64348 0.65399 1.28690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.70960995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92828398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 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0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 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0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.017374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700876 2.596252 2 9 0 -3.549674 -1.000742 1.766271 3 9 0 -6.991790 -0.957081 -1.399290 4 8 0 -0.814824 0.236773 -1.265391 5 7 0 -2.119578 2.019194 0.700772 6 7 0 1.555878 -1.052531 0.249818 7 7 0 -1.849184 2.725833 -0.421473 8 7 0 -3.659168 3.572175 0.623354 9 7 0 8.633507 0.989667 -1.670675 10 6 0 -1.514224 -0.222247 -0.134406 11 6 0 -0.878659 -1.580656 0.289016 12 6 0 -1.367555 0.817612 1.004270 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.818999 -2.561787 -0.886263 15 6 0 0.489606 -1.408119 0.897899 16 6 0 -3.943030 -0.806592 0.487181 17 6 0 -3.470917 -0.247090 -1.766973 18 6 0 2.659173 -0.984095 1.074750 19 6 0 -5.286094 -0.988991 0.207894 20 6 0 -4.810048 -0.419451 -2.100334 21 6 0 -3.204238 2.529792 1.300478 22 6 0 2.417777 -1.300074 2.383190 23 6 0 -5.695329 -0.787501 -1.100855 24 6 0 3.954254 -0.573954 0.498319 25 6 0 -2.799539 3.644631 -0.422025 26 6 0 5.152426 -0.726675 1.207248 27 6 0 3.990775 -0.017010 -0.785928 28 6 0 6.357910 -0.324147 0.655484 29 6 0 5.190850 0.387021 -1.349284 30 6 0 6.380032 0.235809 -0.627373 31 6 0 7.626269 0.652437 -1.204465 32 1 0 -1.530052 -1.997428 1.061949 33 1 0 -0.313458 1.081791 1.108055 34 1 0 -1.735770 0.429445 1.952769 35 1 0 -0.160516 -2.178907 -1.666707 36 1 0 -1.815206 -2.714694 -1.308027 37 1 0 -0.436359 -3.526941 -0.546323 38 1 0 -1.012990 1.183518 -1.365895 39 1 0 -2.758178 0.034117 -2.532324 40 1 0 -5.982967 -1.275845 0.984916 41 1 0 -5.163925 -0.272666 -3.113430 42 1 0 -3.613660 2.120703 2.212684 43 1 0 3.102708 -1.306875 3.218043 44 1 0 -2.867080 4.390572 -1.200680 45 1 0 5.152889 -1.174250 2.194813 46 1 0 3.064531 0.097288 -1.336281 47 1 0 7.280876 -0.447192 1.210430 48 1 0 5.210543 0.819897 -2.342978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599729 4.266360 6.292705 0.000000 5 N 5.073778 3.507203 6.083332 2.957229 0.000000 6 N 2.560109 5.326254 8.705820 3.094897 4.811219 7 N 5.960530 4.643840 6.400498 2.824450 1.353472 8 N 7.159354 4.714851 5.975920 4.773108 2.188169 9 N 9.347971 12.814220 15.748441 9.486941 11.059499 10 C 3.851016 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106913 6.372566 2.392343 3.829927 12 C 3.663070 2.940867 6.368568 2.407124 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855130 14 C 3.920843 4.114534 6.398564 2.824127 5.019519 15 C 1.745011 4.151604 7.839121 3.014471 4.311981 16 C 5.234332 1.352219 3.588364 3.734407 3.369817 17 C 6.251441 3.613587 3.610516 2.746004 3.612745 18 C 2.534319 6.247260 9.963066 4.362961 5.656506 19 C 6.542720 2.333202 2.343813 4.864703 4.395331 20 C 7.400209 4.108172 2.353828 4.133954 4.586046 21 C 5.943029 3.577843 5.813139 4.189382 1.340465 22 C 1.715535 6.006718 10.147155 5.111140 5.868190 23 C 7.497852 3.587439 1.341132 4.989543 4.889723 24 C 3.981576 7.622256 11.115916 5.148985 6.607331 25 C 7.097806 5.189492 6.301252 4.032847 2.089274 26 C 4.705541 8.724343 12.422927 6.530715 7.789631 27 C 4.968966 8.021211 11.039777 4.836121 6.610054 28 C 6.079533 9.992590 13.521731 7.446644 8.795516 29 C 6.287214 9.382395 12.256665 6.008139 7.765892 30 C 6.759385 10.288715 13.447100 7.223090 8.785659 31 C 8.190407 11.681609 14.707691 8.451541 10.023946 32 H 2.775224 2.359730 6.080346 3.304499 4.075689 33 H 3.334300 3.904265 7.419158 2.568787 2.075252 34 H 3.346356 2.317427 6.386275 3.352882 2.059637 35 H 4.388043 4.965864 6.944831 2.534696 5.202588 36 H 4.787519 3.923943 5.467592 3.116687 5.151466 37 H 3.827488 4.628446 7.092631 3.850434 5.928582 38 H 5.212853 4.584346 6.350538 0.972470 2.488775 39 H 6.458628 4.491694 4.493296 2.328694 3.847239 40 H 6.949120 2.570430 2.608404 5.836232 5.085646 41 H 8.353037 5.191087 2.597651 4.752838 5.391550 42 H 5.823237 3.153854 5.825021 4.845584 2.128019 43 H 2.452409 6.815831 11.105900 6.150697 6.683685 44 H 8.043798 6.191526 6.756483 4.633571 3.130130 45 H 4.439174 8.714836 12.667201 7.041136 8.082018 46 H 4.898316 7.387774 10.111640 3.882509 5.892223 47 H 6.780116 10.858922 14.518252 8.493400 9.731975 48 H 7.108273 9.845916 12.367099 6.148680 8.027042 6 7 8 9 10 6 N 0.000000 7 N 5.130410 0.000000 8 N 6.980268 2.254773 0.000000 9 N 7.612601 10.698672 12.768781 0.000000 10 C 3.203518 2.980902 4.424096 10.334665 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551492 2.430230 3.603360 10.354042 1.549000 13 C 4.652254 3.361870 4.203364 11.780544 1.536038 14 C 3.034564 5.407054 6.926109 10.128080 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509521 4.205695 4.390071 12.886123 2.574283 17 C 5.475842 3.643990 4.509534 12.167823 2.548439 18 C 1.379295 6.027232 7.802870 6.864821 4.411316 19 C 6.842396 5.099841 4.860426 14.184478 3.864204 20 C 6.815352 4.634447 4.967503 13.524030 3.842684 21 C 6.049432 2.199936 1.323639 12.301705 3.533944 22 C 2.314179 6.502386 7.985305 7.766083 4.791725 23 C 7.380688 5.253371 5.111323 14.449863 4.328415 24 C 2.458250 6.739028 8.670075 5.389328 5.516184 25 C 6.440835 1.321879 1.355371 11.803495 4.085034 26 C 3.736042 7.974653 9.821672 4.831790 6.818996 27 C 2.841442 6.462286 8.566794 4.832301 5.547217 28 C 4.873871 8.821485 10.748219 3.509339 7.912320 29 C 4.224033 7.476159 9.610376 3.509752 6.841429 30 C 5.069689 8.600152 10.652756 2.595174 7.922885 31 C 6.470819 9.731201 11.799445 1.160001 9.244388 32 H 3.327965 4.961006 5.978794 10.940197 2.140744 33 H 2.964173 2.720438 4.198895 9.368992 2.164732 34 H 3.991396 3.305040 3.917085 10.998413 2.197746 35 H 2.808523 5.334667 7.110547 9.347444 2.830015 36 H 4.068645 5.512392 6.830458 11.091862 2.771330 37 H 3.274989 6.411618 7.883660 10.194429 3.500353 38 H 3.769552 1.992457 4.082285 9.653257 1.934935 39 H 5.247113 3.539392 4.825758 11.464118 2.713513 40 H 7.577891 5.922797 5.388327 15.027509 4.725740 41 H 7.554825 5.217771 5.568721 13.929974 4.711417 42 H 6.375452 3.227746 2.152861 12.897784 3.925032 43 H 3.356744 7.350513 8.732726 7.730679 5.807873 44 H 7.161974 2.101102 2.150413 12.002106 4.923947 45 H 4.091004 8.431170 10.131653 5.633759 7.126147 46 H 2.472615 5.647186 7.818129 5.649925 4.744639 47 H 5.836507 9.802509 11.669813 3.492125 8.900167 48 H 4.856455 7.560722 9.749150 3.492492 7.154463 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870975 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837529 4.492081 17 C 3.567253 3.638339 1.394849 3.628517 4.912767 18 C 3.672808 4.411990 5.890262 4.293293 2.217677 19 C 4.447711 4.387822 2.448947 4.860638 5.831852 20 C 4.744809 4.797880 2.438521 4.689567 6.168728 21 C 4.829820 2.528380 3.456449 6.032858 5.414213 22 C 3.915454 4.551346 6.182100 4.770531 2.436309 23 C 5.075544 5.073220 2.792477 5.193527 6.529441 24 C 4.941083 5.523956 7.021229 5.352802 3.585983 25 C 5.612396 3.475188 4.082790 6.531284 6.171788 26 C 6.160066 6.703445 8.326689 6.588501 4.722494 27 C 5.226077 5.710789 7.009148 5.442415 4.126577 28 C 7.353982 7.817166 9.424487 7.674115 5.972499 29 C 6.587467 6.981211 8.277660 6.710301 5.511266 30 C 7.538429 7.938883 9.403982 7.727847 6.302862 31 C 8.919136 9.262542 10.705730 9.041850 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184321 2.624640 34 H 2.746493 1.088993 2.863170 4.224695 3.072734 35 H 2.167598 4.191680 3.541381 1.090545 2.755717 36 H 2.171107 4.245503 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424312 2.713550 3.780871 3.754883 39 H 3.755002 3.880102 2.130443 3.634370 4.939087 40 H 5.160538 5.068033 3.424298 5.641057 6.474510 41 H 5.625921 5.705838 3.422496 5.392470 7.024417 42 H 4.988065 2.864140 3.752885 6.272106 5.569385 43 H 4.950297 5.421945 7.181671 5.813770 3.495943 44 H 6.467502 4.458298 4.880761 7.254570 7.021125 45 H 6.338517 6.921062 8.607439 6.861614 4.845914 46 H 4.583212 5.063638 6.148118 4.728107 3.726667 47 H 8.289256 8.742860 10.415736 8.629926 6.866032 48 H 7.054674 7.380749 8.513484 7.064926 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796806 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512652 4.146257 6.839441 4.231985 4.779349 22 C 6.655692 7.280752 1.367527 8.011137 8.550961 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900717 7.769913 1.475711 9.254223 9.142749 25 C 4.684828 4.171945 7.311838 5.296245 4.834835 26 C 9.124264 9.134442 2.510006 10.489529 10.501684 27 C 8.074002 7.529424 2.484058 9.380444 8.907531 28 C 10.313605 10.123244 3.780473 11.671555 11.503343 29 C 9.392821 8.694985 3.763681 10.681038 10.061433 30 C 10.435250 9.928398 4.269682 11.759946 11.305613 31 C 11.783001 11.147785 5.704832 13.092677 12.514532 32 H 2.751529 3.851420 4.310060 3.981734 4.821661 33 H 4.138269 4.472277 3.620156 5.461277 5.724230 34 H 2.923651 4.159918 4.699418 4.202542 5.157466 35 H 4.563978 3.834152 4.110208 5.585837 4.990177 36 H 3.375094 3.006838 5.356553 4.162107 3.855511 37 H 4.556882 4.632057 4.321604 5.525393 5.585750 38 H 3.997445 2.872092 4.913255 5.045397 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413927 4.632979 7.091058 4.060347 5.146440 43 H 7.572999 8.317816 2.212377 8.918186 9.575195 44 H 5.569296 4.710967 8.037667 6.064273 5.265057 45 H 9.262123 9.535482 2.740314 10.628008 10.875575 46 H 7.297117 6.558671 2.673345 8.561391 7.928417 47 H 11.252925 11.158227 4.654763 12.618533 12.536043 48 H 9.718187 8.765728 4.630847 10.952553 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793367 8.844421 0.000000 24 C 7.843514 2.537864 9.783527 0.000000 25 C 2.091330 7.716199 5.337621 8.016059 0.000000 26 C 8.969231 3.031491 11.090754 1.400543 9.219359 27 C 7.912491 3.763494 9.721802 1.400290 7.723238 28 C 9.999783 4.411582 12.189339 2.421708 10.038481 29 C 9.060365 4.946473 10.952174 2.422041 8.678603 30 C 10.041773 5.207869 12.127889 2.794155 9.794221 31 C 11.273824 6.619061 13.399594 4.229327 10.874875 32 H 4.832755 4.221058 4.846769 5.693994 5.970478 33 H 3.238880 3.841731 6.110488 4.618077 3.884571 34 H 2.644493 4.519784 5.146230 5.958070 4.136263 35 H 6.343522 4.880738 5.735011 4.918795 6.513621 36 H 6.019829 5.791751 4.337320 6.413448 6.495762 37 H 6.910560 4.656938 5.955569 5.393411 7.551921 38 H 3.704533 5.656327 5.087186 5.589053 3.184293 39 H 4.595403 7.261739 3.369126 7.389945 4.182210 40 H 4.722689 8.516352 2.161401 9.973855 6.027004 41 H 5.583612 9.420754 2.144272 9.812069 5.308408 42 H 1.080324 6.936067 4.875503 8.214228 3.150689 43 H 7.627230 1.079887 9.814687 2.942652 8.520799 44 H 3.135597 8.553204 5.900965 8.606027 1.080414 45 H 9.184843 2.744478 11.344374 2.162215 9.659740 46 H 7.222675 4.025590 8.807577 2.146609 6.914248 47 H 10.899916 5.074693 13.184830 3.404348 11.001031 48 H 9.327757 5.884768 11.093450 3.405004 8.708076 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527959 8.391102 33 H 5.758149 4.829178 6.832908 6.067836 6.966363 34 H 7.024219 6.363419 8.231555 7.673553 8.518267 35 H 6.212563 4.762645 7.163978 5.943220 7.049102 36 H 7.669858 6.423355 8.738988 7.662059 8.736743 37 H 6.492381 5.654780 7.606860 6.901400 7.786401 38 H 6.948543 5.178349 7.790327 6.254783 7.490017 39 H 8.782987 6.971433 9.664033 8.044325 9.336831 40 H 11.151143 10.207648 12.381902 11.535502 12.558994 41 H 11.193815 9.449400 12.122708 10.524675 11.819560 42 H 9.271609 8.449197 10.384333 9.654671 10.559008 43 H 2.929380 4.299325 4.257793 5.300009 5.282797 44 H 9.813094 8.162657 10.524940 8.998930 10.153808 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280783 3.311166 0.000000 34 H 9.882592 2.593375 1.778220 0.000000 35 H 8.298446 3.058451 4.284255 4.731335 0.000000 36 H 10.024457 2.492503 4.744049 4.530421 1.775870 37 H 9.105291 2.474291 4.898212 4.856637 1.774414 38 H 8.657073 4.034873 2.572960 3.479162 3.481824 39 H 10.487244 4.307466 4.508507 4.617106 3.520598 40 H 13.918440 4.511659 6.141412 4.677974 6.461235 41 H 12.964916 5.797726 6.571341 6.157239 5.546248 42 H 11.839288 4.756534 3.631925 2.540547 6.742441 43 H 6.622694 5.156362 4.672041 5.294015 5.938842 44 H 11.139302 6.907508 4.774858 5.187931 7.120443 45 H 4.583611 6.828082 6.012630 7.077008 6.644768 46 H 4.597285 5.590128 4.284254 5.828470 3.961208 47 H 2.675854 8.947499 7.747398 9.089525 8.164011 48 H 2.675816 8.060178 6.518651 8.176623 6.188574 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815873 0.000000 39 H 3.153420 4.692140 2.393191 0.000000 40 H 4.969719 6.178753 6.022911 4.948357 0.000000 41 H 4.520719 6.287307 4.733352 2.493877 4.298097 42 H 6.245871 7.042957 4.521949 5.253645 4.319441 43 H 6.830310 5.623534 6.644811 8.319553 9.356138 44 H 7.183506 8.308044 3.708118 4.556735 6.825970 45 H 7.949667 6.654973 7.500385 9.294674 11.201851 46 H 5.632039 5.100519 4.219828 5.944615 9.440904 47 H 9.706848 8.492747 8.836565 10.724853 13.291616 48 H 7.932566 7.349182 6.310251 8.009608 11.864303 41 42 43 44 45 41 H 0.000000 42 H 6.041442 0.000000 43 H 10.463956 7.607144 0.000000 44 H 5.538944 4.166622 9.360789 0.000000 45 H 11.637309 9.365331 2.295175 10.335208 0.000000 46 H 8.426305 7.828639 4.766025 7.323570 4.294959 47 H 13.175709 11.237861 4.714515 11.497757 2.454782 48 H 10.460253 10.015623 6.315939 8.905198 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973402386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8552243911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2583 167. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000003566 -0.000002372 2 9 0.000000391 -0.000002276 -0.000000371 3 9 -0.000000406 0.000002031 0.000000454 4 8 -0.000000354 0.000001764 0.000000572 5 7 0.000000009 -0.000000894 0.000003273 6 7 -0.000000031 -0.000000510 -0.000001574 7 7 0.000000200 0.000000605 0.000004055 8 7 0.000000272 -0.000000886 0.000005733 9 7 -0.000000431 0.000001917 -0.000000554 10 6 -0.000000041 0.000000143 0.000000275 11 6 0.000000035 -0.000000347 -0.000001766 12 6 0.000000265 -0.000001367 0.000001409 13 6 -0.000000137 0.000000694 0.000000220 14 6 -0.000000275 0.000001137 -0.000003123 15 6 0.000000240 -0.000001161 -0.000001875 16 6 0.000000221 -0.000000538 -0.000000005 17 6 -0.000000443 0.000002447 0.000000566 18 6 0.000000262 -0.000001460 -0.000001771 19 6 -0.000000111 -0.000000159 -0.000000068 20 6 -0.000000466 0.000002889 0.000000677 21 6 0.000000438 -0.000001598 0.000004303 22 6 0.000000557 -0.000003293 -0.000002155 23 6 -0.000000166 0.000001574 0.000000506 24 6 0.000000113 -0.000000852 -0.000001578 25 6 -0.000000009 0.000000514 0.000005702 26 6 0.000000290 -0.000001764 -0.000002081 27 6 -0.000000207 0.000000910 -0.000000860 28 6 0.000000060 -0.000001110 -0.000001778 29 6 -0.000000241 0.000001576 -0.000000516 30 6 -0.000000111 0.000000649 -0.000001112 31 6 -0.000000161 0.000001386 -0.000000827 32 1 0.000000208 -0.000001429 -0.000002153 33 1 0.000000291 -0.000001468 0.000001621 34 1 0.000000452 -0.000002575 0.000001093 35 1 -0.000000454 0.000002183 -0.000002711 36 1 -0.000000380 0.000001752 -0.000003067 37 1 -0.000000216 0.000000699 -0.000004478 38 1 -0.000000221 0.000001840 0.000001926 39 1 -0.000000570 0.000003410 0.000000819 40 1 0.000000230 -0.000001177 -0.000000164 41 1 -0.000000736 0.000004258 0.000000968 42 1 0.000000544 -0.000002840 0.000003783 43 1 0.000000731 -0.000004398 -0.000002348 44 1 -0.000000148 0.000001638 0.000006622 45 1 0.000000483 -0.000003069 -0.000002611 46 1 -0.000000298 0.000001629 -0.000000478 47 1 0.000000288 -0.000001826 -0.000002151 48 1 -0.000000518 0.000002917 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000039 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= -5.91D-12 DEPred=-2.02D-11 R= 2.93D-01 Trust test= 2.93D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00190 0.00313 0.00352 0.00531 0.00589 Eigenvalues --- 0.00741 0.00918 0.01210 0.01475 0.01540 Eigenvalues --- 0.01695 0.01856 0.01931 0.02084 0.02102 Eigenvalues --- 0.02148 0.02161 0.02166 0.02197 0.02207 Eigenvalues --- 0.02214 0.02216 0.02219 0.02247 0.02260 Eigenvalues --- 0.02273 0.02287 0.02297 0.02321 0.02471 Eigenvalues --- 0.02515 0.02558 0.02712 0.03411 0.03893 Eigenvalues --- 0.04955 0.05177 0.05298 0.05562 0.05611 Eigenvalues --- 0.05689 0.06014 0.06484 0.06550 0.07051 Eigenvalues --- 0.07722 0.08334 0.08426 0.09344 0.12358 Eigenvalues --- 0.14646 0.15307 0.15567 0.15941 0.15981 Eigenvalues --- 0.15991 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16028 0.16075 0.16152 0.16431 0.17141 Eigenvalues --- 0.17529 0.19530 0.20818 0.21968 0.22247 Eigenvalues --- 0.22797 0.23163 0.23271 0.23883 0.24053 Eigenvalues --- 0.24199 0.24721 0.24878 0.24994 0.25139 Eigenvalues --- 0.25309 0.25855 0.25954 0.26566 0.27322 Eigenvalues --- 0.28369 0.28945 0.29761 0.30698 0.31928 Eigenvalues --- 0.32522 0.32762 0.33716 0.34516 0.34518 Eigenvalues --- 0.34566 0.34641 0.34754 0.34884 0.35081 Eigenvalues --- 0.35455 0.35490 0.35548 0.35597 0.35656 Eigenvalues --- 0.35740 0.35793 0.36032 0.36067 0.36224 Eigenvalues --- 0.36404 0.40288 0.41530 0.41970 0.42638 Eigenvalues --- 0.43116 0.43512 0.44297 0.45860 0.46336 Eigenvalues --- 0.46538 0.46834 0.47487 0.47732 0.47911 Eigenvalues --- 0.47956 0.49100 0.49974 0.50069 0.51939 Eigenvalues --- 0.52436 0.53588 0.55037 0.56393 0.61269 Eigenvalues --- 0.64503 0.65375 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.87580299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89782630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 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1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.821294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700870 2.596249 2 9 0 -3.549677 -1.000761 1.766262 3 9 0 -6.991786 -0.957073 -1.399307 4 8 0 -0.814822 0.236793 -1.265380 5 7 0 -2.119589 2.019190 0.700795 6 7 0 1.555882 -1.052531 0.249814 7 7 0 -1.849194 2.725840 -0.421443 8 7 0 -3.659189 3.572161 0.623385 9 7 0 8.633515 0.989637 -1.670691 10 6 0 -1.514224 -0.222240 -0.134402 11 6 0 -0.878656 -1.580652 0.289009 12 6 0 -1.367562 0.817608 1.004284 13 6 0 -2.998774 -0.433034 -0.467703 14 6 0 -0.818994 -2.561773 -0.886278 15 6 0 0.489609 -1.408117 0.897894 16 6 0 -3.943031 -0.806598 0.487173 17 6 0 -3.470913 -0.247071 -1.766974 18 6 0 2.659175 -0.984092 1.074748 19 6 0 -5.286094 -0.988998 0.207881 20 6 0 -4.810043 -0.419431 -2.100340 21 6 0 -3.204255 2.529776 1.300501 22 6 0 2.417776 -1.300067 2.383189 23 6 0 -5.695325 -0.787494 -1.100867 24 6 0 3.954258 -0.573956 0.498316 25 6 0 -2.799556 3.644631 -0.421991 26 6 0 5.152421 -0.726607 1.207275 27 6 0 3.990790 -0.017089 -0.785965 28 6 0 6.357906 -0.324086 0.655508 29 6 0 5.190867 0.386933 -1.349324 30 6 0 6.380039 0.235791 -0.627383 31 6 0 7.626277 0.652412 -1.204478 32 1 0 -1.530049 -1.997431 1.061938 33 1 0 -0.313466 1.081791 1.108073 34 1 0 -1.735776 0.429431 1.952779 35 1 0 -0.160510 -2.178885 -1.666718 36 1 0 -1.815199 -2.714678 -1.308044 37 1 0 -0.436352 -3.526929 -0.546345 38 1 0 -1.012990 1.183538 -1.365876 39 1 0 -2.758174 0.034146 -2.532320 40 1 0 -5.982968 -1.275861 0.984897 41 1 0 -5.163919 -0.272635 -3.113435 42 1 0 -3.613678 2.120677 2.212703 43 1 0 3.102705 -1.306869 3.218043 44 1 0 -2.867099 4.390578 -1.200640 45 1 0 5.152877 -1.174119 2.194869 46 1 0 3.064554 0.097155 -1.336341 47 1 0 7.280865 -0.447076 1.210479 48 1 0 5.210567 0.819750 -2.343044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599722 4.266360 6.292705 0.000000 5 N 5.073766 3.507203 6.083328 2.957229 0.000000 6 N 2.560109 5.326258 8.705822 3.094900 4.811230 7 N 5.960518 4.643840 6.400493 2.824449 1.353472 8 N 7.159342 4.714846 5.975905 4.773106 2.188169 9 N 9.347974 12.814231 15.748440 9.486945 11.059529 10 C 3.851011 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106912 6.372568 2.392343 3.829927 12 C 3.663059 2.940868 6.368567 2.407124 1.449637 13 C 5.014880 2.369897 4.133600 2.419629 2.855128 14 C 3.920849 4.114530 6.398565 2.824129 5.019519 15 C 1.745011 4.151606 7.839123 3.014469 4.311982 16 C 5.234332 1.352219 3.588364 3.734407 3.369815 17 C 6.251439 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247265 9.963068 4.362960 5.656512 19 C 6.542721 2.333202 2.343813 4.864703 4.395328 20 C 7.400209 4.108172 2.353828 4.133955 4.586042 21 C 5.943018 3.577840 5.813129 4.189380 1.340465 22 C 1.715535 6.006720 10.147156 5.111133 5.868185 23 C 7.497853 3.587439 1.341131 4.989543 4.889719 24 C 3.981577 7.622263 11.115918 5.148986 6.607345 25 C 7.097793 5.189489 6.301239 4.032845 2.089274 26 C 4.705540 8.724342 12.422928 6.530708 7.789611 27 C 4.968969 8.021229 11.039780 4.836135 6.610115 28 C 6.079533 9.992591 13.521731 7.446639 8.795505 29 C 6.287217 9.382413 12.256667 6.008152 7.765952 30 C 6.759387 10.288725 13.447100 7.223093 8.785684 31 C 8.190409 11.681619 14.707691 8.451545 10.023974 32 H 2.775225 2.359730 6.080350 3.304500 4.075687 33 H 3.334287 3.904267 7.419156 2.568786 2.075252 34 H 3.346345 2.317429 6.386275 3.352882 2.059637 35 H 4.388047 4.965861 6.944830 2.534699 5.202590 36 H 4.787524 3.923937 5.467591 3.116690 5.151465 37 H 3.827498 4.628442 7.092632 3.850436 5.928582 38 H 5.212843 4.584346 6.350538 0.972470 2.488775 39 H 6.458626 4.491695 4.493296 2.328694 3.847236 40 H 6.949122 2.570431 2.608404 5.836232 5.085644 41 H 8.353037 5.191088 2.597651 4.752838 5.391546 42 H 5.823226 3.153851 5.825012 4.845583 2.128019 43 H 2.452408 6.815832 11.105901 6.150691 6.683678 44 H 8.043786 6.191523 6.756469 4.633569 3.130130 45 H 4.439173 8.714827 12.667204 7.041125 8.081970 46 H 4.898321 7.387802 10.111643 3.882536 5.892323 47 H 6.780115 10.858918 14.518252 8.493392 9.731946 48 H 7.108277 9.845940 12.367100 6.148700 8.027129 6 7 8 9 10 6 N 0.000000 7 N 5.130421 0.000000 8 N 6.980279 2.254774 0.000000 9 N 7.612600 10.698702 12.768821 0.000000 10 C 3.203522 2.980902 4.424093 10.334672 0.000000 11 C 2.491470 4.471304 5.864696 10.046303 1.558367 12 C 3.551502 2.430230 3.603360 10.354064 1.549000 13 C 4.652257 3.361868 4.203357 11.780549 1.536038 14 C 3.034559 5.407054 6.926105 10.128067 2.553836 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509525 4.205693 4.390063 12.886130 2.574283 17 C 5.475844 3.643985 4.509523 12.167823 2.548439 18 C 1.379295 6.027237 7.802878 6.864822 4.411318 19 C 6.842399 5.099838 4.860415 14.184482 3.864204 20 C 6.815354 4.634442 4.967489 13.524028 3.842684 21 C 6.049444 2.199937 1.323639 12.301740 3.533942 22 C 2.314179 6.502378 7.985300 7.766086 4.791722 23 C 7.380691 5.253366 5.111310 14.449864 4.328415 24 C 2.458250 6.739041 8.670092 5.389329 5.516188 25 C 6.440846 1.321879 1.355371 11.803532 4.085031 26 C 3.736047 7.974631 9.821650 4.831790 6.818991 27 C 2.841435 6.462349 8.566864 4.832301 5.547234 28 C 4.873875 8.821472 10.748208 3.509340 7.912317 29 C 4.224028 7.476223 9.610450 3.509752 6.841445 30 C 5.069689 8.600177 10.652788 2.595174 7.922892 31 C 6.470819 9.731229 11.799482 1.160002 9.244395 32 H 3.327965 4.961005 5.978790 10.940195 2.140744 33 H 2.964187 2.720437 4.198896 9.369018 2.164732 34 H 3.991405 3.305040 3.917085 10.998435 2.197746 35 H 2.808518 5.334669 7.110546 9.347429 2.830016 36 H 4.068642 5.512391 6.830451 11.091848 2.771330 37 H 3.274983 6.411618 7.883656 10.194411 3.500354 38 H 3.769558 1.992457 4.082284 9.653268 1.934936 39 H 5.247115 3.539388 4.825749 11.464115 2.713514 40 H 7.577894 5.922794 5.388317 15.027515 4.725740 41 H 7.554827 5.217765 5.568707 13.929969 4.711417 42 H 6.375463 3.227746 2.152861 12.897819 3.925030 43 H 3.356744 7.350504 8.732720 7.730686 5.807869 44 H 7.161984 2.101102 2.150413 12.002145 4.923944 45 H 4.091014 8.431120 10.131597 5.633758 7.126136 46 H 2.472601 5.647295 7.818242 5.649925 4.744668 47 H 5.836513 9.802476 11.669778 3.492126 8.900160 48 H 4.856447 7.560818 9.749259 3.492491 7.154485 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837527 4.492083 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411995 5.890264 4.293292 2.217677 19 C 4.447712 4.387821 2.448947 4.860637 5.831854 20 C 4.744811 4.797878 2.438521 4.689569 6.168729 21 C 4.829818 2.528380 3.456445 6.032855 5.414214 22 C 3.915454 4.551342 6.182099 4.770534 2.436309 23 C 5.075545 5.073219 2.792477 5.193527 6.529443 24 C 4.941083 5.523968 7.021232 5.352798 3.585984 25 C 5.612394 3.475187 4.082784 6.531282 6.171788 26 C 6.160073 6.703431 8.326687 6.588519 4.722498 27 C 5.226070 5.710836 7.009159 5.442380 4.126574 28 C 7.353986 7.817159 9.424486 7.674128 5.972503 29 C 6.587460 6.981256 8.277670 6.710268 5.511263 30 C 7.538428 7.938903 9.403987 7.727837 6.302863 31 C 8.919135 9.262563 10.705734 9.041838 7.719960 32 H 1.093361 2.820314 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624642 34 H 2.746493 1.088993 2.863170 4.224694 3.072736 35 H 2.167598 4.191682 3.541380 1.090545 2.755716 36 H 2.171107 4.245502 2.704242 1.092562 3.447522 37 H 2.163664 4.706018 4.018007 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780874 3.754881 39 H 3.755004 3.880101 2.130443 3.634373 4.939087 40 H 5.160538 5.068033 3.424298 5.641054 6.474512 41 H 5.625923 5.705837 3.422496 5.392472 7.024419 42 H 4.988063 2.864140 3.752881 6.272103 5.569386 43 H 4.950296 5.421939 7.181668 5.813773 3.495943 44 H 6.467499 4.458298 4.880754 7.254567 7.021125 45 H 6.338531 6.921026 8.607434 6.861654 4.845923 46 H 4.583198 5.063717 6.148136 4.728043 3.726659 47 H 8.289263 8.742839 10.415732 8.629950 6.866037 48 H 7.054663 7.380813 8.513498 7.064875 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796806 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512646 4.146250 6.839448 4.231978 4.779341 22 C 6.655693 7.280750 1.367527 8.011138 8.550960 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769913 1.475711 9.254226 9.142749 25 C 4.684822 4.171936 7.311843 5.296236 4.834823 26 C 9.124263 9.134441 2.510007 10.489529 10.501684 27 C 8.074015 7.529428 2.484058 9.380454 8.907532 28 C 10.313605 10.123243 3.780474 11.671556 11.503342 29 C 9.392833 8.694988 3.763681 10.681047 10.061434 30 C 10.435257 9.928398 4.269683 11.759951 11.305613 31 C 11.783008 11.147785 5.704833 13.092681 12.514531 32 H 2.751531 3.851424 4.310060 3.981737 4.821665 33 H 4.138269 4.472275 3.620163 5.461276 5.724228 34 H 2.923652 4.159919 4.699424 4.202543 5.157467 35 H 4.563976 3.834153 4.110206 5.585836 4.990177 36 H 3.375091 3.006840 5.356552 4.162104 3.855513 37 H 4.556880 4.632059 4.321603 5.525392 5.585752 38 H 3.997445 2.872091 4.913254 5.045397 4.186474 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647534 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413922 4.632973 7.091066 4.060340 5.146433 43 H 7.572999 8.317814 2.212378 8.918187 9.575194 44 H 5.569289 4.710957 8.037673 6.064264 5.265043 45 H 9.262119 9.535480 2.740316 10.628006 10.875577 46 H 7.297137 6.558678 2.673346 8.561405 7.928419 47 H 11.252922 11.158224 4.654763 12.618531 12.536042 48 H 9.718204 8.765733 4.630848 10.952565 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888188 0.000000 23 C 4.793358 8.844421 0.000000 24 C 7.843529 2.537865 9.783529 0.000000 25 C 2.091330 7.716193 5.337610 8.016074 0.000000 26 C 8.969211 3.031487 11.090754 1.400543 9.219337 27 C 7.912555 3.763501 9.721806 1.400290 7.723307 28 C 9.999773 4.411581 12.189339 2.421708 10.038468 29 C 9.060431 4.946479 10.952177 2.422041 8.678675 30 C 10.041803 5.207872 12.127891 2.794155 9.794251 31 C 11.273857 6.619064 13.399596 4.229328 10.874910 32 H 4.832751 4.221059 4.846773 5.693994 5.970474 33 H 3.238881 3.841725 6.110487 4.618092 3.884571 34 H 2.644493 4.519780 5.146231 5.958082 4.136263 35 H 6.343521 4.880740 5.735010 4.918789 6.513621 36 H 6.019824 5.791753 4.337319 6.413444 6.495757 37 H 6.910557 4.656944 5.955569 5.393405 7.551919 38 H 3.704533 5.656318 5.087186 5.589056 3.184292 39 H 4.595398 7.261736 3.369126 7.389944 4.182201 40 H 4.722682 8.516355 2.161401 9.973860 6.026997 41 H 5.583603 9.420753 2.144272 9.812068 5.308395 42 H 1.080324 6.936064 4.875495 8.214244 3.150689 43 H 7.627224 1.079887 9.814687 2.942655 8.520791 44 H 3.135597 8.553197 5.900953 8.606042 1.080414 45 H 9.184791 2.744469 11.344376 2.162216 9.659685 46 H 7.222779 4.025600 8.807584 2.146609 6.914362 47 H 10.899884 5.074690 13.184829 3.404349 11.000996 48 H 9.327853 5.884776 11.093454 3.405005 8.708185 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527953 8.391101 33 H 5.758131 4.829238 6.832899 6.067892 6.966386 34 H 7.024206 6.363463 8.231549 7.673596 8.518286 35 H 6.212583 4.762603 7.163991 5.943181 7.049090 36 H 7.669875 6.423322 8.739000 7.662027 8.736733 37 H 6.492408 5.654731 7.606878 6.901354 7.786387 38 H 6.948529 5.178380 7.790317 6.254814 7.490026 39 H 8.782985 6.971434 9.664031 8.044326 9.336829 40 H 11.151144 10.207659 12.381904 11.535513 12.559000 41 H 11.193815 9.449398 12.122707 10.524671 11.819557 42 H 9.271591 8.449259 10.384325 9.654735 10.559037 43 H 2.929373 4.299337 4.257790 5.300021 5.282804 44 H 9.813070 8.162728 10.524926 8.999005 10.153839 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280808 3.311165 0.000000 34 H 9.882613 2.593373 1.778220 0.000000 35 H 8.298432 3.058451 4.284259 4.731336 0.000000 36 H 10.024445 2.492503 4.744049 4.530420 1.775871 37 H 9.105274 2.474290 4.898214 4.856636 1.774414 38 H 8.657083 4.034873 2.572958 3.479162 3.481827 39 H 10.487242 4.307469 4.508505 4.617106 3.520601 40 H 13.918446 4.511661 6.141412 4.677975 6.461233 41 H 12.964912 5.797731 6.571339 6.157239 5.546249 42 H 11.839320 4.756530 3.631926 2.540548 6.742440 43 H 6.622701 5.156362 4.672033 5.294009 5.938844 44 H 11.139338 6.907505 4.774858 5.187931 7.120443 45 H 4.583610 6.828095 6.012584 7.076972 6.644810 46 H 4.597284 5.590117 4.284354 5.828541 3.961130 47 H 2.675855 8.947506 7.747373 9.089504 8.164036 48 H 2.675816 8.060169 6.518729 8.176683 6.188514 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980323 4.815875 0.000000 39 H 3.153424 4.692144 2.393190 0.000000 40 H 4.969715 6.178751 6.022911 4.948357 0.000000 41 H 4.520723 6.287311 4.733351 2.493877 4.298097 42 H 6.245865 7.042953 4.521949 5.253640 4.319434 43 H 6.830313 5.623540 6.644802 8.319549 9.356140 44 H 7.183501 8.308042 3.708116 4.556724 6.825961 45 H 7.949706 6.655032 7.500358 9.294673 11.201849 46 H 5.631980 5.100433 4.219889 5.944618 9.440920 47 H 9.706872 8.492782 8.836546 10.724850 13.291615 48 H 7.932515 7.349111 6.310299 8.009608 11.864317 41 42 43 44 45 41 H 0.000000 42 H 6.041435 0.000000 43 H 10.463954 7.607140 0.000000 44 H 5.538928 4.166622 9.360781 0.000000 45 H 11.637313 9.365281 2.295150 10.335152 0.000000 46 H 8.426302 7.828737 4.766041 7.323687 4.294960 47 H 13.175709 11.237831 4.714507 11.497720 2.454780 48 H 10.460247 10.015715 6.315954 8.905313 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971861044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550702501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3389 2641. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 -0.000003401 -0.000002331 2 9 0.000000384 -0.000002295 -0.000000352 3 9 -0.000000435 0.000002017 0.000000438 4 8 -0.000000300 0.000001642 0.000000587 5 7 0.000000155 -0.000000858 0.000003420 6 7 0.000000001 -0.000000381 -0.000001552 7 7 -0.000000166 0.000000499 0.000004137 8 7 0.000000358 -0.000000724 0.000005611 9 7 -0.000000421 0.000001915 -0.000000550 10 6 -0.000000014 0.000000137 0.000000250 11 6 0.000000047 -0.000000389 -0.000001795 12 6 0.000000335 -0.000001347 0.000001464 13 6 -0.000000133 0.000000644 0.000000292 14 6 -0.000000294 0.000001192 -0.000003070 15 6 0.000000208 -0.000001294 -0.000001910 16 6 0.000000268 -0.000000531 -0.000000057 17 6 -0.000000441 0.000002440 0.000000553 18 6 0.000000303 -0.000001482 -0.000001740 19 6 -0.000000166 -0.000000161 -0.000000107 20 6 -0.000000467 0.000002891 0.000000666 21 6 0.000000450 -0.000001772 0.000004169 22 6 0.000000550 -0.000003336 -0.000002248 23 6 -0.000000126 0.000001584 0.000000570 24 6 0.000000096 -0.000000836 -0.000001606 25 6 0.000000032 0.000000741 0.000005668 26 6 0.000000233 -0.000001722 -0.000002115 27 6 -0.000000158 0.000000870 -0.000000786 28 6 0.000000113 -0.000001070 -0.000001894 29 6 -0.000000289 0.000001596 -0.000000527 30 6 -0.000000158 0.000000584 -0.000000984 31 6 -0.000000137 0.000001401 -0.000000866 32 1 0.000000197 -0.000001428 -0.000002154 33 1 0.000000318 -0.000001493 0.000001646 34 1 0.000000447 -0.000002570 0.000001096 35 1 -0.000000445 0.000002187 -0.000002743 36 1 -0.000000397 0.000001745 -0.000003086 37 1 -0.000000205 0.000000697 -0.000004487 38 1 -0.000000261 0.000001829 0.000001935 39 1 -0.000000574 0.000003405 0.000000814 40 1 0.000000238 -0.000001166 -0.000000159 41 1 -0.000000722 0.000004246 0.000000976 42 1 0.000000552 -0.000002872 0.000003803 43 1 0.000000736 -0.000004402 -0.000002353 44 1 -0.000000168 0.000001644 0.000006637 45 1 0.000000492 -0.000003158 -0.000002615 46 1 -0.000000305 0.000001694 -0.000000462 47 1 0.000000281 -0.000001881 -0.000002187 48 1 -0.000000516 0.000002973 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000043 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= 3.14D-11 DEPred=-1.82D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00194 0.00315 0.00363 0.00508 0.00589 Eigenvalues --- 0.00741 0.00924 0.01190 0.01478 0.01540 Eigenvalues --- 0.01689 0.01853 0.01933 0.02087 0.02102 Eigenvalues --- 0.02147 0.02160 0.02167 0.02196 0.02206 Eigenvalues --- 0.02214 0.02216 0.02219 0.02247 0.02260 Eigenvalues --- 0.02273 0.02287 0.02298 0.02320 0.02469 Eigenvalues --- 0.02515 0.02559 0.02710 0.03519 0.03889 Eigenvalues --- 0.04954 0.05161 0.05302 0.05569 0.05611 Eigenvalues --- 0.05688 0.06030 0.06497 0.06563 0.07024 Eigenvalues --- 0.07723 0.08300 0.08395 0.09345 0.12346 Eigenvalues --- 0.14682 0.15188 0.15544 0.15926 0.15977 Eigenvalues --- 0.15990 0.16000 0.16002 0.16006 0.16006 Eigenvalues --- 0.16028 0.16077 0.16151 0.16421 0.17136 Eigenvalues --- 0.17515 0.19492 0.20816 0.21963 0.22254 Eigenvalues --- 0.22798 0.23225 0.23286 0.23895 0.24013 Eigenvalues --- 0.24219 0.24722 0.24868 0.24990 0.25122 Eigenvalues --- 0.25317 0.25864 0.25961 0.26551 0.27361 Eigenvalues --- 0.28360 0.28932 0.29747 0.30475 0.31896 Eigenvalues --- 0.32510 0.32674 0.33745 0.34496 0.34517 Eigenvalues --- 0.34541 0.34622 0.34707 0.34864 0.35089 Eigenvalues --- 0.35446 0.35490 0.35543 0.35595 0.35660 Eigenvalues --- 0.35745 0.35788 0.36032 0.36064 0.36223 Eigenvalues --- 0.36395 0.40315 0.41358 0.41968 0.42638 Eigenvalues --- 0.43083 0.43501 0.44330 0.45886 0.46185 Eigenvalues --- 0.46547 0.46830 0.47481 0.47739 0.47918 Eigenvalues --- 0.47951 0.49130 0.49969 0.50182 0.51870 Eigenvalues --- 0.52429 0.53586 0.55065 0.56385 0.61198 Eigenvalues --- 0.64308 0.65433 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.23107224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94194755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 -0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 -0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02788 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0.00000 -0.00000 -0.00000 1.20371 D48 -3.07179 -0.00000 0.00000 0.00000 0.00000 -3.07179 D49 0.06330 -0.00000 0.00000 0.00000 0.00000 0.06330 D50 1.14851 0.00000 0.00000 0.00000 0.00000 1.14851 D51 -1.99959 0.00000 0.00000 0.00000 0.00000 -1.99959 D52 -0.97019 -0.00000 0.00000 0.00000 0.00000 -0.97019 D53 2.16489 -0.00000 0.00000 0.00000 0.00000 2.16490 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98383 0.00000 0.00000 -0.00000 -0.00000 -0.98383 D56 -3.07148 0.00000 0.00000 -0.00000 -0.00000 -3.07148 D57 -1.07260 -0.00000 0.00000 -0.00000 -0.00000 -1.07260 D58 3.10819 -0.00000 0.00000 -0.00000 -0.00000 3.10819 D59 1.02054 -0.00000 0.00000 -0.00000 -0.00000 1.02054 D60 -3.12418 0.00000 0.00000 -0.00000 -0.00000 -3.12418 D61 1.05661 0.00000 0.00000 -0.00000 -0.00000 1.05661 D62 -1.03104 0.00000 0.00000 -0.00000 -0.00000 -1.03104 D63 1.92993 0.00000 0.00000 0.00001 0.00001 1.92994 D64 -1.22241 0.00000 0.00000 0.00001 0.00001 -1.22240 D65 -2.17096 0.00000 0.00000 0.00001 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-0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12335 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92629 0.00000 0.00000 0.00007 0.00007 -2.92622 D90 0.21692 0.00000 0.00000 0.00007 0.00007 0.21699 D91 0.22995 0.00000 0.00000 0.00007 0.00007 0.23002 D92 -2.91002 0.00000 0.00000 0.00007 0.00007 -2.90995 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00001 0.00001 0.02399 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00001 0.00001 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.405658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700880 2.596252 2 9 0 -3.549673 -1.000737 1.766273 3 9 0 -6.991791 -0.957081 -1.399287 4 8 0 -0.814824 0.236770 -1.265393 5 7 0 -2.119575 2.019194 0.700769 6 7 0 1.555878 -1.052531 0.249818 7 7 0 -1.849182 2.725832 -0.421478 8 7 0 -3.659165 3.572176 0.623350 9 7 0 8.633505 0.989674 -1.670671 10 6 0 -1.514223 -0.222248 -0.134407 11 6 0 -0.878659 -1.580657 0.289016 12 6 0 -1.367553 0.817612 1.004268 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819001 -2.561789 -0.886262 15 6 0 0.489606 -1.408121 0.897899 16 6 0 -3.943030 -0.806590 0.487183 17 6 0 -3.470917 -0.247093 -1.766973 18 6 0 2.659172 -0.984097 1.074750 19 6 0 -5.286094 -0.988989 0.207897 20 6 0 -4.810049 -0.419454 -2.100333 21 6 0 -3.204235 2.529794 1.300474 22 6 0 2.417776 -1.300078 2.383190 23 6 0 -5.695329 -0.787501 -1.100852 24 6 0 3.954253 -0.573954 0.498320 25 6 0 -2.799536 3.644630 -0.422030 26 6 0 5.152426 -0.726683 1.207245 27 6 0 3.990773 -0.017000 -0.785923 28 6 0 6.357910 -0.324153 0.655482 29 6 0 5.190847 0.387032 -1.349279 30 6 0 6.380031 0.235812 -0.627371 31 6 0 7.626268 0.652442 -1.204462 32 1 0 -1.530053 -1.997428 1.061950 33 1 0 -0.313456 1.081791 1.108051 34 1 0 -1.735767 0.429447 1.952768 35 1 0 -0.160517 -2.178910 -1.666705 36 1 0 -1.815207 -2.714696 -1.308026 37 1 0 -0.436361 -3.526943 -0.546320 38 1 0 -1.012990 1.183515 -1.365899 39 1 0 -2.758179 0.034112 -2.532325 40 1 0 -5.982967 -1.275840 0.984919 41 1 0 -5.163927 -0.272671 -3.113429 42 1 0 -3.613656 2.120706 2.212681 43 1 0 3.102708 -1.306878 3.218042 44 1 0 -2.867078 4.390569 -1.200687 45 1 0 5.152890 -1.174267 2.194806 46 1 0 3.064527 0.097304 -1.336273 47 1 0 7.280877 -0.447205 1.210425 48 1 0 5.210539 0.819917 -2.342969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599731 4.266360 6.292705 0.000000 5 N 5.073781 3.507202 6.083333 2.957229 0.000000 6 N 2.560109 5.326253 8.705820 3.094897 4.811216 7 N 5.960534 4.643839 6.400499 2.824450 1.353472 8 N 7.159356 4.714849 5.975920 4.773108 2.188169 9 N 9.347971 12.814217 15.748441 9.486940 11.059492 10 C 3.851018 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106913 6.372566 2.392343 3.829927 12 C 3.663072 2.940866 6.368568 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419628 2.855130 14 C 3.920842 4.114535 6.398564 2.824127 5.019519 15 C 1.745011 4.151604 7.839120 3.014471 4.311980 16 C 5.234333 1.352219 3.588364 3.734407 3.369816 17 C 6.251441 3.613587 3.610516 2.746004 3.612746 18 C 2.534318 6.247259 9.963066 4.362962 5.656504 19 C 6.542720 2.333202 2.343813 4.864703 4.395331 20 C 7.400209 4.108172 2.353828 4.133954 4.586047 21 C 5.943031 3.577841 5.813139 4.189382 1.340465 22 C 1.715535 6.006717 10.147154 5.111141 5.868191 23 C 7.497852 3.587439 1.341132 4.989543 4.889724 24 C 3.981576 7.622254 11.115915 5.148985 6.607328 25 C 7.097809 5.189491 6.301251 4.032847 2.089274 26 C 4.705541 8.724343 12.422926 6.530716 7.789632 27 C 4.968965 8.021208 11.039777 4.836119 6.610044 28 C 6.079533 9.992589 13.521730 7.446644 8.795515 29 C 6.287213 9.382392 12.256664 6.008136 7.765882 30 C 6.759384 10.288713 13.447099 7.223088 8.785653 31 C 8.190407 11.681606 14.707691 8.451539 10.023939 32 H 2.775224 2.359731 6.080344 3.304499 4.075689 33 H 3.334303 3.904265 7.419158 2.568787 2.075252 34 H 3.346357 2.317426 6.386276 3.352882 2.059637 35 H 4.388042 4.965865 6.944832 2.534696 5.202588 36 H 4.787518 3.923945 5.467592 3.116686 5.151467 37 H 3.827486 4.628447 7.092631 3.850434 5.928582 38 H 5.212856 4.584345 6.350538 0.972470 2.488776 39 H 6.458629 4.491694 4.493296 2.328694 3.847241 40 H 6.949120 2.570431 2.608404 5.836232 5.085646 41 H 8.353037 5.191087 2.597651 4.752838 5.391552 42 H 5.823239 3.153852 5.825022 4.845583 2.128019 43 H 2.452409 6.815830 11.105900 6.150699 6.683687 44 H 8.043801 6.191524 6.756483 4.633571 3.130130 45 H 4.439175 8.714836 12.667200 7.041137 8.082023 46 H 4.898316 7.387770 10.111639 3.882504 5.892208 47 H 6.780116 10.858922 14.518251 8.493401 9.731977 48 H 7.108273 9.845912 12.367098 6.148677 8.027028 6 7 8 9 10 6 N 0.000000 7 N 5.130408 0.000000 8 N 6.980265 2.254773 0.000000 9 N 7.612601 10.698666 12.768774 0.000000 10 C 3.203517 2.980902 4.424096 10.334663 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551489 2.430230 3.603360 10.354036 1.549000 13 C 4.652254 3.361870 4.203363 11.780543 1.536038 14 C 3.034565 5.407054 6.926109 10.128082 2.553835 15 C 1.297455 4.929528 6.487760 8.869615 2.547015 16 C 5.509520 4.205694 4.390070 12.886121 2.574283 17 C 5.475842 3.643990 4.509534 12.167823 2.548439 18 C 1.379295 6.027232 7.802869 6.864821 4.411316 19 C 6.842395 5.099840 4.860425 14.184476 3.864204 20 C 6.815352 4.634448 4.967504 13.524030 3.842684 21 C 6.049430 2.199936 1.323639 12.301698 3.533943 22 C 2.314179 6.502387 7.985306 7.766082 4.791726 23 C 7.380688 5.253371 5.111323 14.449863 4.328415 24 C 2.458250 6.739025 8.670072 5.389328 5.516183 25 C 6.440833 1.321879 1.355371 11.803488 4.085033 26 C 3.736041 7.974654 9.821673 4.831790 6.818996 27 C 2.841443 6.462276 8.566783 4.832301 5.547214 28 C 4.873871 8.821486 10.748219 3.509339 7.912319 29 C 4.224034 7.476149 9.610365 3.509752 6.841426 30 C 5.069689 8.600147 10.652750 2.595174 7.922883 31 C 6.470819 9.731195 11.799438 1.160002 9.244386 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964169 2.720438 4.198896 9.368985 2.164731 34 H 3.991393 3.305040 3.917085 10.998407 2.197746 35 H 2.808523 5.334667 7.110548 9.347447 2.830016 36 H 4.068646 5.512391 6.830457 11.091864 2.771330 37 H 3.274991 6.411618 7.883660 10.194433 3.500353 38 H 3.769552 1.992458 4.082285 9.653255 1.934935 39 H 5.247113 3.539393 4.825760 11.464118 2.713513 40 H 7.577890 5.922796 5.388326 15.027507 4.725740 41 H 7.554825 5.217773 5.568723 13.929974 4.711417 42 H 6.375448 3.227746 2.152861 12.897776 3.925032 43 H 3.356744 7.350515 8.732727 7.730678 5.807874 44 H 7.161972 2.101102 2.150413 12.002099 4.923947 45 H 4.091002 8.431176 10.131659 5.633759 7.126148 46 H 2.472616 5.647172 7.818113 5.649925 4.744634 47 H 5.836506 9.802512 11.669816 3.492125 8.900167 48 H 4.856455 7.560707 9.749135 3.492492 7.154459 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837530 4.492081 17 C 3.567252 3.638340 1.394849 3.628517 4.912767 18 C 3.672808 4.411988 5.890262 4.293293 2.217677 19 C 4.447711 4.387822 2.448947 4.860639 5.831851 20 C 4.744808 4.797880 2.438521 4.689567 6.168728 21 C 4.829820 2.528380 3.456449 6.032858 5.414213 22 C 3.915454 4.551347 6.182100 4.770530 2.436309 23 C 5.075543 5.073220 2.792477 5.193528 6.529441 24 C 4.941083 5.523953 7.021228 5.352803 3.585983 25 C 5.612395 3.475188 4.082790 6.531284 6.171788 26 C 6.160066 6.703445 8.326689 6.588499 4.722493 27 C 5.226078 5.710781 7.009146 5.442420 4.126578 28 C 7.353981 7.817165 9.424487 7.674115 5.972499 29 C 6.587468 6.981203 8.277658 6.710306 5.511266 30 C 7.538429 7.938879 9.403981 7.727849 6.302862 31 C 8.919136 9.262536 10.705728 9.041852 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624639 34 H 2.746493 1.088993 2.863170 4.224695 3.072733 35 H 2.167598 4.191680 3.541382 1.090545 2.755717 36 H 2.171107 4.245503 2.704243 1.092562 3.447522 37 H 2.163664 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424312 2.713550 3.780871 3.754884 39 H 3.755001 3.880103 2.130443 3.634369 4.939087 40 H 5.160538 5.068033 3.424298 5.641058 6.474509 41 H 5.625920 5.705839 3.422496 5.392469 7.024417 42 H 4.988064 2.864140 3.752885 6.272106 5.569384 43 H 4.950297 5.421946 7.181671 5.813769 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021125 45 H 6.338516 6.921065 8.607439 6.861609 4.845913 46 H 4.583213 5.063627 6.148115 4.728115 3.726668 47 H 8.289255 8.742860 10.415736 8.629923 6.866032 48 H 7.054675 7.380738 8.513482 7.064933 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796806 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512651 4.146258 6.839439 4.231985 4.779350 22 C 6.655692 7.280752 1.367527 8.011136 8.550961 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900716 7.769913 1.475711 9.254222 9.142749 25 C 4.684827 4.171946 7.311837 5.296244 4.834836 26 C 9.124264 9.134442 2.510006 10.489529 10.501684 27 C 8.074000 7.529424 2.484057 9.380443 8.907531 28 C 10.313604 10.123244 3.780473 11.671554 11.503343 29 C 9.392819 8.694984 3.763681 10.681037 10.061433 30 C 10.435249 9.928397 4.269682 11.759944 11.305613 31 C 11.783000 11.147784 5.704832 13.092675 12.514532 32 H 2.751528 3.851419 4.310060 3.981733 4.821660 33 H 4.138269 4.472277 3.620154 5.461277 5.724231 34 H 2.923652 4.159919 4.699416 4.202542 5.157467 35 H 4.563979 3.834152 4.110208 5.585839 4.990177 36 H 3.375096 3.006837 5.356553 4.162108 3.855511 37 H 4.556883 4.632056 4.321604 5.525393 5.585749 38 H 3.997444 2.872091 4.913256 5.045397 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413927 4.632979 7.091055 4.060346 5.146442 43 H 7.572999 8.317817 2.212377 8.918186 9.575195 44 H 5.569294 4.710968 8.037667 6.064272 5.265057 45 H 9.262124 9.535482 2.740314 10.628007 10.875575 46 H 7.297114 6.558670 2.673345 8.561389 7.928416 47 H 11.252925 11.158227 4.654763 12.618533 12.536043 48 H 9.718184 8.765727 4.630847 10.952551 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793367 8.844420 0.000000 24 C 7.843510 2.537864 9.783526 0.000000 25 C 2.091330 7.716200 5.337621 8.016056 0.000000 26 C 8.969232 3.031491 11.090753 1.400543 9.219361 27 C 7.912481 3.763494 9.721801 1.400290 7.723228 28 C 9.999782 4.411582 12.189339 2.421708 10.038481 29 C 9.060355 4.946472 10.952173 2.422041 8.678592 30 C 10.041767 5.207869 12.127888 2.794155 9.794216 31 C 11.273817 6.619060 13.399594 4.229327 10.874869 32 H 4.832754 4.221058 4.846768 5.693994 5.970477 33 H 3.238880 3.841732 6.110489 4.618073 3.884571 34 H 2.644493 4.519783 5.146231 5.958066 4.136263 35 H 6.343522 4.880737 5.735012 4.918796 6.513621 36 H 6.019829 5.791750 4.337320 6.413449 6.495761 37 H 6.910560 4.656937 5.955569 5.393414 7.551921 38 H 3.704533 5.656329 5.087185 5.589052 3.184293 39 H 4.595405 7.261739 3.369126 7.389945 4.182211 40 H 4.722688 8.516351 2.161401 9.973854 6.027003 41 H 5.583614 9.420754 2.144272 9.812069 5.308410 42 H 1.080324 6.936066 4.875504 8.214224 3.150689 43 H 7.627231 1.079887 9.814686 2.942651 8.520801 44 H 3.135597 8.553206 5.900965 8.606025 1.080414 45 H 9.184848 2.744479 11.344374 2.162215 9.659746 46 H 7.222661 4.025589 8.807576 2.146609 6.914232 47 H 10.899918 5.074694 13.184830 3.404348 11.001034 48 H 9.327743 5.884767 11.093449 3.405004 8.708061 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527960 8.391102 33 H 5.758149 4.829168 6.832907 6.067826 6.966357 34 H 7.024218 6.363411 8.231553 7.673545 8.518262 35 H 6.212561 4.762650 7.163977 5.943225 7.049104 36 H 7.669856 6.423360 8.738987 7.662063 8.736745 37 H 6.492379 5.654788 7.606859 6.901407 7.786405 38 H 6.948545 5.178344 7.790328 6.254779 7.490015 39 H 8.782987 6.971433 9.664033 8.044325 9.336831 40 H 11.151143 10.207646 12.381902 11.535500 12.558992 41 H 11.193815 9.449401 12.122709 10.524675 11.819560 42 H 9.271609 8.449187 10.384332 9.654660 10.559001 43 H 2.929381 4.299323 4.257793 5.300007 5.282796 44 H 9.813096 8.162648 10.524941 8.998919 10.153803 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280777 3.311166 0.000000 34 H 9.882586 2.593376 1.778220 0.000000 35 H 8.298448 3.058451 4.284255 4.731335 0.000000 36 H 10.024459 2.492503 4.744048 4.530422 1.775870 37 H 9.105295 2.474290 4.898212 4.856637 1.774414 38 H 8.657071 4.034873 2.572960 3.479162 3.481824 39 H 10.487244 4.307465 4.508507 4.617106 3.520598 40 H 13.918439 4.511659 6.141412 4.677975 6.461236 41 H 12.964917 5.797725 6.571342 6.157240 5.546248 42 H 11.839280 4.756533 3.631925 2.540547 6.742441 43 H 6.622693 5.156362 4.672042 5.294014 5.938841 44 H 11.139296 6.907508 4.774859 5.187931 7.120443 45 H 4.583611 6.828081 6.012634 7.077011 6.644763 46 H 4.597285 5.590129 4.284239 5.828459 3.961218 47 H 2.675854 8.947498 7.747399 9.089525 8.164008 48 H 2.675816 8.060179 6.518638 8.176612 6.188581 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153418 4.692139 2.393191 0.000000 40 H 4.969721 6.178754 6.022910 4.948357 0.000000 41 H 4.520718 6.287306 4.733352 2.493877 4.298097 42 H 6.245871 7.042957 4.521949 5.253646 4.319440 43 H 6.830310 5.623533 6.644813 8.319553 9.356137 44 H 7.183505 8.308044 3.708118 4.556736 6.825968 45 H 7.949663 6.654967 7.500389 9.294674 11.201851 46 H 5.632046 5.100531 4.219820 5.944614 9.440901 47 H 9.706846 8.492744 8.836567 10.724853 13.291616 48 H 7.932572 7.349192 6.310244 8.009607 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041444 0.000000 43 H 10.463956 7.607144 0.000000 44 H 5.538945 4.166622 9.360792 0.000000 45 H 11.637309 9.365335 2.295178 10.335215 0.000000 46 H 8.426305 7.828625 4.766023 7.323555 4.294959 47 H 13.175709 11.237862 4.714516 11.497761 2.454782 48 H 10.460253 10.015609 6.315937 8.905182 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974464581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553306068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000003552 -0.000002382 2 9 0.000000392 -0.000002277 -0.000000359 3 9 -0.000000423 0.000002032 0.000000447 4 8 -0.000000377 0.000001777 0.000000568 5 7 -0.000000048 -0.000000874 0.000003281 6 7 -0.000000079 -0.000000526 -0.000001553 7 7 0.000000195 0.000000585 0.000004039 8 7 0.000000277 -0.000000920 0.000005725 9 7 -0.000000473 0.000001903 -0.000000538 10 6 -0.000000036 0.000000128 0.000000299 11 6 0.000000041 -0.000000333 -0.000001771 12 6 0.000000275 -0.000001371 0.000001383 13 6 -0.000000143 0.000000693 0.000000212 14 6 -0.000000277 0.000001134 -0.000003131 15 6 0.000000277 -0.000001158 -0.000001891 16 6 0.000000261 -0.000000525 -0.000000010 17 6 -0.000000446 0.000002458 0.000000563 18 6 0.000000257 -0.000001436 -0.000001764 19 6 -0.000000159 -0.000000159 -0.000000105 20 6 -0.000000459 0.000002885 0.000000677 21 6 0.000000467 -0.000001612 0.000004327 22 6 0.000000565 -0.000003320 -0.000002135 23 6 -0.000000137 0.000001570 0.000000541 24 6 0.000000133 -0.000000865 -0.000001577 25 6 0.000000020 0.000000534 0.000005711 26 6 0.000000293 -0.000001752 -0.000002098 27 6 -0.000000208 0.000000916 -0.000000867 28 6 0.000000026 -0.000001112 -0.000001787 29 6 -0.000000220 0.000001566 -0.000000499 30 6 -0.000000117 0.000000651 -0.000001118 31 6 -0.000000108 0.000001404 -0.000000845 32 1 0.000000212 -0.000001441 -0.000002140 33 1 0.000000293 -0.000001465 0.000001622 34 1 0.000000444 -0.000002572 0.000001088 35 1 -0.000000460 0.000002180 -0.000002702 36 1 -0.000000384 0.000001749 -0.000003071 37 1 -0.000000214 0.000000697 -0.000004483 38 1 -0.000000207 0.000001849 0.000001924 39 1 -0.000000567 0.000003411 0.000000824 40 1 0.000000239 -0.000001178 -0.000000161 41 1 -0.000000737 0.000004260 0.000000969 42 1 0.000000535 -0.000002832 0.000003776 43 1 0.000000735 -0.000004399 -0.000002348 44 1 -0.000000154 0.000001647 0.000006616 45 1 0.000000482 -0.000003068 -0.000002599 46 1 -0.000000304 0.000001626 -0.000000483 47 1 0.000000292 -0.000001823 -0.000002146 48 1 -0.000000517 0.000002916 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006616 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000046 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= 0.00D+00 DEPred=-2.41D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00192 0.00312 0.00353 0.00529 0.00589 Eigenvalues --- 0.00744 0.00919 0.01209 0.01475 0.01541 Eigenvalues --- 0.01696 0.01856 0.01932 0.02084 0.02102 Eigenvalues --- 0.02148 0.02161 0.02167 0.02197 0.02207 Eigenvalues --- 0.02214 0.02216 0.02219 0.02247 0.02260 Eigenvalues --- 0.02274 0.02287 0.02299 0.02321 0.02471 Eigenvalues --- 0.02516 0.02562 0.02714 0.03442 0.03894 Eigenvalues --- 0.04955 0.05177 0.05295 0.05561 0.05611 Eigenvalues --- 0.05689 0.06016 0.06486 0.06550 0.07050 Eigenvalues --- 0.07719 0.08332 0.08428 0.09341 0.12353 Eigenvalues --- 0.14639 0.15305 0.15561 0.15931 0.15982 Eigenvalues --- 0.15991 0.16000 0.16002 0.16006 0.16006 Eigenvalues --- 0.16028 0.16076 0.16151 0.16433 0.17137 Eigenvalues --- 0.17530 0.19521 0.20840 0.21969 0.22245 Eigenvalues --- 0.22796 0.23163 0.23270 0.23885 0.24055 Eigenvalues --- 0.24203 0.24720 0.24882 0.24999 0.25151 Eigenvalues --- 0.25306 0.25855 0.25966 0.26569 0.27331 Eigenvalues --- 0.28378 0.28953 0.29768 0.30699 0.31934 Eigenvalues --- 0.32522 0.32748 0.33717 0.34516 0.34518 Eigenvalues --- 0.34568 0.34643 0.34761 0.34885 0.35078 Eigenvalues --- 0.35453 0.35490 0.35547 0.35596 0.35656 Eigenvalues --- 0.35739 0.35795 0.36034 0.36066 0.36224 Eigenvalues --- 0.36410 0.40288 0.41541 0.41967 0.42637 Eigenvalues --- 0.43116 0.43512 0.44296 0.45862 0.46330 Eigenvalues --- 0.46541 0.46835 0.47493 0.47741 0.47912 Eigenvalues --- 0.47958 0.49101 0.49976 0.50064 0.51941 Eigenvalues --- 0.52428 0.53584 0.55048 0.56394 0.61279 Eigenvalues --- 0.64462 0.65401 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.73022540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52183 0.47817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 -0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 -0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 -0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 0.00000 -0.00000 1.93202 A22 1.89678 0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91844 0.00000 -0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 -0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 -0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 -0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 -0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 -0.00000 -0.00000 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-3.13858 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.699052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700878 2.596250 2 9 0 -3.549674 -1.000751 1.766268 3 9 0 -6.991790 -0.957075 -1.399293 4 8 0 -0.814824 0.236779 -1.265388 5 7 0 -2.119581 2.019192 0.700779 6 7 0 1.555879 -1.052531 0.249816 7 7 0 -1.849186 2.725834 -0.421464 8 7 0 -3.659172 3.572172 0.623364 9 7 0 8.633509 0.989660 -1.670679 10 6 0 -1.514224 -0.222245 -0.134405 11 6 0 -0.878658 -1.580656 0.289012 12 6 0 -1.367558 0.817609 1.004274 13 6 0 -2.998775 -0.433038 -0.467702 14 6 0 -0.818998 -2.561783 -0.886270 15 6 0 0.489607 -1.408120 0.897896 16 6 0 -3.943030 -0.806595 0.487179 17 6 0 -3.470917 -0.247082 -1.766973 18 6 0 2.659174 -0.984095 1.074749 19 6 0 -5.286094 -0.988994 0.207891 20 6 0 -4.810048 -0.419442 -2.100334 21 6 0 -3.204243 2.529787 1.300485 22 6 0 2.417776 -1.300076 2.383189 23 6 0 -5.695328 -0.787497 -1.100857 24 6 0 3.954255 -0.573955 0.498318 25 6 0 -2.799542 3.644631 -0.422014 26 6 0 5.152423 -0.726647 1.207259 27 6 0 3.990781 -0.017042 -0.785942 28 6 0 6.357908 -0.324120 0.655495 29 6 0 5.190856 0.386987 -1.349299 30 6 0 6.380035 0.235804 -0.627375 31 6 0 7.626272 0.652431 -1.204468 32 1 0 -1.530051 -1.997431 1.061944 33 1 0 -0.313461 1.081790 1.108061 34 1 0 -1.735773 0.429440 1.952772 35 1 0 -0.160515 -2.178899 -1.666712 36 1 0 -1.815204 -2.714689 -1.308034 37 1 0 -0.436356 -3.526938 -0.546333 38 1 0 -1.012989 1.183525 -1.365888 39 1 0 -2.758178 0.034129 -2.532322 40 1 0 -5.982967 -1.275852 0.984911 41 1 0 -5.163926 -0.272651 -3.113430 42 1 0 -3.613666 2.120695 2.212689 43 1 0 3.102707 -1.306878 3.218042 44 1 0 -2.867083 4.390574 -1.200667 45 1 0 5.152884 -1.174196 2.194836 46 1 0 3.064540 0.097234 -1.336305 47 1 0 7.280871 -0.447142 1.210451 48 1 0 5.210552 0.819840 -2.343004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599728 4.266360 6.292705 0.000000 5 N 5.073776 3.507205 6.083329 2.957228 0.000000 6 N 2.560109 5.326254 8.705822 3.094899 4.811222 7 N 5.960527 4.643842 6.400496 2.824448 1.353472 8 N 7.159351 4.714854 5.975915 4.773107 2.188169 9 N 9.347973 12.814222 15.748441 9.486943 11.059507 10 C 3.851015 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372567 2.392343 3.829927 12 C 3.663068 2.940868 6.368566 2.407124 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855129 14 C 3.920845 4.114531 6.398566 2.824127 5.019518 15 C 1.745011 4.151603 7.839122 3.014471 4.311981 16 C 5.234332 1.352219 3.588365 3.734407 3.369816 17 C 6.251441 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247261 9.963068 4.362962 5.656508 19 C 6.542720 2.333202 2.343813 4.864703 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943027 3.577846 5.813134 4.189381 1.340465 22 C 1.715535 6.006717 10.147155 5.111139 5.868190 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622257 11.115917 5.148986 6.607335 25 C 7.097803 5.189495 6.301248 4.032845 2.089274 26 C 4.705541 8.724341 12.422928 6.530713 7.789621 27 C 4.968967 8.021217 11.039779 4.836127 6.610076 28 C 6.079533 9.992588 13.521731 7.446642 8.795509 29 C 6.287215 9.382401 12.256666 6.008144 7.765913 30 C 6.759386 10.288718 13.447101 7.223091 8.785666 31 C 8.190408 11.681611 14.707692 8.451542 10.023954 32 H 2.775224 2.359729 6.080347 3.304500 4.075689 33 H 3.334297 3.904266 7.419156 2.568788 2.075252 34 H 3.346354 2.317427 6.386273 3.352882 2.059637 35 H 4.388044 4.965862 6.944832 2.534696 5.202588 36 H 4.787520 3.923940 5.467593 3.116688 5.151466 37 H 3.827491 4.628443 7.092633 3.850434 5.928582 38 H 5.212850 4.584347 6.350539 0.972470 2.488774 39 H 6.458628 4.491695 4.493296 2.328694 3.847235 40 H 6.949120 2.570430 2.608405 5.836232 5.085645 41 H 8.353038 5.191087 2.597650 4.752838 5.391546 42 H 5.823236 3.153857 5.825017 4.845583 2.128019 43 H 2.452409 6.815830 11.105900 6.150697 6.683685 44 H 8.043795 6.191529 6.756480 4.633570 3.130130 45 H 4.439174 8.714831 12.667203 7.041132 8.081997 46 H 4.898319 7.387784 10.111642 3.882520 5.892261 47 H 6.780115 10.858919 14.518252 8.493397 9.731961 48 H 7.108275 9.845924 12.367100 6.148688 8.027073 6 7 8 9 10 6 N 0.000000 7 N 5.130412 0.000000 8 N 6.980271 2.254773 0.000000 9 N 7.612601 10.698679 12.768791 0.000000 10 C 3.203519 2.980902 4.424095 10.334667 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551495 2.430230 3.603360 10.354048 1.549000 13 C 4.652256 3.361870 4.203362 11.780546 1.536038 14 C 3.034563 5.407053 6.926109 10.128076 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509522 4.205695 4.390071 12.886125 2.574282 17 C 5.475844 3.643987 4.509529 12.167824 2.548439 18 C 1.379295 6.027233 7.802872 6.864821 4.411317 19 C 6.842397 5.099841 4.860424 14.184479 3.864204 20 C 6.815354 4.634444 4.967497 13.524030 3.842684 21 C 6.049435 2.199937 1.323639 12.301714 3.533943 22 C 2.314179 6.502384 7.985304 7.766084 4.791725 23 C 7.380689 5.253369 5.111319 14.449864 4.328415 24 C 2.458250 6.739031 8.670079 5.389328 5.516185 25 C 6.440837 1.321879 1.355371 11.803503 4.085033 26 C 3.736044 7.974641 9.821659 4.831790 6.818993 27 C 2.841439 6.462308 8.566818 4.832301 5.547223 28 C 4.873873 8.821477 10.748210 3.509340 7.912318 29 C 4.224031 7.476181 9.610401 3.509752 6.841435 30 C 5.069689 8.600158 10.652764 2.595174 7.922887 31 C 6.470819 9.731207 11.799453 1.160001 9.244390 32 H 3.327965 4.961006 5.978794 10.940196 2.140744 33 H 2.964177 2.720437 4.198895 9.369000 2.164732 34 H 3.991399 3.305040 3.917085 10.998420 2.197746 35 H 2.808522 5.334666 7.110546 9.347440 2.830015 36 H 4.068645 5.512391 6.830456 11.091858 2.771330 37 H 3.274988 6.411617 7.883660 10.194423 3.500353 38 H 3.769553 1.992456 4.082284 9.653259 1.934936 39 H 5.247115 3.539388 4.825753 11.464118 2.713513 40 H 7.577891 5.922797 5.388327 15.027510 4.725740 41 H 7.554827 5.217767 5.568714 13.929974 4.711417 42 H 6.375455 3.227746 2.152861 12.897793 3.925033 43 H 3.356744 7.350511 8.732725 7.730682 5.807873 44 H 7.161976 2.101102 2.150413 12.002114 4.923946 45 H 4.091008 8.431148 10.131627 5.633758 7.126143 46 H 2.472609 5.647227 7.818171 5.649925 4.744650 47 H 5.836509 9.802492 11.669794 3.492126 8.900163 48 H 4.856451 7.560756 9.749188 3.492491 7.154471 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492081 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411992 5.890263 4.293293 2.217677 19 C 4.447712 4.387821 2.448947 4.860638 5.831852 20 C 4.744810 4.797878 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414214 22 C 3.915454 4.551346 6.182100 4.770532 2.436309 23 C 5.075544 5.073219 2.792477 5.193528 6.529442 24 C 4.941083 5.523960 7.021230 5.352801 3.585983 25 C 5.612395 3.475188 4.082789 6.531283 6.171787 26 C 6.160069 6.703438 8.326688 6.588509 4.722496 27 C 5.226074 5.710806 7.009152 5.442402 4.126576 28 C 7.353984 7.817161 9.424487 7.674122 5.972501 29 C 6.587464 6.981227 8.277664 6.710289 5.511265 30 C 7.538429 7.938889 9.403984 7.727845 6.302862 31 C 8.919136 9.262548 10.705731 9.041847 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624641 34 H 2.746493 1.088993 2.863169 4.224695 3.072735 35 H 2.167598 4.191681 3.541381 1.090545 2.755717 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780872 3.754882 39 H 3.755004 3.880101 2.130443 3.634373 4.939088 40 H 5.160537 5.068033 3.424298 5.641056 6.474510 41 H 5.625923 5.705836 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752884 6.272106 5.569386 43 H 4.950297 5.421944 7.181670 5.813771 3.495943 44 H 6.467501 4.458298 4.880760 7.254568 7.021125 45 H 6.338523 6.921047 8.607437 6.861631 4.845918 46 H 4.583206 5.063669 6.148125 4.728082 3.726664 47 H 8.289259 8.742849 10.415734 8.629937 6.866034 48 H 7.054670 7.380772 8.513490 7.064907 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796807 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512652 4.146253 6.839443 4.231984 4.779345 22 C 6.655692 7.280752 1.367527 8.011137 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769914 1.475711 9.254224 9.142750 25 C 4.684828 4.171941 7.311839 5.296244 4.834830 26 C 9.124263 9.134442 2.510007 10.489529 10.501685 27 C 8.074006 7.529427 2.484058 9.380448 8.907533 28 C 10.313604 10.123245 3.780473 11.671555 11.503344 29 C 9.392825 8.694987 3.763681 10.681042 10.061435 30 C 10.435252 9.928399 4.269683 11.759947 11.305614 31 C 11.783003 11.147786 5.704832 13.092678 12.514533 32 H 2.751529 3.851422 4.310060 3.981735 4.821663 33 H 4.138268 4.472276 3.620159 5.461276 5.724229 34 H 2.923650 4.159917 4.699421 4.202540 5.157464 35 H 4.563976 3.834153 4.110208 5.585837 4.990178 36 H 3.375093 3.006841 5.356554 4.162107 3.855514 37 H 4.556881 4.632060 4.321604 5.525393 5.585753 38 H 3.997446 2.872093 4.913254 5.045399 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413927 4.632975 7.091061 4.060345 5.146436 43 H 7.572999 8.317817 2.212377 8.918186 9.575195 44 H 5.569296 4.710963 8.037668 6.064273 5.265052 45 H 9.262121 9.535482 2.740315 10.628006 10.875577 46 H 7.297125 6.558675 2.673346 8.561397 7.928419 47 H 11.252923 11.158226 4.654763 12.618531 12.536043 48 H 9.718193 8.765731 4.630847 10.952558 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793363 8.844421 0.000000 24 C 7.843518 2.537864 9.783528 0.000000 25 C 2.091330 7.716197 5.337618 8.016062 0.000000 26 C 8.969221 3.031489 11.090754 1.400543 9.219347 27 C 7.912514 3.763497 9.721804 1.400290 7.723262 28 C 9.999776 4.411582 12.189339 2.421708 10.038471 29 C 9.060388 4.946476 10.952176 2.422041 8.678627 30 C 10.041781 5.207870 12.127890 2.794155 9.794228 31 C 11.273832 6.619062 13.399595 4.229327 10.874883 32 H 4.832755 4.221058 4.846771 5.693994 5.970478 33 H 3.238880 3.841730 6.110487 4.618081 3.884570 34 H 2.644493 4.519784 5.146228 5.958074 4.136263 35 H 6.343521 4.880739 5.735011 4.918794 6.513620 36 H 6.019828 5.791751 4.337321 6.413447 6.495761 37 H 6.910561 4.656939 5.955571 5.393409 7.551920 38 H 3.704532 5.656324 5.087187 5.589053 3.184292 39 H 4.595399 7.261739 3.369126 7.389946 4.182204 40 H 4.722688 8.516352 2.161401 9.973856 6.027005 41 H 5.583607 9.420755 2.144272 9.812070 5.308402 42 H 1.080324 6.936068 4.875499 8.214233 3.150689 43 H 7.627230 1.079887 9.814687 2.942653 8.520798 44 H 3.135597 8.553202 5.900962 8.606030 1.080414 45 H 9.184820 2.744474 11.344375 2.162216 9.659715 46 H 7.222715 4.025595 8.807580 2.146609 6.914290 47 H 10.899900 5.074692 13.184830 3.404348 11.001012 48 H 9.327792 5.884771 11.093452 3.405004 8.708114 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758140 4.829200 6.832903 6.067856 6.966370 34 H 7.024213 6.363436 8.231552 7.673569 8.518273 35 H 6.212573 4.762629 7.163985 5.943206 7.049099 36 H 7.669866 6.423343 8.738994 7.662048 8.736741 37 H 6.492393 5.654761 7.606869 6.901382 7.786397 38 H 6.948536 5.178359 7.790321 6.254793 7.490018 39 H 8.782987 6.971435 9.664033 8.044327 9.336832 40 H 11.151142 10.207652 12.381902 11.535505 12.558995 41 H 11.193816 9.449401 12.122710 10.524675 11.819561 42 H 9.271600 8.449220 10.384327 9.654694 10.559016 43 H 2.929377 4.299330 4.257792 5.300014 5.282800 44 H 9.813080 8.162681 10.524929 8.998955 10.153815 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280791 3.311166 0.000000 34 H 9.882599 2.593375 1.778220 0.000000 35 H 8.298442 3.058451 4.284256 4.731335 0.000000 36 H 10.024454 2.492503 4.744049 4.530421 1.775870 37 H 9.105286 2.474291 4.898213 4.856638 1.774414 38 H 8.657075 4.034873 2.572958 3.479161 3.481825 39 H 10.487244 4.307468 4.508506 4.617104 3.520601 40 H 13.918442 4.511659 6.141412 4.677973 6.461234 41 H 12.964916 5.797729 6.571340 6.157237 5.546250 42 H 11.839297 4.756535 3.631925 2.540548 6.742442 43 H 6.622697 5.156362 4.672040 5.294015 5.938843 44 H 11.139310 6.907508 4.774858 5.187931 7.120442 45 H 4.583610 6.828088 6.012610 7.076993 6.644787 46 H 4.597284 5.590123 4.284293 5.828498 3.961178 47 H 2.675855 8.947502 7.747386 9.089515 8.164023 48 H 2.675816 8.060174 6.518680 8.176645 6.188551 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815873 0.000000 39 H 3.153424 4.692143 2.393191 0.000000 40 H 4.969718 6.178752 6.022912 4.948357 0.000000 41 H 4.520723 6.287311 4.733353 2.493877 4.298097 42 H 6.245871 7.042958 4.521949 5.253641 4.319440 43 H 6.830311 5.623535 6.644808 8.319553 9.356137 44 H 7.183505 8.308043 3.708116 4.556729 6.825970 45 H 7.949684 6.654999 7.500373 9.294675 11.201849 46 H 5.632016 5.100485 4.219851 5.944618 9.440910 47 H 9.706859 8.492763 8.836555 10.724853 13.291614 48 H 7.932547 7.349154 6.310268 8.009609 11.864308 41 42 43 44 45 41 H 0.000000 42 H 6.041437 0.000000 43 H 10.463956 7.607145 0.000000 44 H 5.538937 4.166622 9.360788 0.000000 45 H 11.637312 9.365310 2.295164 10.335182 0.000000 46 H 8.426306 7.828677 4.766032 7.323614 4.294959 47 H 13.175711 11.237846 4.714511 11.497737 2.454781 48 H 10.460252 10.015657 6.315945 8.905238 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972525611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551367172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1296 819. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000003526 -0.000002314 2 9 0.000000388 -0.000002271 -0.000000399 3 9 -0.000000349 0.000002024 0.000000478 4 8 -0.000000277 0.000001687 0.000000611 5 7 0.000000269 -0.000000927 0.000003289 6 7 0.000000183 -0.000000375 -0.000001627 7 7 -0.000000026 0.000000587 0.000004153 8 7 0.000000292 -0.000000729 0.000005679 9 7 -0.000000467 0.000001911 -0.000000523 10 6 -0.000000025 0.000000183 0.000000157 11 6 0.000000019 -0.000000388 -0.000001778 12 6 0.000000256 -0.000001319 0.000001525 13 6 -0.000000124 0.000000676 0.000000246 14 6 -0.000000275 0.000001161 -0.000003091 15 6 0.000000081 -0.000001270 -0.000001821 16 6 0.000000098 -0.000000572 -0.000000003 17 6 -0.000000410 0.000002407 0.000000592 18 6 0.000000302 -0.000001540 -0.000001783 19 6 0.000000039 -0.000000148 0.000000051 20 6 -0.000000492 0.000002889 0.000000680 21 6 0.000000365 -0.000001656 0.000004240 22 6 0.000000547 -0.000003236 -0.000002288 23 6 -0.000000274 0.000001597 0.000000385 24 6 0.000000063 -0.000000815 -0.000001594 25 6 -0.000000022 0.000000593 0.000005646 26 6 0.000000144 -0.000001823 -0.000002114 27 6 -0.000000189 0.000000884 -0.000000702 28 6 0.000000165 -0.000001240 -0.000001583 29 6 -0.000000582 0.000001685 -0.000000671 30 6 -0.000000315 0.000000553 -0.000000949 31 6 0.000000257 0.000001516 -0.000001035 32 1 0.000000199 -0.000001399 -0.000002178 33 1 0.000000306 -0.000001497 0.000001628 34 1 0.000000473 -0.000002586 0.000001105 35 1 -0.000000436 0.000002192 -0.000002746 36 1 -0.000000378 0.000001758 -0.000003067 37 1 -0.000000218 0.000000701 -0.000004464 38 1 -0.000000276 0.000001806 0.000001932 39 1 -0.000000577 0.000003397 0.000000806 40 1 0.000000198 -0.000001163 -0.000000177 41 1 -0.000000724 0.000004241 0.000000962 42 1 0.000000583 -0.000002877 0.000003806 43 1 0.000000707 -0.000004402 -0.000002347 44 1 -0.000000145 0.000001627 0.000006632 45 1 0.000000515 -0.000003152 -0.000002683 46 1 -0.000000269 0.000001720 -0.000000442 47 1 0.000000330 -0.000001903 -0.000002211 48 1 -0.000000486 0.000003018 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 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 0.000000458 RMS 0.000000092 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= -3.37D-11 DEPred=-1.70D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00154 0.00319 0.00380 0.00512 0.00609 Eigenvalues --- 0.00750 0.00937 0.01186 0.01486 0.01545 Eigenvalues --- 0.01698 0.01858 0.01933 0.02091 0.02102 Eigenvalues --- 0.02148 0.02162 0.02169 0.02196 0.02207 Eigenvalues --- 0.02215 0.02217 0.02218 0.02247 0.02259 Eigenvalues --- 0.02274 0.02288 0.02305 0.02321 0.02472 Eigenvalues --- 0.02517 0.02562 0.02710 0.03614 0.03888 Eigenvalues --- 0.04957 0.05153 0.05336 0.05584 0.05612 Eigenvalues --- 0.05690 0.06063 0.06506 0.06590 0.07023 Eigenvalues --- 0.07717 0.08267 0.08401 0.09349 0.12331 Eigenvalues --- 0.14717 0.15006 0.15559 0.15905 0.15980 Eigenvalues --- 0.15992 0.16001 0.16002 0.16006 0.16006 Eigenvalues --- 0.16028 0.16082 0.16149 0.16419 0.17118 Eigenvalues --- 0.17494 0.19477 0.21155 0.21955 0.22263 Eigenvalues --- 0.22790 0.23165 0.23446 0.23866 0.23982 Eigenvalues --- 0.24295 0.24735 0.24863 0.25008 0.25147 Eigenvalues --- 0.25324 0.25872 0.25982 0.26519 0.27431 Eigenvalues --- 0.28372 0.28989 0.29771 0.30319 0.31903 Eigenvalues --- 0.32552 0.32621 0.33777 0.34489 0.34518 Eigenvalues --- 0.34544 0.34632 0.34719 0.34857 0.35120 Eigenvalues --- 0.35430 0.35491 0.35544 0.35591 0.35663 Eigenvalues --- 0.35748 0.35786 0.36026 0.36059 0.36212 Eigenvalues --- 0.36413 0.40576 0.41365 0.42007 0.42641 Eigenvalues --- 0.43125 0.43491 0.44444 0.45886 0.46091 Eigenvalues --- 0.46557 0.46835 0.47465 0.47748 0.47903 Eigenvalues --- 0.47954 0.49198 0.49993 0.50298 0.51819 Eigenvalues --- 0.52423 0.53576 0.55059 0.56387 0.61166 Eigenvalues --- 0.64199 0.65645 1.28598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.09662297D-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: 0.30706 0.69294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 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3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 -0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 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 0.000018 0.000004 NO Predicted change in Energy=-4.003987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700888 2.596249 2 9 0 -3.549671 -1.000740 1.766273 3 9 0 -6.991794 -0.957074 -1.399281 4 8 0 -0.814825 0.236769 -1.265395 5 7 0 -2.119574 2.019193 0.700767 6 7 0 1.555878 -1.052533 0.249817 7 7 0 -1.849180 2.725830 -0.421480 8 7 0 -3.659162 3.572175 0.623349 9 7 0 8.633504 0.989681 -1.670668 10 6 0 -1.514223 -0.222249 -0.134409 11 6 0 -0.878659 -1.580659 0.289014 12 6 0 -1.367552 0.817610 1.004266 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819001 -2.561790 -0.886265 15 6 0 0.489606 -1.408124 0.897897 16 6 0 -3.943029 -0.806590 0.487184 17 6 0 -3.470920 -0.247090 -1.766972 18 6 0 2.659172 -0.984099 1.074750 19 6 0 -5.286094 -0.988987 0.207900 20 6 0 -4.810052 -0.419449 -2.100329 21 6 0 -3.204233 2.529793 1.300474 22 6 0 2.417776 -1.300084 2.383189 23 6 0 -5.695331 -0.787497 -1.100848 24 6 0 3.954253 -0.573955 0.498320 25 6 0 -2.799534 3.644628 -0.422032 26 6 0 5.152425 -0.726674 1.207249 27 6 0 3.990774 -0.017010 -0.785927 28 6 0 6.357908 -0.324142 0.655487 29 6 0 5.190849 0.387024 -1.349281 30 6 0 6.380031 0.235815 -0.627369 31 6 0 7.626267 0.652447 -1.204459 32 1 0 -1.530053 -1.997430 1.061947 33 1 0 -0.313454 1.081789 1.108049 34 1 0 -1.735766 0.429445 1.952766 35 1 0 -0.160517 -2.178910 -1.666709 36 1 0 -1.815208 -2.714696 -1.308029 37 1 0 -0.436361 -3.526945 -0.546325 38 1 0 -1.012988 1.183515 -1.365898 39 1 0 -2.758182 0.034116 -2.532324 40 1 0 -5.982966 -1.275839 0.984923 41 1 0 -5.163932 -0.272663 -3.113425 42 1 0 -3.613654 2.120707 2.212681 43 1 0 3.102708 -1.306887 3.218041 44 1 0 -2.867076 4.390567 -1.200688 45 1 0 5.152888 -1.174250 2.194815 46 1 0 3.064530 0.097286 -1.336280 47 1 0 7.280874 -0.447185 1.210434 48 1 0 5.210541 0.819902 -2.342975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599733 4.266360 6.292705 0.000000 5 N 5.073783 3.507203 6.083329 2.957228 0.000000 6 N 2.560109 5.326251 8.705821 3.094899 4.811215 7 N 5.960536 4.643840 6.400496 2.824448 1.353472 8 N 7.159359 4.714851 5.975915 4.773106 2.188169 9 N 9.347972 12.814214 15.748442 9.486940 11.059488 10 C 3.851019 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372567 2.392344 3.829927 12 C 3.663075 2.940866 6.368566 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855128 14 C 3.920841 4.114535 6.398568 2.824127 5.019518 15 C 1.745011 4.151602 7.839121 3.014473 4.311981 16 C 5.234331 1.352219 3.588365 3.734407 3.369815 17 C 6.251442 3.613587 3.610516 2.746005 3.612743 18 C 2.534319 6.247256 9.963067 4.362964 5.656504 19 C 6.542719 2.333202 2.343813 4.864703 4.395329 20 C 7.400209 4.108172 2.353828 4.133954 4.586043 21 C 5.943034 3.577843 5.813135 4.189381 1.340465 22 C 1.715535 6.006714 10.147154 5.111144 5.868192 23 C 7.497851 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622251 11.115916 5.148987 6.607327 25 C 7.097812 5.189492 6.301247 4.032844 2.089274 26 C 4.705541 8.724339 12.422927 6.530716 7.789626 27 C 4.968966 8.021206 11.039779 4.836121 6.610047 28 C 6.079533 9.992585 13.521731 7.446644 8.795508 29 C 6.287214 9.382390 12.256666 6.008138 7.765883 30 C 6.759385 10.288710 13.447101 7.223089 8.785651 31 C 8.190407 11.681604 14.707692 8.451540 10.023936 32 H 2.775223 2.359729 6.080345 3.304500 4.075689 33 H 3.334307 3.904265 7.419157 2.568788 2.075252 34 H 3.346360 2.317426 6.386273 3.352882 2.059637 35 H 4.388041 4.965865 6.944835 2.534695 5.202587 36 H 4.787517 3.923945 5.467596 3.116686 5.151466 37 H 3.827485 4.628446 7.092634 3.850434 5.928582 38 H 5.212857 4.584346 6.350540 0.972470 2.488774 39 H 6.458630 4.491694 4.493296 2.328694 3.847237 40 H 6.949117 2.570430 2.608405 5.836232 5.085644 41 H 8.353038 5.191087 2.597650 4.752838 5.391547 42 H 5.823242 3.153855 5.825017 4.845584 2.128019 43 H 2.452409 6.815827 11.105899 6.150702 6.683689 44 H 8.043804 6.191526 6.756478 4.633569 3.130130 45 H 4.439174 8.714831 12.667201 7.041138 8.082014 46 H 4.898316 7.387770 10.111641 3.882508 5.892217 47 H 6.780116 10.858917 14.518252 8.493401 9.731968 48 H 7.108273 9.845911 12.367101 6.148679 8.027032 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980264 2.254773 0.000000 9 N 7.612601 10.698661 12.768768 0.000000 10 C 3.203517 2.980901 4.424095 10.334662 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551488 2.430230 3.603360 10.354033 1.549000 13 C 4.652254 3.361869 4.203362 11.780543 1.536038 14 C 3.034566 5.407052 6.926108 10.128084 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205694 4.390069 12.886120 2.574282 17 C 5.475844 3.643987 4.509529 12.167824 2.548439 18 C 1.379295 6.027231 7.802868 6.864821 4.411316 19 C 6.842395 5.099839 4.860423 14.184476 3.864204 20 C 6.815354 4.634445 4.967498 13.524032 3.842684 21 C 6.049429 2.199937 1.323639 12.301693 3.533943 22 C 2.314179 6.502389 7.985307 7.766083 4.791727 23 C 7.380689 5.253368 5.111319 14.449864 4.328415 24 C 2.458250 6.739024 8.670070 5.389328 5.516183 25 C 6.440832 1.321879 1.355371 11.803483 4.085032 26 C 3.736042 7.974648 9.821665 4.831790 6.818994 27 C 2.841442 6.462279 8.566786 4.832301 5.547215 28 C 4.873871 8.821479 10.748210 3.509340 7.912318 29 C 4.224033 7.476151 9.610367 3.509752 6.841426 30 C 5.069689 8.600144 10.652746 2.595174 7.922883 31 C 6.470819 9.731191 11.799433 1.160001 9.244386 32 H 3.327965 4.961006 5.978794 10.940197 2.140744 33 H 2.964168 2.720438 4.198895 9.368982 2.164732 34 H 3.991392 3.305039 3.917085 10.998404 2.197746 35 H 2.808525 5.334665 7.110546 9.347449 2.830015 36 H 4.068647 5.512390 6.830457 11.091866 2.771330 37 H 3.274992 6.411617 7.883659 10.194435 3.500353 38 H 3.769551 1.992455 4.082284 9.653252 1.934936 39 H 5.247116 3.539389 4.825754 11.464121 2.713513 40 H 7.577889 5.922795 5.388325 15.027506 4.725740 41 H 7.554828 5.217768 5.568715 13.929978 4.711417 42 H 6.375448 3.227746 2.152861 12.897771 3.925033 43 H 3.356744 7.350517 8.732729 7.730679 5.807875 44 H 7.161971 2.101102 2.150413 12.002094 4.923945 45 H 4.091004 8.431167 10.131648 5.633759 7.126146 46 H 2.472614 5.647180 7.818122 5.649925 4.744637 47 H 5.836507 9.802502 11.669804 3.492126 8.900165 48 H 4.856454 7.560712 9.749139 3.492491 7.154460 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837530 4.492080 17 C 3.567253 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411987 5.890263 4.293294 2.217677 19 C 4.447711 4.387820 2.448947 4.860641 5.831851 20 C 4.744809 4.797878 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414213 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193530 6.529442 24 C 4.941083 5.523951 7.021229 5.352804 3.585983 25 C 5.612394 3.475188 4.082788 6.531282 6.171787 26 C 6.160067 6.703440 8.326689 6.588503 4.722494 27 C 5.226077 5.710782 7.009147 5.442417 4.126577 28 C 7.353982 7.817159 9.424486 7.674119 5.972500 29 C 6.587467 6.981204 8.277659 6.710304 5.511266 30 C 7.538429 7.938876 9.403981 7.727851 6.302862 31 C 8.919137 9.262534 10.705729 9.041854 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072733 35 H 2.167598 4.191680 3.541383 1.090545 2.755717 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780871 3.754884 39 H 3.755003 3.880101 2.130443 3.634372 4.939089 40 H 5.160537 5.068032 3.424298 5.641059 6.474508 41 H 5.625922 5.705837 3.422496 5.392473 7.024419 42 H 4.988066 2.864141 3.752885 6.272107 5.569385 43 H 4.950297 5.421947 7.181671 5.813769 3.495943 44 H 6.467500 4.458298 4.880758 7.254567 7.021125 45 H 6.338518 6.921058 8.607439 6.861617 4.845915 46 H 4.583211 5.063633 6.148117 4.728109 3.726666 47 H 8.289256 8.742853 10.415735 8.629929 6.866033 48 H 7.054674 7.380741 8.513483 7.064929 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796808 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512651 4.146254 6.839438 4.231983 4.779346 22 C 6.655690 7.280753 1.367527 8.011135 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769915 1.475711 9.254221 9.142751 25 C 4.684826 4.171941 7.311836 5.296242 4.834830 26 C 9.124262 9.134444 2.510006 10.489527 10.501686 27 C 8.074000 7.529426 2.484058 9.380443 8.907533 28 C 10.313602 10.123246 3.780473 11.671553 11.503345 29 C 9.392818 8.694987 3.763681 10.681037 10.061435 30 C 10.435248 9.928400 4.269682 11.759944 11.305615 31 C 11.782999 11.147787 5.704832 13.092675 12.514535 32 H 2.751528 3.851420 4.310059 3.981733 4.821660 33 H 4.138268 4.472276 3.620154 5.461276 5.724229 34 H 2.923650 4.159917 4.699415 4.202540 5.157465 35 H 4.563980 3.834155 4.110209 5.585841 4.990181 36 H 3.375097 3.006840 5.356554 4.162111 3.855514 37 H 4.556884 4.632059 4.321605 5.525395 5.585753 38 H 3.997446 2.872093 4.913255 5.045398 4.186476 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413927 4.632977 7.091055 4.060344 5.146437 43 H 7.572997 8.317818 2.212377 8.918184 9.575196 44 H 5.569294 4.710963 8.037667 6.064270 5.265051 45 H 9.262121 9.535483 2.740314 10.628006 10.875576 46 H 7.297116 6.558673 2.673345 8.561391 7.928419 47 H 11.252922 11.158228 4.654763 12.618531 12.536045 48 H 9.718185 8.765729 4.630847 10.952552 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793363 8.844420 0.000000 24 C 7.843508 2.537864 9.783527 0.000000 25 C 2.091330 7.716202 5.337617 8.016054 0.000000 26 C 8.969225 3.031490 11.090754 1.400543 9.219354 27 C 7.912483 3.763495 9.721803 1.400290 7.723231 28 C 9.999775 4.411582 12.189339 2.421708 10.038473 29 C 9.060356 4.946473 10.952174 2.422041 8.678594 30 C 10.041764 5.207869 12.127890 2.794155 9.794212 31 C 11.273812 6.619061 13.399595 4.229327 10.874865 32 H 4.832755 4.221058 4.846768 5.693994 5.970477 33 H 3.238880 3.841734 6.110487 4.618071 3.884570 34 H 2.644493 4.519784 5.146228 5.958065 4.136263 35 H 6.343521 4.880738 5.735014 4.918797 6.513619 36 H 6.019829 5.791750 4.337324 6.413450 6.495759 37 H 6.910561 4.656937 5.955572 5.393415 7.551920 38 H 3.704532 5.656329 5.087187 5.589051 3.184291 39 H 4.595401 7.261742 3.369127 7.389948 4.182205 40 H 4.722686 8.516349 2.161401 9.973852 6.027002 41 H 5.583608 9.420756 2.144272 9.812072 5.308403 42 H 1.080324 6.936068 4.875500 8.214222 3.150689 43 H 7.627233 1.079887 9.814686 2.942652 8.520804 44 H 3.135597 8.553207 5.900961 8.606023 1.080414 45 H 9.184838 2.744477 11.344374 2.162215 9.659736 46 H 7.222669 4.025591 8.807578 2.146609 6.914241 47 H 10.899907 5.074693 13.184830 3.404348 11.001023 48 H 9.327747 5.884768 11.093451 3.405004 8.708066 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149490 8.073725 7.527959 8.391102 33 H 5.758143 4.829170 6.832901 6.067827 6.966354 34 H 7.024213 6.363412 8.231548 7.673546 8.518259 35 H 6.212566 4.762647 7.163982 5.943223 7.049106 36 H 7.669860 6.423357 8.738991 7.662062 8.736747 37 H 6.492385 5.654783 7.606865 6.901404 7.786406 38 H 6.948541 5.178345 7.790324 6.254779 7.490012 39 H 8.782990 6.971436 9.664036 8.044328 9.336834 40 H 11.151140 10.207646 12.381899 11.535500 12.558991 41 H 11.193818 9.449404 12.122712 10.524679 11.819564 42 H 9.271602 8.449190 10.384325 9.654662 10.558998 43 H 2.929380 4.299325 4.257793 5.300009 5.282797 44 H 9.813089 8.162651 10.524933 8.998921 10.153800 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280774 3.311168 0.000000 34 H 9.882584 2.593377 1.778220 0.000000 35 H 8.298450 3.058451 4.284254 4.731334 0.000000 36 H 10.024461 2.492503 4.744049 4.530422 1.775871 37 H 9.105297 2.474291 4.898213 4.856638 1.774414 38 H 8.657068 4.034873 2.572958 3.479161 3.481824 39 H 10.487247 4.307466 4.508506 4.617105 3.520601 40 H 13.918437 4.511658 6.141411 4.677972 6.461238 41 H 12.964921 5.797726 6.571340 6.157237 5.546253 42 H 11.839276 4.756536 3.631925 2.540548 6.742442 43 H 6.622695 5.156362 4.672045 5.294015 5.938842 44 H 11.139292 6.907508 4.774858 5.187931 7.120440 45 H 4.583611 6.828083 6.012626 7.077003 6.644771 46 H 4.597285 5.590127 4.284247 5.828464 3.961210 47 H 2.675854 8.947499 7.747391 9.089518 8.164015 48 H 2.675816 8.060178 6.518641 8.176614 6.188577 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815873 0.000000 39 H 3.153421 4.692142 2.393192 0.000000 40 H 4.969723 6.178755 6.022912 4.948357 0.000000 41 H 4.520722 6.287310 4.733354 2.493877 4.298097 42 H 6.245873 7.042959 4.521949 5.253643 4.319438 43 H 6.830310 5.623532 6.644814 8.319556 9.356134 44 H 7.183503 8.308042 3.708115 4.556729 6.825967 45 H 7.949670 6.654978 7.500384 9.294677 11.201848 46 H 5.632040 5.100521 4.219825 5.944618 9.440902 47 H 9.706851 8.492752 8.836562 10.724856 13.291613 48 H 7.932568 7.349186 6.310246 8.009610 11.864301 41 42 43 44 45 41 H 0.000000 42 H 6.041439 0.000000 43 H 10.463957 7.607146 0.000000 44 H 5.538937 4.166622 9.360795 0.000000 45 H 11.637312 9.365325 2.295174 10.335205 0.000000 46 H 8.426309 7.828633 4.766026 7.323565 4.294959 47 H 13.175713 11.237852 4.714514 11.497750 2.454782 48 H 10.460257 10.015614 6.315939 8.905188 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975377087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554218565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2901 1144. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000567 -0.000003483 -0.000002315 2 9 0.000000395 -0.000002287 -0.000000367 3 9 -0.000000347 0.000002024 0.000000474 4 8 -0.000000306 0.000001633 0.000000609 5 7 0.000000249 -0.000000876 0.000003405 6 7 -0.000000066 -0.000000387 -0.000001631 7 7 -0.000000069 0.000000547 0.000004164 8 7 0.000000215 -0.000000773 0.000005716 9 7 -0.000000354 0.000001937 -0.000000580 10 6 -0.000000002 0.000000173 0.000000182 11 6 0.000000023 -0.000000379 -0.000001767 12 6 0.000000272 -0.000001349 0.000001535 13 6 -0.000000092 0.000000659 0.000000240 14 6 -0.000000270 0.000001169 -0.000003088 15 6 0.000000264 -0.000001253 -0.000001925 16 6 0.000000092 -0.000000570 -0.000000077 17 6 -0.000000408 0.000002408 0.000000606 18 6 0.000000181 -0.000001535 -0.000001839 19 6 0.000000019 -0.000000163 0.000000032 20 6 -0.000000493 0.000002898 0.000000682 21 6 0.000000398 -0.000001694 0.000004181 22 6 0.000000519 -0.000003316 -0.000002116 23 6 -0.000000265 0.000001596 0.000000419 24 6 0.000000155 -0.000000804 -0.000001558 25 6 0.000000048 0.000000696 0.000005621 26 6 0.000000306 -0.000001756 -0.000002026 27 6 -0.000000169 0.000000882 -0.000000885 28 6 0.000000146 -0.000001061 -0.000001822 29 6 -0.000000236 0.000001602 -0.000000577 30 6 -0.000000149 0.000000610 -0.000001052 31 6 -0.000000285 0.000001346 -0.000000778 32 1 0.000000198 -0.000001393 -0.000002184 33 1 0.000000291 -0.000001505 0.000001628 34 1 0.000000485 -0.000002570 0.000001090 35 1 -0.000000445 0.000002186 -0.000002740 36 1 -0.000000378 0.000001757 -0.000003072 37 1 -0.000000223 0.000000705 -0.000004469 38 1 -0.000000279 0.000001810 0.000001930 39 1 -0.000000572 0.000003420 0.000000811 40 1 0.000000205 -0.000001173 -0.000000183 41 1 -0.000000726 0.000004255 0.000000959 42 1 0.000000603 -0.000002867 0.000003766 43 1 0.000000726 -0.000004408 -0.000002335 44 1 -0.000000149 0.000001652 0.000006620 45 1 0.000000483 -0.000003085 -0.000002643 46 1 -0.000000311 0.000001648 -0.000000469 47 1 0.000000270 -0.000001841 -0.000002173 48 1 -0.000000518 0.000002916 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001825 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 0.000000026 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 65 DE= 4.55D-13 DEPred=-4.00D-11 R=-1.14D-02 Trust test=-1.14D-02 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00231 0.00308 0.00364 0.00537 0.00584 Eigenvalues --- 0.00754 0.00918 0.01226 0.01476 0.01548 Eigenvalues --- 0.01695 0.01854 0.01934 0.02079 0.02102 Eigenvalues --- 0.02148 0.02160 0.02166 0.02196 0.02207 Eigenvalues --- 0.02214 0.02216 0.02219 0.02247 0.02260 Eigenvalues --- 0.02274 0.02287 0.02301 0.02320 0.02474 Eigenvalues --- 0.02516 0.02566 0.02711 0.03446 0.03888 Eigenvalues --- 0.04956 0.05173 0.05301 0.05567 0.05612 Eigenvalues --- 0.05690 0.06005 0.06508 0.06568 0.07102 Eigenvalues --- 0.07697 0.08268 0.08379 0.09347 0.12342 Eigenvalues --- 0.14605 0.15305 0.15475 0.15957 0.15984 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16030 0.16079 0.16154 0.16420 0.17149 Eigenvalues --- 0.17499 0.19462 0.21091 0.21968 0.22207 Eigenvalues --- 0.22794 0.23051 0.23266 0.23886 0.24038 Eigenvalues --- 0.24199 0.24717 0.24878 0.25006 0.25226 Eigenvalues --- 0.25273 0.25844 0.25977 0.26577 0.27299 Eigenvalues --- 0.28366 0.28977 0.29760 0.30665 0.31933 Eigenvalues --- 0.32436 0.32731 0.33467 0.34512 0.34519 Eigenvalues --- 0.34569 0.34650 0.34803 0.34867 0.35072 Eigenvalues --- 0.35442 0.35490 0.35547 0.35596 0.35650 Eigenvalues --- 0.35729 0.35805 0.36035 0.36065 0.36202 Eigenvalues --- 0.36413 0.40282 0.41499 0.41971 0.42644 Eigenvalues --- 0.43098 0.43521 0.44261 0.45813 0.46236 Eigenvalues --- 0.46533 0.46839 0.47523 0.47751 0.47914 Eigenvalues --- 0.47960 0.49077 0.49898 0.50013 0.52008 Eigenvalues --- 0.52425 0.53568 0.55088 0.56387 0.61277 Eigenvalues --- 0.64455 0.65385 1.28848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.40298654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80492 0.19508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 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0.00000 1.92753 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 0.00000 1.92095 A58 2.11084 0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 -0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 -0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 0.00000 2.08481 A65 2.07749 -0.00000 -0.00000 0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A71 2.07405 0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 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0.00000 -0.75758 D7 1.35556 0.00000 0.00000 0.00000 0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02788 -0.00000 -0.00000 -0.00000 -0.00000 -1.02789 D11 1.05852 0.00000 -0.00000 -0.00000 -0.00000 1.05852 D12 3.12160 -0.00000 -0.00000 -0.00000 -0.00000 3.12160 D13 1.97350 -0.00000 -0.00000 -0.00000 -0.00000 1.97349 D14 -2.22329 0.00000 -0.00000 -0.00000 -0.00000 -2.22329 D15 -0.16021 -0.00000 -0.00000 -0.00000 -0.00000 -0.16021 D16 -0.01597 -0.00000 -0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 -0.00000 -0.00000 -0.00000 -0.00000 3.13219 D18 -3.02905 -0.00000 -0.00000 -0.00000 -0.00000 -3.02905 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D21 -3.13792 -0.00000 -0.00000 0.00000 0.00000 -3.13792 D22 0.00219 -0.00000 -0.00000 -0.00000 -0.00000 0.00219 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 -0.00000 -0.00000 -0.00000 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D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 -0.00000 0.00000 0.00000 0.00287 D80 -3.13719 -0.00000 -0.00000 0.00000 0.00000 -3.13719 D81 0.00045 -0.00000 -0.00000 0.00000 0.00000 0.00045 D82 -3.14077 -0.00000 -0.00000 0.00000 0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92623 -0.00000 -0.00000 -0.00000 -0.00000 -2.92624 D90 0.21698 -0.00000 -0.00000 -0.00000 -0.00000 0.21698 D91 0.23001 -0.00000 -0.00000 -0.00000 -0.00001 0.23001 D92 -2.90996 -0.00000 -0.00000 -0.00000 -0.00001 -2.90996 D93 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 0.00000 -0.00000 0.02399 D103 0.00931 0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 0.00000 -0.00000 -3.11922 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00493 D121 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.057117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700887 2.596250 2 9 0 -3.549672 -1.000741 1.766273 3 9 0 -6.991793 -0.957075 -1.399285 4 8 0 -0.814824 0.236770 -1.265394 5 7 0 -2.119574 2.019193 0.700770 6 7 0 1.555877 -1.052532 0.249818 7 7 0 -1.849180 2.725831 -0.421476 8 7 0 -3.659163 3.572176 0.623351 9 7 0 8.633504 0.989678 -1.670671 10 6 0 -1.514223 -0.222249 -0.134408 11 6 0 -0.878660 -1.580659 0.289014 12 6 0 -1.367553 0.817610 1.004268 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819001 -2.561789 -0.886265 15 6 0 0.489606 -1.408123 0.897898 16 6 0 -3.943030 -0.806591 0.487183 17 6 0 -3.470919 -0.247089 -1.766972 18 6 0 2.659172 -0.984099 1.074750 19 6 0 -5.286095 -0.988988 0.207898 20 6 0 -4.810050 -0.419448 -2.100331 21 6 0 -3.204234 2.529792 1.300476 22 6 0 2.417777 -1.300084 2.383189 23 6 0 -5.695330 -0.787497 -1.100851 24 6 0 3.954253 -0.573955 0.498319 25 6 0 -2.799534 3.644630 -0.422028 26 6 0 5.152424 -0.726669 1.207251 27 6 0 3.990774 -0.017015 -0.785930 28 6 0 6.357908 -0.324138 0.655488 29 6 0 5.190849 0.387018 -1.349285 30 6 0 6.380031 0.235814 -0.627370 31 6 0 7.626267 0.652445 -1.204462 32 1 0 -1.530053 -1.997430 1.061947 33 1 0 -0.313455 1.081789 1.108052 34 1 0 -1.735767 0.429445 1.952768 35 1 0 -0.160518 -2.178909 -1.666708 36 1 0 -1.815208 -2.714695 -1.308029 37 1 0 -0.436361 -3.526944 -0.546325 38 1 0 -1.012988 1.183516 -1.365897 39 1 0 -2.758180 0.034117 -2.532323 40 1 0 -5.982966 -1.275841 0.984920 41 1 0 -5.163929 -0.272662 -3.113427 42 1 0 -3.613657 2.120705 2.212682 43 1 0 3.102709 -1.306888 3.218041 44 1 0 -2.867075 4.390570 -1.200684 45 1 0 5.152888 -1.174240 2.194818 46 1 0 3.064531 0.097277 -1.336284 47 1 0 7.280873 -0.447177 1.210436 48 1 0 5.210542 0.819892 -2.342980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599733 4.266360 6.292704 0.000000 5 N 5.073783 3.507203 6.083330 2.957228 0.000000 6 N 2.560109 5.326252 8.705821 3.094898 4.811216 7 N 5.960535 4.643841 6.400498 2.824449 1.353472 8 N 7.159359 4.714851 5.975917 4.773107 2.188169 9 N 9.347972 12.814216 15.748441 9.486940 11.059490 10 C 3.851019 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372567 2.392343 3.829927 12 C 3.663075 2.940867 6.368567 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920841 4.114534 6.398566 2.824127 5.019518 15 C 1.745011 4.151603 7.839121 3.014472 4.311981 16 C 5.234332 1.352219 3.588365 3.734407 3.369816 17 C 6.251442 3.613587 3.610516 2.746004 3.612744 18 C 2.534319 6.247258 9.963067 4.362963 5.656504 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586044 21 C 5.943034 3.577843 5.813136 4.189381 1.340465 22 C 1.715535 6.006716 10.147155 5.111143 5.868193 23 C 7.497852 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622253 11.115916 5.148986 6.607327 25 C 7.097811 5.189493 6.301250 4.032846 2.089274 26 C 4.705541 8.724340 12.422927 6.530715 7.789624 27 C 4.968966 8.021209 11.039778 4.836122 6.610051 28 C 6.079533 9.992586 13.521731 7.446643 8.795508 29 C 6.287214 9.382392 12.256665 6.008138 7.765887 30 C 6.759385 10.288712 13.447100 7.223089 8.785652 31 C 8.190408 11.681606 14.707691 8.451540 10.023938 32 H 2.775223 2.359730 6.080346 3.304500 4.075689 33 H 3.334306 3.904265 7.419157 2.568788 2.075252 34 H 3.346360 2.317426 6.386274 3.352882 2.059637 35 H 4.388041 4.965864 6.944833 2.534695 5.202588 36 H 4.787517 3.923944 5.467594 3.116686 5.151466 37 H 3.827485 4.628446 7.092633 3.850434 5.928582 38 H 5.212857 4.584346 6.350539 0.972470 2.488774 39 H 6.458630 4.491694 4.493296 2.328693 3.847237 40 H 6.949119 2.570430 2.608405 5.836231 5.085645 41 H 8.353038 5.191087 2.597650 4.752837 5.391548 42 H 5.823242 3.153854 5.825017 4.845583 2.128019 43 H 2.452409 6.815829 11.105900 6.150701 6.683689 44 H 8.043803 6.191527 6.756482 4.633570 3.130130 45 H 4.439174 8.714832 12.667201 7.041136 8.082011 46 H 4.898317 7.387773 10.111640 3.882510 5.892223 47 H 6.780116 10.858918 14.518252 8.493400 9.731966 48 H 7.108274 9.845914 12.367099 6.148680 8.027038 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980265 2.254773 0.000000 9 N 7.612601 10.698662 12.768770 0.000000 10 C 3.203517 2.980902 4.424095 10.334662 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551489 2.430230 3.603360 10.354035 1.549000 13 C 4.652254 3.361870 4.203362 11.780543 1.536038 14 C 3.034566 5.407053 6.926109 10.128083 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509520 4.205695 4.390070 12.886121 2.574282 17 C 5.475843 3.643988 4.509531 12.167823 2.548439 18 C 1.379295 6.027231 7.802869 6.864821 4.411316 19 C 6.842396 5.099841 4.860424 14.184476 3.864204 20 C 6.815353 4.634446 4.967499 13.524030 3.842684 21 C 6.049429 2.199937 1.323639 12.301695 3.533943 22 C 2.314179 6.502388 7.985308 7.766084 4.791727 23 C 7.380688 5.253370 5.111320 14.449863 4.328415 24 C 2.458250 6.739024 8.670071 5.389328 5.516183 25 C 6.440832 1.321879 1.355371 11.803484 4.085033 26 C 3.736043 7.974645 9.821663 4.831790 6.818994 27 C 2.841441 6.462283 8.566791 4.832301 5.547216 28 C 4.873871 8.821477 10.748209 3.509340 7.912317 29 C 4.224033 7.476154 9.610371 3.509752 6.841427 30 C 5.069689 8.600144 10.652747 2.595174 7.922883 31 C 6.470819 9.731192 11.799435 1.160001 9.244386 32 H 3.327965 4.961006 5.978794 10.940197 2.140744 33 H 2.964169 2.720437 4.198895 9.368984 2.164732 34 H 3.991393 3.305040 3.917085 10.998407 2.197746 35 H 2.808525 5.334666 7.110546 9.347448 2.830015 36 H 4.068647 5.512391 6.830457 11.091865 2.771330 37 H 3.274992 6.411618 7.883660 10.194434 3.500353 38 H 3.769551 1.992456 4.082284 9.653252 1.934936 39 H 5.247114 3.539390 4.825755 11.464118 2.713513 40 H 7.577890 5.922797 5.388326 15.027506 4.725740 41 H 7.554827 5.217770 5.568717 13.929975 4.711417 42 H 6.375449 3.227746 2.152861 12.897775 3.925032 43 H 3.356744 7.350517 8.732730 7.730680 5.807875 44 H 7.161971 2.101102 2.150413 12.002094 4.923946 45 H 4.091005 8.431162 10.131644 5.633759 7.126145 46 H 2.472613 5.647187 7.818129 5.649925 4.744638 47 H 5.836508 9.802499 11.669801 3.492126 8.900164 48 H 4.856454 7.560718 9.749146 3.492492 7.154461 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837530 4.492080 17 C 3.567253 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411988 5.890262 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860640 5.831852 20 C 4.744809 4.797879 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414213 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193529 6.529442 24 C 4.941083 5.523953 7.021229 5.352804 3.585983 25 C 5.612395 3.475188 4.082790 6.531283 6.171788 26 C 6.160067 6.703440 8.326688 6.588505 4.722494 27 C 5.226076 5.710786 7.009148 5.442415 4.126577 28 C 7.353982 7.817159 9.424486 7.674120 5.972500 29 C 6.587466 6.981207 8.277659 6.710302 5.511266 30 C 7.538429 7.938878 9.403981 7.727850 6.302862 31 C 8.919137 9.262536 10.705728 9.041853 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072734 35 H 2.167598 4.191680 3.541382 1.090545 2.755717 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424311 2.713551 3.780872 3.754883 39 H 3.755003 3.880101 2.130443 3.634371 4.939088 40 H 5.160538 5.068033 3.424298 5.641058 6.474509 41 H 5.625922 5.705837 3.422496 5.392472 7.024419 42 H 4.988065 2.864140 3.752884 6.272106 5.569385 43 H 4.950297 5.421948 7.181672 5.813769 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021125 45 H 6.338519 6.921056 8.607438 6.861619 4.845916 46 H 4.583210 5.063638 6.148118 4.728105 3.726666 47 H 8.289257 8.742852 10.415734 8.629931 6.866033 48 H 7.054673 7.380746 8.513483 7.064926 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146255 6.839439 4.231984 4.779346 22 C 6.655692 7.280753 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900716 7.769914 1.475711 9.254222 9.142749 25 C 4.684828 4.171943 7.311836 5.296244 4.834833 26 C 9.124262 9.134443 2.510006 10.489528 10.501685 27 C 8.074001 7.529425 2.484058 9.380444 8.907532 28 C 10.313603 10.123245 3.780473 11.671553 11.503344 29 C 9.392819 8.694985 3.763681 10.681037 10.061434 30 C 10.435248 9.928398 4.269682 11.759944 11.305613 31 C 11.782999 11.147785 5.704832 13.092675 12.514533 32 H 2.751528 3.851420 4.310059 3.981734 4.821661 33 H 4.138268 4.472276 3.620154 5.461276 5.724229 34 H 2.923650 4.159917 4.699416 4.202541 5.157465 35 H 4.563979 3.834154 4.110209 5.585839 4.990179 36 H 3.375096 3.006840 5.356554 4.162109 3.855513 37 H 4.556883 4.632058 4.321605 5.525395 5.585752 38 H 3.997446 2.872093 4.913255 5.045398 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413926 4.632976 7.091056 4.060344 5.146437 43 H 7.572999 8.317818 2.212377 8.918186 9.575196 44 H 5.569296 4.710965 8.037666 6.064273 5.265054 45 H 9.262121 9.535482 2.740314 10.628006 10.875576 46 H 7.297117 6.558672 2.673345 8.561391 7.928417 47 H 11.252923 11.158227 4.654763 12.618531 12.536044 48 H 9.718186 8.765728 4.630847 10.952552 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888195 0.000000 23 C 4.793364 8.844421 0.000000 24 C 7.843509 2.537864 9.783527 0.000000 25 C 2.091330 7.716202 5.337620 8.016055 0.000000 26 C 8.969224 3.031490 11.090753 1.400543 9.219351 27 C 7.912488 3.763495 9.721802 1.400290 7.723235 28 C 9.999774 4.411582 12.189339 2.421708 10.038471 29 C 9.060360 4.946474 10.952173 2.422041 8.678598 30 C 10.041766 5.207869 12.127889 2.794155 9.794213 31 C 11.273815 6.619062 13.399594 4.229327 10.874866 32 H 4.832755 4.221058 4.846769 5.693994 5.970478 33 H 3.238880 3.841734 6.110487 4.618072 3.884570 34 H 2.644493 4.519785 5.146229 5.958066 4.136263 35 H 6.343521 4.880738 5.735013 4.918797 6.513620 36 H 6.019829 5.791750 4.337322 6.413450 6.495761 37 H 6.910561 4.656936 5.955571 5.393414 7.551921 38 H 3.704532 5.656329 5.087187 5.589050 3.184292 39 H 4.595401 7.261741 3.369127 7.389946 4.182208 40 H 4.722687 8.516351 2.161401 9.973853 6.027004 41 H 5.583609 9.420756 2.144272 9.812071 5.308406 42 H 1.080324 6.936069 4.875500 8.214224 3.150689 43 H 7.627234 1.079887 9.814687 2.942652 8.520804 44 H 3.135597 8.553207 5.900964 8.606023 1.080414 45 H 9.184835 2.744477 11.344374 2.162215 9.659731 46 H 7.222676 4.025592 8.807577 2.146609 6.914248 47 H 10.899905 5.074693 13.184829 3.404348 11.001020 48 H 9.327753 5.884769 11.093450 3.405004 8.708072 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527958 8.391102 33 H 5.758142 4.829175 6.832901 6.067831 6.966356 34 H 7.024213 6.363416 8.231549 7.673549 8.518261 35 H 6.212568 4.762645 7.163983 5.943221 7.049105 36 H 7.669862 6.423355 8.738992 7.662060 8.736746 37 H 6.492387 5.654780 7.606866 6.901401 7.786406 38 H 6.948539 5.178347 7.790322 6.254780 7.490012 39 H 8.782988 6.971434 9.664034 8.044326 9.336832 40 H 11.151141 10.207647 12.381900 11.535500 12.558992 41 H 11.193816 9.449402 12.122710 10.524676 11.819561 42 H 9.271602 8.449194 10.384325 9.654667 10.559001 43 H 2.929379 4.299327 4.257792 5.300010 5.282798 44 H 9.813086 8.162654 10.524930 8.998925 10.153800 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280776 3.311167 0.000000 34 H 9.882586 2.593376 1.778220 0.000000 35 H 8.298449 3.058451 4.284255 4.731335 0.000000 36 H 10.024461 2.492503 4.744049 4.530422 1.775870 37 H 9.105296 2.474291 4.898213 4.856638 1.774414 38 H 8.657068 4.034873 2.572958 3.479161 3.481824 39 H 10.487244 4.307466 4.508506 4.617104 3.520600 40 H 13.918438 4.511659 6.141411 4.677973 6.461236 41 H 12.964918 5.797726 6.571341 6.157238 5.546251 42 H 11.839280 4.756535 3.631925 2.540548 6.742441 43 H 6.622695 5.156362 4.672045 5.294017 5.938842 44 H 11.139292 6.907509 4.774858 5.187931 7.120442 45 H 4.583611 6.828084 6.012623 7.077002 6.644774 46 H 4.597285 5.590126 4.284254 5.828469 3.961205 47 H 2.675855 8.947500 7.747390 9.089517 8.164016 48 H 2.675816 8.060177 6.518647 8.176619 6.188573 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815873 0.000000 39 H 3.153421 4.692141 2.393192 0.000000 40 H 4.969721 6.178754 6.022911 4.948357 0.000000 41 H 4.520721 6.287309 4.733353 2.493877 4.298097 42 H 6.245872 7.042958 4.521949 5.253643 4.319438 43 H 6.830310 5.623532 6.644814 8.319555 9.356136 44 H 7.183505 8.308043 3.708117 4.556732 6.825969 45 H 7.949672 6.654982 7.500382 9.294675 11.201849 46 H 5.632037 5.100516 4.219828 5.944616 9.440903 47 H 9.706853 8.492755 8.836560 10.724854 13.291613 48 H 7.932565 7.349181 6.310249 8.009608 11.864301 41 42 43 44 45 41 H 0.000000 42 H 6.041439 0.000000 43 H 10.463957 7.607148 0.000000 44 H 5.538941 4.166622 9.360794 0.000000 45 H 11.637311 9.365323 2.295172 10.335199 0.000000 46 H 8.426307 7.828640 4.766027 7.323571 4.294959 47 H 13.175711 11.237851 4.714514 11.497745 2.454781 48 H 10.460254 10.015620 6.315941 8.905194 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974288927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553130444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 815 242. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003550 -0.000002338 2 9 0.000000406 -0.000002287 -0.000000367 3 9 -0.000000354 0.000002030 0.000000480 4 8 -0.000000273 0.000001707 0.000000642 5 7 0.000000165 -0.000000895 0.000003315 6 7 -0.000000065 -0.000000447 -0.000001624 7 7 0.000000062 0.000000576 0.000004146 8 7 0.000000265 -0.000000764 0.000005785 9 7 -0.000000355 0.000001949 -0.000000572 10 6 -0.000000047 0.000000165 0.000000175 11 6 0.000000021 -0.000000369 -0.000001747 12 6 0.000000273 -0.000001348 0.000001505 13 6 -0.000000118 0.000000678 0.000000248 14 6 -0.000000267 0.000001167 -0.000003091 15 6 0.000000282 -0.000001189 -0.000001920 16 6 0.000000084 -0.000000556 -0.000000093 17 6 -0.000000397 0.000002410 0.000000625 18 6 0.000000142 -0.000001567 -0.000001870 19 6 0.000000032 -0.000000157 0.000000045 20 6 -0.000000503 0.000002899 0.000000681 21 6 0.000000412 -0.000001663 0.000004244 22 6 0.000000522 -0.000003259 -0.000002077 23 6 -0.000000260 0.000001590 0.000000409 24 6 0.000000169 -0.000000808 -0.000001561 25 6 -0.000000036 0.000000564 0.000005574 26 6 0.000000337 -0.000001808 -0.000002031 27 6 -0.000000181 0.000000939 -0.000000894 28 6 0.000000154 -0.000001092 -0.000001844 29 6 -0.000000243 0.000001642 -0.000000548 30 6 -0.000000146 0.000000616 -0.000001049 31 6 -0.000000289 0.000001333 -0.000000782 32 1 0.000000200 -0.000001397 -0.000002189 33 1 0.000000286 -0.000001490 0.000001627 34 1 0.000000483 -0.000002575 0.000001089 35 1 -0.000000445 0.000002183 -0.000002737 36 1 -0.000000370 0.000001758 -0.000003066 37 1 -0.000000222 0.000000706 -0.000004469 38 1 -0.000000265 0.000001804 0.000001929 39 1 -0.000000595 0.000003401 0.000000805 40 1 0.000000200 -0.000001169 -0.000000183 41 1 -0.000000728 0.000004254 0.000000956 42 1 0.000000598 -0.000002855 0.000003773 43 1 0.000000728 -0.000004395 -0.000002334 44 1 -0.000000147 0.000001639 0.000006617 45 1 0.000000483 -0.000003121 -0.000002661 46 1 -0.000000318 0.000001673 -0.000000451 47 1 0.000000271 -0.000001874 -0.000002187 48 1 -0.000000526 0.000002954 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000041 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= -1.46D-11 DEPred=-2.06D-12 R= 7.07D+00 Trust test= 7.07D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00315 0.00378 0.00488 0.00601 Eigenvalues --- 0.00745 0.00925 0.01185 0.01486 0.01550 Eigenvalues --- 0.01706 0.01862 0.01932 0.02089 0.02102 Eigenvalues --- 0.02149 0.02162 0.02168 0.02196 0.02208 Eigenvalues --- 0.02214 0.02217 0.02221 0.02247 0.02260 Eigenvalues --- 0.02275 0.02288 0.02303 0.02320 0.02472 Eigenvalues --- 0.02518 0.02570 0.02711 0.03523 0.03895 Eigenvalues --- 0.04960 0.05164 0.05329 0.05581 0.05612 Eigenvalues --- 0.05690 0.06043 0.06484 0.06576 0.07058 Eigenvalues --- 0.07703 0.08309 0.08407 0.09352 0.12321 Eigenvalues --- 0.14717 0.15177 0.15585 0.15917 0.15977 Eigenvalues --- 0.15990 0.16000 0.16002 0.16006 0.16006 Eigenvalues --- 0.16031 0.16075 0.16151 0.16433 0.17127 Eigenvalues --- 0.17501 0.19479 0.21200 0.21960 0.22268 Eigenvalues --- 0.22799 0.23216 0.23357 0.23898 0.23983 Eigenvalues --- 0.24253 0.24733 0.24870 0.24992 0.25131 Eigenvalues --- 0.25288 0.25865 0.25990 0.26548 0.27386 Eigenvalues --- 0.28377 0.28992 0.29775 0.30460 0.31928 Eigenvalues --- 0.32565 0.32634 0.33737 0.34515 0.34518 Eigenvalues --- 0.34556 0.34623 0.34705 0.34872 0.35104 Eigenvalues --- 0.35421 0.35490 0.35540 0.35598 0.35661 Eigenvalues --- 0.35747 0.35796 0.36026 0.36064 0.36205 Eigenvalues --- 0.36391 0.40369 0.41471 0.41973 0.42647 Eigenvalues --- 0.43080 0.43499 0.44393 0.45933 0.46297 Eigenvalues --- 0.46554 0.46826 0.47475 0.47742 0.47882 Eigenvalues --- 0.47959 0.49177 0.49987 0.50151 0.51896 Eigenvalues --- 0.52420 0.53575 0.55075 0.56405 0.61227 Eigenvalues --- 0.64305 0.65481 1.28675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.13389780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36845 0.63155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 -0.00000 2.55532 R4 2.53437 0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 0.00000 1.91106 A5 2.26768 0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A19 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 -0.00000 0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 -0.00000 0.00000 2.06024 A44 2.09035 -0.00000 -0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 -0.00000 -0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 -0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 -0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 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3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 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=-2.910467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700891 2.596249 2 9 0 -3.549671 -1.000739 1.766274 3 9 0 -6.991794 -0.957071 -1.399280 4 8 0 -0.814824 0.236768 -1.265396 5 7 0 -2.119572 2.019192 0.700767 6 7 0 1.555877 -1.052533 0.249817 7 7 0 -1.849180 2.725829 -0.421481 8 7 0 -3.659160 3.572176 0.623350 9 7 0 8.633503 0.989685 -1.670667 10 6 0 -1.514223 -0.222250 -0.134409 11 6 0 -0.878660 -1.580660 0.289013 12 6 0 -1.367551 0.817610 1.004266 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819002 -2.561791 -0.886265 15 6 0 0.489606 -1.408125 0.897897 16 6 0 -3.943029 -0.806589 0.487184 17 6 0 -3.470920 -0.247090 -1.766972 18 6 0 2.659172 -0.984101 1.074749 19 6 0 -5.286095 -0.988985 0.207901 20 6 0 -4.810052 -0.419448 -2.100329 21 6 0 -3.204230 2.529794 1.300474 22 6 0 2.417776 -1.300087 2.383188 23 6 0 -5.695331 -0.787495 -1.100848 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799534 3.644628 -0.422032 26 6 0 5.152424 -0.726672 1.207250 27 6 0 3.990773 -0.017011 -0.785927 28 6 0 6.357907 -0.324139 0.655488 29 6 0 5.190848 0.387024 -1.349282 30 6 0 6.380030 0.235817 -0.627368 31 6 0 7.626266 0.652450 -1.204458 32 1 0 -1.530054 -1.997431 1.061947 33 1 0 -0.313453 1.081788 1.108048 34 1 0 -1.735764 0.429445 1.952766 35 1 0 -0.160518 -2.178912 -1.666709 36 1 0 -1.815209 -2.714696 -1.308029 37 1 0 -0.436363 -3.526946 -0.546325 38 1 0 -1.012988 1.183513 -1.365900 39 1 0 -2.758182 0.034115 -2.532324 40 1 0 -5.982966 -1.275837 0.984924 41 1 0 -5.163932 -0.272662 -3.113425 42 1 0 -3.613651 2.120708 2.212682 43 1 0 3.102708 -1.306891 3.218040 44 1 0 -2.867076 4.390567 -1.200689 45 1 0 5.152888 -1.174246 2.194816 46 1 0 3.064530 0.097283 -1.336281 47 1 0 7.280873 -0.447180 1.210436 48 1 0 5.210540 0.819901 -2.342976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599734 4.266360 6.292704 0.000000 5 N 5.073785 3.507203 6.083329 2.957228 0.000000 6 N 2.560109 5.326250 8.705821 3.094898 4.811214 7 N 5.960538 4.643839 6.400494 2.824448 1.353472 8 N 7.159360 4.714850 5.975915 4.773107 2.188169 9 N 9.347972 12.814213 15.748441 9.486939 11.059485 10 C 3.851020 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372567 2.392343 3.829927 12 C 3.663076 2.940867 6.368567 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920840 4.114535 6.398568 2.824126 5.019518 15 C 1.745011 4.151602 7.839121 3.014473 4.311980 16 C 5.234332 1.352219 3.588365 3.734407 3.369815 17 C 6.251443 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247256 9.963067 4.362963 5.656503 19 C 6.542719 2.333202 2.343813 4.864702 4.395329 20 C 7.400209 4.108172 2.353828 4.133954 4.586043 21 C 5.943035 3.577843 5.813135 4.189382 1.340465 22 C 1.715535 6.006714 10.147154 5.111144 5.868193 23 C 7.497852 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622251 11.115916 5.148986 6.607325 25 C 7.097813 5.189491 6.301246 4.032845 2.089274 26 C 4.705541 8.724338 12.422927 6.530716 7.789623 27 C 4.968966 8.021206 11.039778 4.836121 6.610046 28 C 6.079533 9.992584 13.521731 7.446643 8.795505 29 C 6.287214 9.382390 12.256666 6.008137 7.765881 30 C 6.759385 10.288709 13.447100 7.223089 8.785648 31 C 8.190408 11.681603 14.707692 8.451539 10.023933 32 H 2.775223 2.359730 6.080345 3.304500 4.075689 33 H 3.334309 3.904265 7.419157 2.568787 2.075252 34 H 3.346360 2.317426 6.386274 3.352882 2.059637 35 H 4.388040 4.965865 6.944836 2.534695 5.202587 36 H 4.787516 3.923945 5.467596 3.116685 5.151466 37 H 3.827483 4.628446 7.092635 3.850434 5.928582 38 H 5.212859 4.584346 6.350539 0.972470 2.488775 39 H 6.458631 4.491694 4.493296 2.328693 3.847237 40 H 6.949118 2.570430 2.608405 5.836231 5.085644 41 H 8.353038 5.191087 2.597650 4.752837 5.391547 42 H 5.823242 3.153855 5.825019 4.845584 2.128019 43 H 2.452409 6.815827 11.105899 6.150703 6.683689 44 H 8.043806 6.191525 6.756476 4.633570 3.130130 45 H 4.439174 8.714831 12.667201 7.041137 8.082011 46 H 4.898317 7.387770 10.111641 3.882508 5.892216 47 H 6.780116 10.858916 14.518252 8.493400 9.731964 48 H 7.108274 9.845911 12.367100 6.148678 8.027031 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980263 2.254773 0.000000 9 N 7.612601 10.698658 12.768764 0.000000 10 C 3.203516 2.980901 4.424095 10.334660 0.000000 11 C 2.491470 4.471304 5.864698 10.046306 1.558366 12 C 3.551486 2.430230 3.603360 10.354030 1.549000 13 C 4.652253 3.361868 4.203362 11.780542 1.536038 14 C 3.034567 5.407052 6.926109 10.128085 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205693 4.390069 12.886119 2.574282 17 C 5.475844 3.643986 4.509530 12.167823 2.548439 18 C 1.379295 6.027231 7.802867 6.864821 4.411315 19 C 6.842395 5.099838 4.860422 14.184475 3.864204 20 C 6.815353 4.634443 4.967498 13.524032 3.842684 21 C 6.049427 2.199937 1.323639 12.301688 3.533944 22 C 2.314179 6.502390 7.985307 7.766083 4.791727 23 C 7.380688 5.253367 5.111319 14.449863 4.328415 24 C 2.458250 6.739023 8.670068 5.389328 5.516182 25 C 6.440831 1.321879 1.355371 11.803480 4.085033 26 C 3.736042 7.974646 9.821662 4.831790 6.818993 27 C 2.841442 6.462278 8.566785 4.832301 5.547214 28 C 4.873871 8.821476 10.748207 3.509339 7.912317 29 C 4.224033 7.476149 9.610365 3.509752 6.841426 30 C 5.069689 8.600142 10.652742 2.595174 7.922882 31 C 6.470820 9.731188 11.799429 1.160001 9.244384 32 H 3.327965 4.961006 5.978794 10.940197 2.140744 33 H 2.964166 2.720438 4.198895 9.368978 2.164732 34 H 3.991390 3.305040 3.917085 10.998401 2.197746 35 H 2.808525 5.334665 7.110547 9.347450 2.830015 36 H 4.068647 5.512389 6.830457 11.091867 2.771330 37 H 3.274994 6.411617 7.883660 10.194438 3.500353 38 H 3.769551 1.992456 4.082285 9.653250 1.934936 39 H 5.247115 3.539388 4.825755 11.464120 2.713513 40 H 7.577889 5.922794 5.388324 15.027505 4.725740 41 H 7.554828 5.217767 5.568716 13.929977 4.711417 42 H 6.375446 3.227746 2.152861 12.897767 3.925033 43 H 3.356744 7.350519 8.732730 7.730679 5.807875 44 H 7.161970 2.101102 2.150413 12.002091 4.923946 45 H 4.091005 8.431165 10.131644 5.633759 7.126145 46 H 2.472614 5.647181 7.818122 5.649925 4.744636 47 H 5.836507 9.802500 11.669799 3.492125 8.900164 48 H 4.856454 7.560711 9.749138 3.492492 7.154459 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837531 4.492080 17 C 3.567253 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411986 5.890262 4.293295 2.217677 19 C 4.447712 4.387821 2.448947 4.860641 5.831851 20 C 4.744809 4.797879 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456449 6.032858 5.414213 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193530 6.529442 24 C 4.941083 5.523950 7.021228 5.352805 3.585983 25 C 5.612395 3.475188 4.082788 6.531283 6.171788 26 C 6.160067 6.703438 8.326688 6.588505 4.722494 27 C 5.226076 5.710781 7.009147 5.442418 4.126577 28 C 7.353982 7.817157 9.424485 7.674120 5.972500 29 C 6.587467 6.981202 8.277658 6.710305 5.511266 30 C 7.538429 7.938874 9.403980 7.727852 6.302862 31 C 8.919137 9.262531 10.705728 9.041855 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072732 35 H 2.167598 4.191679 3.541383 1.090545 2.755717 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780871 3.754884 39 H 3.755003 3.880101 2.130443 3.634371 4.939089 40 H 5.160538 5.068032 3.424298 5.641059 6.474508 41 H 5.625922 5.705837 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752886 6.272108 5.569384 43 H 4.950297 5.421947 7.181671 5.813769 3.495943 44 H 6.467500 4.458298 4.880758 7.254567 7.021126 45 H 6.338519 6.921056 8.607438 6.861618 4.845915 46 H 4.583211 5.063632 6.148117 4.728108 3.726666 47 H 8.289257 8.742850 10.415734 8.629931 6.866033 48 H 7.054674 7.380739 8.513482 7.064929 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796807 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146255 6.839436 4.231983 4.779347 22 C 6.655690 7.280753 1.367527 8.011135 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769914 1.475711 9.254221 9.142750 25 C 4.684825 4.171941 7.311836 5.296241 4.834830 26 C 9.124261 9.134443 2.510006 10.489527 10.501686 27 C 8.073999 7.529425 2.484058 9.380443 8.907533 28 C 10.313602 10.123245 3.780473 11.671553 11.503345 29 C 9.392818 8.694986 3.763681 10.681037 10.061435 30 C 10.435247 9.928399 4.269682 11.759943 11.305614 31 C 11.782998 11.147786 5.704832 13.092674 12.514534 32 H 2.751528 3.851420 4.310059 3.981733 4.821660 33 H 4.138268 4.472276 3.620152 5.461276 5.724229 34 H 2.923650 4.159918 4.699413 4.202541 5.157465 35 H 4.563980 3.834156 4.110209 5.585841 4.990181 36 H 3.375098 3.006840 5.356555 4.162111 3.855515 37 H 4.556883 4.632059 4.321606 5.525396 5.585753 38 H 3.997445 2.872092 4.913255 5.045398 4.186474 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413928 4.632978 7.091053 4.060346 5.146439 43 H 7.572997 8.317819 2.212377 8.918184 9.575196 44 H 5.569293 4.710962 8.037667 6.064269 5.265050 45 H 9.262121 9.535483 2.740314 10.628005 10.875576 46 H 7.297115 6.558672 2.673345 8.561390 7.928418 47 H 11.252922 11.158227 4.654763 12.618530 12.536044 48 H 9.718184 8.765729 4.630847 10.952551 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793364 8.844420 0.000000 24 C 7.843505 2.537864 9.783527 0.000000 25 C 2.091330 7.716203 5.337616 8.016053 0.000000 26 C 8.969221 3.031490 11.090753 1.400543 9.219352 27 C 7.912482 3.763495 9.721802 1.400290 7.723230 28 C 9.999771 4.411582 12.189339 2.421708 10.038470 29 C 9.060354 4.946474 10.952174 2.422041 8.678593 30 C 10.041760 5.207869 12.127889 2.794155 9.794209 31 C 11.273808 6.619061 13.399594 4.229327 10.874862 32 H 4.832755 4.221058 4.846768 5.693994 5.970477 33 H 3.238880 3.841735 6.110487 4.618069 3.884571 34 H 2.644493 4.519783 5.146229 5.958062 4.136263 35 H 6.343522 4.880738 5.735015 4.918798 6.513620 36 H 6.019830 5.791750 4.337324 6.413451 6.495759 37 H 6.910561 4.656936 5.955572 5.393416 7.551920 38 H 3.704533 5.656330 5.087186 5.589050 3.184292 39 H 4.595402 7.261742 3.369127 7.389947 4.182206 40 H 4.722687 8.516349 2.161401 9.973852 6.027001 41 H 5.583609 9.420756 2.144272 9.812072 5.308402 42 H 1.080324 6.936067 4.875502 8.214219 3.150689 43 H 7.627233 1.079887 9.814686 2.942652 8.520805 44 H 3.135597 8.553209 5.900959 8.606023 1.080414 45 H 9.184834 2.744477 11.344374 2.162215 9.659733 46 H 7.222668 4.025591 8.807577 2.146609 6.914242 47 H 10.899902 5.074693 13.184829 3.404348 11.001020 48 H 9.327745 5.884769 11.093450 3.405004 8.708065 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073725 7.527959 8.391102 33 H 5.758140 4.829168 6.832898 6.067824 6.966351 34 H 7.024210 6.363410 8.231545 7.673543 8.518256 35 H 6.212568 4.762648 7.163983 5.943224 7.049107 36 H 7.669862 6.423358 8.738993 7.662062 8.736748 37 H 6.492388 5.654785 7.606868 6.901406 7.786409 38 H 6.948540 5.178345 7.790322 6.254778 7.490011 39 H 8.782989 6.971435 9.664035 8.044328 9.336833 40 H 11.151140 10.207646 12.381899 11.535499 12.558991 41 H 11.193818 9.449403 12.122711 10.524678 11.819563 42 H 9.271598 8.449187 10.384320 9.654659 10.558994 43 H 2.929380 4.299326 4.257792 5.300010 5.282798 44 H 9.813087 8.162651 10.524931 8.998921 10.153798 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280770 3.311168 0.000000 34 H 9.882581 2.593377 1.778220 0.000000 35 H 8.298451 3.058451 4.284254 4.731334 0.000000 36 H 10.024462 2.492503 4.744048 4.530422 1.775870 37 H 9.105299 2.474290 4.898213 4.856638 1.774414 38 H 8.657067 4.034873 2.572958 3.479162 3.481824 39 H 10.487246 4.307465 4.508506 4.617105 3.520602 40 H 13.918437 4.511658 6.141411 4.677973 6.461238 41 H 12.964920 5.797726 6.571340 6.157238 5.546253 42 H 11.839272 4.756536 3.631925 2.540548 6.742443 43 H 6.622695 5.156362 4.672046 5.294015 5.938841 44 H 11.139289 6.907507 4.774858 5.187931 7.120441 45 H 4.583611 6.828084 6.012623 7.077000 6.644773 46 H 4.597285 5.590127 4.284246 5.828463 3.961210 47 H 2.675854 8.947500 7.747388 9.089514 8.164016 48 H 2.675816 8.060177 6.518639 8.176612 6.188577 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153420 4.692141 2.393191 0.000000 40 H 4.969724 6.178755 6.022911 4.948357 0.000000 41 H 4.520722 6.287310 4.733352 2.493877 4.298097 42 H 6.245874 7.042959 4.521950 5.253645 4.319440 43 H 6.830309 5.623532 6.644815 8.319556 9.356134 44 H 7.183503 8.308042 3.708117 4.556729 6.825965 45 H 7.949671 6.654981 7.500383 9.294676 11.201848 46 H 5.632040 5.100521 4.219825 5.944617 9.440902 47 H 9.706853 8.492756 8.836560 10.724855 13.291612 48 H 7.932568 7.349187 6.310245 8.009609 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463958 7.607145 0.000000 44 H 5.538936 4.166622 9.360797 0.000000 45 H 11.637312 9.365321 2.295173 10.335203 0.000000 46 H 8.426308 7.828632 4.766026 7.323566 4.294959 47 H 13.175712 11.237847 4.714514 11.497747 2.454781 48 H 10.460256 10.015611 6.315940 8.905187 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975756006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554597483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3061 377. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003507 -0.000002311 2 9 0.000000388 -0.000002298 -0.000000359 3 9 -0.000000359 0.000002007 0.000000455 4 8 -0.000000283 0.000001690 0.000000632 5 7 0.000000157 -0.000000906 0.000003343 6 7 -0.000000088 -0.000000466 -0.000001579 7 7 0.000000077 0.000000634 0.000004214 8 7 0.000000238 -0.000000797 0.000005728 9 7 -0.000000392 0.000001894 -0.000000582 10 6 -0.000000045 0.000000167 0.000000171 11 6 0.000000034 -0.000000393 -0.000001732 12 6 0.000000270 -0.000001336 0.000001503 13 6 -0.000000133 0.000000677 0.000000270 14 6 -0.000000270 0.000001175 -0.000003085 15 6 0.000000315 -0.000001181 -0.000001973 16 6 0.000000115 -0.000000541 -0.000000124 17 6 -0.000000402 0.000002431 0.000000630 18 6 0.000000143 -0.000001533 -0.000001886 19 6 0.000000033 -0.000000180 0.000000042 20 6 -0.000000487 0.000002902 0.000000670 21 6 0.000000369 -0.000001737 0.000004182 22 6 0.000000535 -0.000003281 -0.000002097 23 6 -0.000000254 0.000001588 0.000000434 24 6 0.000000151 -0.000000793 -0.000001560 25 6 0.000000026 0.000000656 0.000005608 26 6 0.000000338 -0.000001737 -0.000002003 27 6 -0.000000176 0.000000891 -0.000000913 28 6 0.000000139 -0.000001065 -0.000001775 29 6 -0.000000298 0.000001570 -0.000000598 30 6 -0.000000211 0.000000579 -0.000001018 31 6 -0.000000134 0.000001412 -0.000000834 32 1 0.000000200 -0.000001398 -0.000002189 33 1 0.000000288 -0.000001492 0.000001635 34 1 0.000000475 -0.000002579 0.000001089 35 1 -0.000000447 0.000002186 -0.000002741 36 1 -0.000000375 0.000001753 -0.000003070 37 1 -0.000000219 0.000000705 -0.000004474 38 1 -0.000000267 0.000001810 0.000001931 39 1 -0.000000588 0.000003419 0.000000808 40 1 0.000000202 -0.000001182 -0.000000183 41 1 -0.000000727 0.000004255 0.000000957 42 1 0.000000576 -0.000002880 0.000003759 43 1 0.000000738 -0.000004403 -0.000002331 44 1 -0.000000132 0.000001654 0.000006638 45 1 0.000000475 -0.000003075 -0.000002634 46 1 -0.000000304 0.000001633 -0.000000462 47 1 0.000000272 -0.000001835 -0.000002171 48 1 -0.000000513 0.000002907 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000064 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 67 DE= 4.27D-11 DEPred=-2.91D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 8.28D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00253 0.00312 0.00414 0.00551 0.00645 Eigenvalues --- 0.00747 0.00921 0.01240 0.01478 0.01539 Eigenvalues --- 0.01699 0.01862 0.01943 0.02087 0.02102 Eigenvalues --- 0.02148 0.02161 0.02167 0.02196 0.02209 Eigenvalues --- 0.02215 0.02216 0.02219 0.02247 0.02260 Eigenvalues --- 0.02274 0.02287 0.02305 0.02320 0.02471 Eigenvalues --- 0.02518 0.02564 0.02710 0.03484 0.03888 Eigenvalues --- 0.04960 0.05196 0.05300 0.05559 0.05612 Eigenvalues --- 0.05693 0.05998 0.06500 0.06555 0.07125 Eigenvalues --- 0.07667 0.08318 0.08499 0.09349 0.12370 Eigenvalues --- 0.14620 0.15356 0.15594 0.15975 0.15988 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16031 0.16078 0.16177 0.16447 0.17151 Eigenvalues --- 0.17499 0.19469 0.21030 0.21973 0.22243 Eigenvalues --- 0.22798 0.23041 0.23291 0.23898 0.24060 Eigenvalues --- 0.24220 0.24721 0.24876 0.24996 0.25233 Eigenvalues --- 0.25283 0.25852 0.25998 0.26595 0.27288 Eigenvalues --- 0.28371 0.28951 0.29772 0.30871 0.31982 Eigenvalues --- 0.32479 0.32919 0.33733 0.34515 0.34519 Eigenvalues --- 0.34582 0.34649 0.34806 0.34942 0.35071 Eigenvalues --- 0.35476 0.35490 0.35552 0.35610 0.35652 Eigenvalues --- 0.35734 0.35830 0.36037 0.36083 0.36227 Eigenvalues --- 0.36420 0.40366 0.41609 0.41976 0.42631 Eigenvalues --- 0.43135 0.43540 0.44272 0.45796 0.46513 Eigenvalues --- 0.46607 0.46874 0.47535 0.47738 0.47944 Eigenvalues --- 0.48008 0.49092 0.49897 0.50010 0.52125 Eigenvalues --- 0.52417 0.53574 0.55138 0.56418 0.61379 Eigenvalues --- 0.64748 0.65354 1.29101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.09483819D-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= 2.52653785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 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-3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.942277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700855 2.596255 2 9 0 -3.549684 -1.000771 1.766257 3 9 0 -6.991778 -0.957089 -1.399329 4 8 0 -0.814820 0.236803 -1.265369 5 7 0 -2.119599 2.019193 0.700805 6 7 0 1.555883 -1.052524 0.249818 7 7 0 -1.849196 2.725850 -0.421427 8 7 0 -3.659204 3.572160 0.623387 9 7 0 8.633520 0.989609 -1.670710 10 6 0 -1.514226 -0.222234 -0.134395 11 6 0 -0.878655 -1.580645 0.289016 12 6 0 -1.367572 0.817612 1.004295 13 6 0 -2.998773 -0.433032 -0.467703 14 6 0 -0.818991 -2.561766 -0.886270 15 6 0 0.489610 -1.408106 0.897900 16 6 0 -3.943032 -0.806606 0.487166 17 6 0 -3.470907 -0.247067 -1.766976 18 6 0 2.659177 -0.984084 1.074750 19 6 0 -5.286093 -0.989011 0.207868 20 6 0 -4.810035 -0.419433 -2.100349 21 6 0 -3.204273 2.529772 1.300502 22 6 0 2.417779 -1.300055 2.383192 23 6 0 -5.695320 -0.787504 -1.100882 24 6 0 3.954260 -0.573954 0.498314 25 6 0 -2.799561 3.644638 -0.421980 26 6 0 5.152425 -0.726608 1.207271 27 6 0 3.990792 -0.017091 -0.785968 28 6 0 6.357910 -0.324094 0.655500 29 6 0 5.190869 0.386924 -1.349332 30 6 0 6.380043 0.235779 -0.627393 31 6 0 7.626281 0.652391 -1.204493 32 1 0 -1.530046 -1.997425 1.061946 33 1 0 -0.313477 1.081797 1.108091 34 1 0 -1.735791 0.429432 1.952787 35 1 0 -0.160510 -2.178876 -1.666711 36 1 0 -1.815197 -2.714674 -1.308035 37 1 0 -0.436345 -3.526921 -0.546338 38 1 0 -1.012988 1.183549 -1.365862 39 1 0 -2.758165 0.034156 -2.532318 40 1 0 -5.982970 -1.275881 0.984880 41 1 0 -5.163906 -0.272635 -3.113445 42 1 0 -3.613704 2.120667 2.212697 43 1 0 3.102710 -1.306856 3.218045 44 1 0 -2.867098 4.390589 -1.200626 45 1 0 5.152882 -1.174116 2.194867 46 1 0 3.064554 0.097155 -1.336342 47 1 0 7.280869 -0.447086 1.210469 48 1 0 5.210569 0.819737 -2.343053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447648 0.000000 3 F 8.755593 4.676628 0.000000 4 O 4.599716 4.266360 6.292705 0.000000 5 N 5.073764 3.507209 6.083333 2.957229 0.000000 6 N 2.560109 5.326264 8.705820 3.094897 4.811237 7 N 5.960511 4.643848 6.400506 2.824451 1.353472 8 N 7.159342 4.714854 5.975912 4.773104 2.188169 9 N 9.347974 12.814243 15.748435 9.486946 11.059552 10 C 3.851009 2.891659 5.669537 1.406764 2.467394 11 C 2.834448 3.106910 6.372567 2.392343 3.829927 12 C 3.663057 2.940870 6.368568 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419628 2.855130 14 C 3.920850 4.114522 6.398556 2.824132 5.019519 15 C 1.745011 4.151610 7.839123 3.014465 4.311983 16 C 5.234338 1.352219 3.588364 3.734407 3.369820 17 C 6.251440 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247273 9.963069 4.362955 5.656520 19 C 6.542728 2.333202 2.343813 4.864703 4.395334 20 C 7.400211 4.108172 2.353828 4.133954 4.586044 21 C 5.943020 3.577844 5.813130 4.189378 1.340465 22 C 1.715535 6.006730 10.147160 5.111128 5.868188 23 C 7.497859 3.587439 1.341132 4.989543 4.889724 24 C 3.981577 7.622272 11.115916 5.148983 6.607358 25 C 7.097789 5.189498 6.301253 4.032845 2.089274 26 C 4.705541 8.724353 12.422928 6.530705 7.789625 27 C 4.968969 8.021238 11.039776 4.836134 6.610131 28 C 6.079534 9.992602 13.521730 7.446637 8.795522 29 C 6.287217 9.382423 12.256661 6.008151 7.765971 30 C 6.759387 10.288736 13.447097 7.223092 8.785703 31 C 8.190410 11.681631 14.707686 8.451544 10.023996 32 H 2.775226 2.359727 6.080352 3.304500 4.075685 33 H 3.334279 3.904268 7.419158 2.568787 2.075251 34 H 3.346348 2.317431 6.386276 3.352882 2.059637 35 H 4.388048 4.965854 6.944817 2.534700 5.202590 36 H 4.787524 3.923925 5.467580 3.116696 5.151466 37 H 3.827500 4.628435 7.092625 3.850437 5.928582 38 H 5.212836 4.584348 6.350542 0.972470 2.488775 39 H 6.458625 4.491695 4.493296 2.328694 3.847235 40 H 6.949131 2.570430 2.608404 5.836232 5.085650 41 H 8.353039 5.191087 2.597651 4.752838 5.391547 42 H 5.823233 3.153852 5.825006 4.845579 2.128019 43 H 2.452408 6.815844 11.105907 6.150685 6.683682 44 H 8.043780 6.191533 6.756488 4.633570 3.130130 45 H 4.439173 8.714838 12.667206 7.041121 8.081981 46 H 4.898321 7.387809 10.111638 3.882536 5.892338 47 H 6.780115 10.858930 14.518251 8.493389 9.731963 48 H 7.108278 9.845949 12.367093 6.148701 8.027150 6 7 8 9 10 6 N 0.000000 7 N 5.130423 0.000000 8 N 6.980285 2.254774 0.000000 9 N 7.612600 10.698718 12.768849 0.000000 10 C 3.203524 2.980905 4.424092 10.334678 0.000000 11 C 2.491470 4.471306 5.864695 10.046303 1.558366 12 C 3.551511 2.430230 3.603360 10.354085 1.549000 13 C 4.652257 3.361875 4.203357 11.780550 1.536038 14 C 3.034556 5.407058 6.926104 10.128058 2.553835 15 C 1.297454 4.929527 6.487763 8.869614 2.547014 16 C 5.509526 4.205702 4.390069 12.886135 2.574283 17 C 5.475841 3.643993 4.509522 12.167818 2.548439 18 C 1.379295 6.027237 7.802886 6.864822 4.411319 19 C 6.842400 5.099849 4.860422 14.184485 3.864205 20 C 6.815350 4.634452 4.967490 13.524021 3.842684 21 C 6.049452 2.199937 1.323639 12.301770 3.533940 22 C 2.314179 6.502375 7.985306 7.766087 4.791722 23 C 7.380689 5.253378 5.111315 14.449861 4.328415 24 C 2.458250 6.739045 8.670106 5.389329 5.516191 25 C 6.440848 1.321879 1.355371 11.803552 4.085033 26 C 3.736047 7.974635 9.821666 4.831790 6.818994 27 C 2.841435 6.462358 8.566880 4.832301 5.547238 28 C 4.873875 8.821481 10.748227 3.509340 7.912321 29 C 4.224028 7.476235 9.610470 3.509752 6.841450 30 C 5.069688 8.600189 10.652810 2.595174 7.922897 31 C 6.470818 9.731243 11.799507 1.160002 9.244400 32 H 3.327965 4.961006 5.978789 10.940194 2.140744 33 H 2.964197 2.720435 4.198896 9.369044 2.164732 34 H 3.991417 3.305040 3.917086 10.998460 2.197746 35 H 2.808515 5.334672 7.110543 9.347421 2.830015 36 H 4.068640 5.512398 6.830449 11.091840 2.771331 37 H 3.274977 6.411621 7.883655 10.194395 3.500353 38 H 3.769554 1.992459 4.082282 9.653272 1.934936 39 H 5.247110 3.539393 4.825745 11.464107 2.713514 40 H 7.577896 5.922806 5.388327 15.027520 4.725740 41 H 7.554821 5.217775 5.568706 13.929957 4.711417 42 H 6.375473 3.227746 2.152861 12.897854 3.925027 43 H 3.356744 7.350500 8.732727 7.730688 5.807870 44 H 7.161984 2.101102 2.150413 12.002160 4.923946 45 H 4.091014 8.431122 10.131610 5.633758 7.126139 46 H 2.472601 5.647305 7.818255 5.649925 4.744672 47 H 5.836512 9.802485 11.669799 3.492126 8.900164 48 H 4.856446 7.560833 9.749280 3.492491 7.154491 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910930 3.075411 0.000000 15 C 1.507534 2.900736 3.870977 2.495322 0.000000 16 C 3.166830 3.088446 1.393901 3.837519 4.492085 17 C 3.567254 3.638338 1.394849 3.628516 4.912766 18 C 3.672808 4.412005 5.890265 4.293289 2.217677 19 C 4.447711 4.387823 2.448947 4.860628 5.831855 20 C 4.744810 4.797879 2.438521 4.689564 6.168728 21 C 4.829817 2.528380 3.456442 6.032852 5.414217 22 C 3.915454 4.551346 6.182101 4.770532 2.436309 23 C 5.075544 5.073220 2.792477 5.193519 6.529444 24 C 4.941083 5.523981 7.021233 5.352793 3.585984 25 C 5.612395 3.475187 4.082790 6.531284 6.171787 26 C 6.160072 6.703445 8.326689 6.588515 4.722498 27 C 5.226069 5.710852 7.009160 5.442374 4.126573 28 C 7.353986 7.817175 9.424488 7.674122 5.972503 29 C 6.587460 6.981275 8.277671 6.710262 5.511263 30 C 7.538428 7.938921 9.403988 7.727830 6.302862 31 C 8.919134 9.262583 10.705736 9.041830 7.719960 32 H 1.093361 2.820311 2.635206 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184324 2.624643 34 H 2.746493 1.088993 2.863170 4.224693 3.072742 35 H 2.167598 4.191684 3.541373 1.090545 2.755717 36 H 2.171107 4.245502 2.704237 1.092562 3.447522 37 H 2.163664 4.706018 4.018005 1.092473 2.726278 38 H 3.224505 2.424311 2.713552 3.780876 3.754876 39 H 3.755005 3.880101 2.130443 3.634374 4.939085 40 H 5.160536 5.068035 3.424298 5.641044 6.474514 41 H 5.625923 5.705837 3.422496 5.392468 7.024417 42 H 4.988061 2.864140 3.752875 6.272096 5.569391 43 H 4.950296 5.421943 7.181671 5.813772 3.495943 44 H 6.467501 4.458298 4.880762 7.254570 7.021123 45 H 6.338530 6.921037 8.607436 6.861650 4.845923 46 H 4.583198 5.063732 6.148136 4.728039 3.726659 47 H 8.289262 8.742855 10.415734 8.629944 6.866037 48 H 7.054663 7.380832 8.513499 7.064869 6.144470 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630681 6.796803 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135675 2.424647 0.000000 21 C 3.512648 4.146246 6.839460 4.231980 4.779337 22 C 6.655699 7.280749 1.367527 8.011145 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900727 7.769910 1.475711 9.254229 9.142745 25 C 4.684831 4.171941 7.311846 5.296249 4.834832 26 C 9.124269 9.134438 2.510007 10.489534 10.501681 27 C 8.074018 7.529423 2.484058 9.380455 8.907526 28 C 10.313611 10.123239 3.780474 11.671560 11.503338 29 C 9.392837 8.694983 3.763681 10.681049 10.061427 30 C 10.435262 9.928394 4.269683 11.759953 11.305606 31 C 11.783013 11.147780 5.704833 13.092684 12.514524 32 H 2.751531 3.851427 4.310060 3.981738 4.821669 33 H 4.138270 4.472276 3.620173 5.461278 5.724229 34 H 2.923653 4.159918 4.699439 4.202543 5.157466 35 H 4.563966 3.834145 4.110204 5.585824 4.990166 36 H 3.375079 3.006840 5.356550 4.162091 3.855509 37 H 4.556874 4.632058 4.321597 5.525384 5.585749 38 H 3.997448 2.872094 4.913249 5.045401 4.186476 39 H 3.350832 1.082975 6.587515 3.865994 2.145346 40 H 2.151577 3.865440 8.647539 1.082441 3.409973 41 H 3.839279 2.163303 8.902122 3.399889 1.083115 42 H 3.413918 4.632964 7.091082 4.060335 5.146424 43 H 7.573007 8.317814 2.212378 8.918196 9.575195 44 H 5.569300 4.710965 8.037672 6.064279 5.265056 45 H 9.262125 9.535478 2.740316 10.628011 10.875575 46 H 7.297139 6.558673 2.673345 8.561405 7.928412 47 H 11.252928 11.158221 4.654764 12.618536 12.536038 48 H 9.718207 8.765726 4.630848 10.952565 10.099849 21 22 23 24 25 21 C 0.000000 22 C 6.888198 0.000000 23 C 4.793358 8.844425 0.000000 24 C 7.843547 2.537865 9.783528 0.000000 25 C 2.091330 7.716192 5.337622 8.016081 0.000000 26 C 8.969231 3.031488 11.090754 1.400543 9.219344 27 C 7.912574 3.763501 9.721804 1.400290 7.723318 28 C 9.999797 4.411582 12.189339 2.421708 10.038479 29 C 9.060454 4.946479 10.952174 2.422041 8.678689 30 C 10.041827 5.207873 12.127888 2.794155 9.794265 31 C 11.273884 6.619065 13.399593 4.229328 10.874927 32 H 4.832748 4.221060 4.846776 5.693994 5.970475 33 H 3.238882 3.841727 6.110489 4.618108 3.884569 34 H 2.644493 4.519792 5.146231 5.958100 4.136263 35 H 6.343518 4.880740 5.734997 4.918785 6.513621 36 H 6.019819 5.791752 4.337309 6.413440 6.495762 37 H 6.910555 4.656941 5.955564 5.393396 7.551920 38 H 3.704530 5.656311 5.087189 5.589054 3.184292 39 H 4.595391 7.261732 3.369126 7.389938 4.182203 40 H 4.722686 8.516363 2.161401 9.973865 6.027010 41 H 5.583599 9.420752 2.144272 9.812062 5.308403 42 H 1.080324 6.936079 4.875488 8.214266 3.150689 43 H 7.627235 1.079887 9.814692 2.942655 8.520790 44 H 3.135597 8.553193 5.900969 8.606045 1.080414 45 H 9.184809 2.744469 11.344377 2.162216 9.659690 46 H 7.222796 4.025599 8.807580 2.146609 6.914372 47 H 10.899909 5.074690 13.184829 3.404349 11.001007 48 H 9.327877 5.884776 11.093449 3.405005 8.708201 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527953 8.391101 33 H 5.758146 4.829259 6.832919 6.067916 6.966409 34 H 7.024225 6.363482 8.231570 7.673617 8.518308 35 H 6.212579 4.762597 7.163985 5.943174 7.049083 36 H 7.669871 6.423318 8.738994 7.662021 8.736727 37 H 6.492399 5.654721 7.606866 6.901342 7.786374 38 H 6.948527 5.178381 7.790316 6.254816 7.490027 39 H 8.782979 6.971426 9.664024 8.044317 9.336821 40 H 11.151151 10.207662 12.381910 11.535516 12.559005 41 H 11.193809 9.449389 12.122699 10.524660 11.819547 42 H 9.271616 8.449281 10.384354 9.654761 10.559066 43 H 2.929374 4.299338 4.257792 5.300022 5.282805 44 H 9.813073 8.162735 10.524933 8.999015 10.153849 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280833 3.311159 0.000000 34 H 9.882637 2.593369 1.778220 0.000000 35 H 8.298424 3.058451 4.284264 4.731337 0.000000 36 H 10.024438 2.492502 4.744051 4.530416 1.775870 37 H 9.105260 2.474291 4.898215 4.856635 1.774414 38 H 8.657086 4.034872 2.572957 3.479162 3.481829 39 H 10.487233 4.307474 4.508506 4.617105 3.520596 40 H 13.918451 4.511661 6.141414 4.677977 6.461220 41 H 12.964901 5.797735 6.571340 6.157238 5.546239 42 H 11.839353 4.756526 3.631928 2.540548 6.742435 43 H 6.622703 5.156363 4.672034 5.294021 5.938844 44 H 11.139351 6.907507 4.774856 5.187931 7.120444 45 H 4.583610 6.828094 6.012596 7.076989 6.644807 46 H 4.597284 5.590117 4.284375 5.828558 3.961124 47 H 2.675855 8.947505 7.747391 9.089526 8.164031 48 H 2.675816 8.060169 6.518754 8.176704 6.188506 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980330 4.815876 0.000000 39 H 3.153431 4.692146 2.393192 0.000000 40 H 4.969700 6.178742 6.022914 4.948357 0.000000 41 H 4.520721 6.287309 4.733354 2.493876 4.298097 42 H 6.245855 7.042949 4.521946 5.253631 4.319432 43 H 6.830312 5.623538 6.644794 8.319546 9.356151 44 H 7.183509 8.308045 3.708117 4.556729 6.825977 45 H 7.949702 6.655024 7.500354 9.294668 11.201857 46 H 5.631977 5.100425 4.219890 5.944610 9.440921 47 H 9.706866 8.492771 8.836545 10.724843 13.291622 48 H 7.932510 7.349099 6.310303 8.009599 11.864319 41 42 43 44 45 41 H 0.000000 42 H 6.041425 0.000000 43 H 10.463953 7.607157 0.000000 44 H 5.538940 4.166622 9.360776 0.000000 45 H 11.637308 9.365305 2.295151 10.335153 0.000000 46 H 8.426292 7.828755 4.766041 7.323694 4.294960 47 H 13.175701 11.237862 4.714508 11.497727 2.454780 48 H 10.460234 10.015741 6.315955 8.905326 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627137 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966113481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544955057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.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. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1621 1429. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3148 2903. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003412 -0.000002365 2 9 0.000000374 -0.000002267 -0.000000390 3 9 -0.000000421 0.000002035 0.000000452 4 8 -0.000000289 0.000001748 0.000000580 5 7 0.000000124 -0.000000939 0.000003209 6 7 0.000000164 -0.000000385 -0.000001503 7 7 -0.000000082 0.000000465 0.000004062 8 7 0.000000323 -0.000000788 0.000005563 9 7 -0.000000492 0.000001921 -0.000000520 10 6 -0.000000065 0.000000148 0.000000309 11 6 0.000000047 -0.000000352 -0.000001814 12 6 0.000000301 -0.000001315 0.000001400 13 6 -0.000000155 0.000000702 0.000000203 14 6 -0.000000281 0.000001138 -0.000003148 15 6 0.000000117 -0.000001390 -0.000001791 16 6 0.000000260 -0.000000558 0.000000116 17 6 -0.000000432 0.000002464 0.000000561 18 6 0.000000360 -0.000001465 -0.000001730 19 6 -0.000000139 -0.000000145 -0.000000095 20 6 -0.000000500 0.000002872 0.000000683 21 6 0.000000505 -0.000001630 0.000004267 22 6 0.000000613 -0.000003316 -0.000002343 23 6 -0.000000129 0.000001584 0.000000490 24 6 0.000000070 -0.000000857 -0.000001591 25 6 0.000000028 0.000000642 0.000005832 26 6 0.000000156 -0.000001754 -0.000002186 27 6 -0.000000187 0.000000899 -0.000000744 28 6 0.000000041 -0.000001158 -0.000001740 29 6 -0.000000395 0.000001574 -0.000000518 30 6 -0.000000159 0.000000636 -0.000001052 31 6 0.000000046 0.000001424 -0.000000938 32 1 0.000000234 -0.000001456 -0.000002136 33 1 0.000000329 -0.000001497 0.000001647 34 1 0.000000430 -0.000002591 0.000001110 35 1 -0.000000450 0.000002182 -0.000002714 36 1 -0.000000391 0.000001743 -0.000003069 37 1 -0.000000204 0.000000700 -0.000004488 38 1 -0.000000262 0.000001848 0.000001921 39 1 -0.000000563 0.000003407 0.000000809 40 1 0.000000237 -0.000001167 -0.000000155 41 1 -0.000000727 0.000004249 0.000000983 42 1 0.000000510 -0.000002849 0.000003839 43 1 0.000000732 -0.000004379 -0.000002367 44 1 -0.000000170 0.000001626 0.000006633 45 1 0.000000499 -0.000003144 -0.000002599 46 1 -0.000000276 0.000001681 -0.000000464 47 1 0.000000318 -0.000001869 -0.000002173 48 1 -0.000000503 0.000002995 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000061 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 68 DE= -1.05D-11 DEPred=-3.94D-11 R= 2.65D-01 Trust test= 2.65D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00199 0.00314 0.00370 0.00505 0.00598 Eigenvalues --- 0.00756 0.00921 0.01185 0.01482 0.01532 Eigenvalues --- 0.01710 0.01857 0.01933 0.02086 0.02102 Eigenvalues --- 0.02149 0.02161 0.02168 0.02196 0.02207 Eigenvalues --- 0.02215 0.02217 0.02221 0.02247 0.02260 Eigenvalues --- 0.02274 0.02286 0.02300 0.02320 0.02471 Eigenvalues --- 0.02517 0.02557 0.02711 0.03494 0.03892 Eigenvalues --- 0.04964 0.05172 0.05311 0.05577 0.05612 Eigenvalues --- 0.05689 0.06031 0.06492 0.06562 0.07077 Eigenvalues --- 0.07710 0.08316 0.08432 0.09353 0.12335 Eigenvalues --- 0.14753 0.15164 0.15545 0.15925 0.15979 Eigenvalues --- 0.15992 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16029 0.16075 0.16153 0.16432 0.17135 Eigenvalues --- 0.17505 0.19482 0.21009 0.21963 0.22235 Eigenvalues --- 0.22814 0.23231 0.23338 0.23889 0.24015 Eigenvalues --- 0.24250 0.24733 0.24872 0.25003 0.25160 Eigenvalues --- 0.25321 0.25876 0.25993 0.26561 0.27361 Eigenvalues --- 0.28360 0.28981 0.29774 0.30602 0.31919 Eigenvalues --- 0.32582 0.32738 0.33771 0.34514 0.34518 Eigenvalues --- 0.34567 0.34625 0.34724 0.34858 0.35117 Eigenvalues --- 0.35452 0.35490 0.35550 0.35599 0.35663 Eigenvalues --- 0.35752 0.35800 0.36036 0.36064 0.36214 Eigenvalues --- 0.36426 0.40398 0.41393 0.41983 0.42635 Eigenvalues --- 0.43130 0.43487 0.44339 0.45972 0.46104 Eigenvalues --- 0.46570 0.46835 0.47467 0.47758 0.47929 Eigenvalues --- 0.47966 0.49182 0.49994 0.50275 0.51869 Eigenvalues --- 0.52402 0.53579 0.55103 0.56388 0.61201 Eigenvalues --- 0.64212 0.65426 1.28707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.54417729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57895 0.42105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 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2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 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0.00287 D80 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92629 0.00000 0.00002 0.00000 0.00003 -2.92626 D90 0.21692 0.00000 0.00002 0.00000 0.00003 0.21695 D91 0.22995 0.00000 0.00002 0.00000 0.00003 0.22998 D92 -2.91002 0.00000 0.00003 0.00000 0.00003 -2.90999 D93 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00227 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0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 -0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.923904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700864 2.596255 2 9 0 -3.549680 -1.000764 1.766262 3 9 0 -6.991783 -0.957086 -1.399314 4 8 0 -0.814822 0.236791 -1.265377 5 7 0 -2.119592 2.019193 0.700791 6 7 0 1.555881 -1.052526 0.249819 7 7 0 -1.849189 2.725843 -0.421446 8 7 0 -3.659188 3.572168 0.623369 9 7 0 8.633514 0.989632 -1.670698 10 6 0 -1.514225 -0.222240 -0.134398 11 6 0 -0.878656 -1.580650 0.289017 12 6 0 -1.367567 0.817611 1.004286 13 6 0 -2.998774 -0.433036 -0.467702 14 6 0 -0.818995 -2.561775 -0.886266 15 6 0 0.489609 -1.408111 0.897901 16 6 0 -3.943031 -0.806603 0.487172 17 6 0 -3.470911 -0.247075 -1.766974 18 6 0 2.659176 -0.984088 1.074751 19 6 0 -5.286094 -0.989006 0.207878 20 6 0 -4.810040 -0.419439 -2.100342 21 6 0 -3.204261 2.529781 1.300489 22 6 0 2.417779 -1.300064 2.383192 23 6 0 -5.695323 -0.787504 -1.100871 24 6 0 3.954258 -0.573954 0.498316 25 6 0 -2.799548 3.644636 -0.422000 26 6 0 5.152426 -0.726636 1.207260 27 6 0 3.990784 -0.017056 -0.785951 28 6 0 6.357911 -0.324117 0.655492 29 6 0 5.190860 0.386965 -1.349312 30 6 0 6.380038 0.235792 -0.627385 31 6 0 7.626276 0.652410 -1.204483 32 1 0 -1.530048 -1.997426 1.061949 33 1 0 -0.313472 1.081794 1.108079 34 1 0 -1.735787 0.429437 1.952780 35 1 0 -0.160514 -2.178889 -1.666709 36 1 0 -1.815201 -2.714684 -1.308029 37 1 0 -0.436349 -3.526929 -0.546330 38 1 0 -1.012987 1.183537 -1.365872 39 1 0 -2.758171 0.034143 -2.532319 40 1 0 -5.982968 -1.275871 0.984893 41 1 0 -5.163914 -0.272644 -3.113439 42 1 0 -3.613691 2.120683 2.212687 43 1 0 3.102710 -1.306864 3.218044 44 1 0 -2.867084 4.390584 -1.200649 45 1 0 5.152886 -1.174173 2.194843 46 1 0 3.064544 0.097213 -1.336316 47 1 0 7.280873 -0.447132 1.210451 48 1 0 5.210557 0.819806 -2.343022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755592 4.676628 0.000000 4 O 4.599721 4.266360 6.292705 0.000000 5 N 5.073771 3.507210 6.083332 2.957228 0.000000 6 N 2.560109 5.326259 8.705820 3.094897 4.811230 7 N 5.960519 4.643849 6.400505 2.824449 1.353472 8 N 7.159349 4.714859 5.975917 4.773104 2.188169 9 N 9.347974 12.814234 15.748437 9.486944 11.059532 10 C 3.851013 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106910 6.372567 2.392343 3.829927 12 C 3.663064 2.940870 6.368567 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920847 4.114524 6.398559 2.824130 5.019518 15 C 1.745011 4.151607 7.839123 3.014467 4.311983 16 C 5.234336 1.352219 3.588365 3.734407 3.369820 17 C 6.251442 3.613587 3.610516 2.746004 3.612741 18 C 2.534319 6.247269 9.963068 4.362958 5.656515 19 C 6.542726 2.333202 2.343813 4.864703 4.395333 20 C 7.400212 4.108172 2.353828 4.133954 4.586042 21 C 5.943027 3.577849 5.813132 4.189378 1.340465 22 C 1.715535 6.006726 10.147159 5.111133 5.868192 23 C 7.497857 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622266 11.115916 5.148984 6.607348 25 C 7.097797 5.189502 6.301256 4.032844 2.089274 26 C 4.705541 8.724350 12.422928 6.530709 7.789629 27 C 4.968968 8.021227 11.039776 4.836128 6.610099 28 C 6.079533 9.992598 13.521730 7.446639 8.795522 29 C 6.287216 9.382412 12.256662 6.008146 7.765939 30 C 6.759386 10.288728 13.447098 7.223091 8.785686 31 C 8.190409 11.681623 14.707688 8.451543 10.023977 32 H 2.775225 2.359726 6.080351 3.304500 4.075687 33 H 3.334287 3.904267 7.419157 2.568788 2.075252 34 H 3.346356 2.317429 6.386273 3.352882 2.059637 35 H 4.388047 4.965855 6.944821 2.534698 5.202588 36 H 4.787522 3.923928 5.467585 3.116694 5.151466 37 H 3.827495 4.628437 7.092629 3.850436 5.928582 38 H 5.212841 4.584349 6.350543 0.972470 2.488773 39 H 6.458627 4.491695 4.493296 2.328694 3.847233 40 H 6.949127 2.570430 2.608405 5.836232 5.085650 41 H 8.353039 5.191087 2.597650 4.752837 5.391545 42 H 5.823240 3.153858 5.825008 4.845580 2.128019 43 H 2.452409 6.815840 11.105906 6.150690 6.683686 44 H 8.043787 6.191537 6.756492 4.633569 3.130130 45 H 4.439174 8.714838 12.667204 7.041127 8.081999 46 H 4.898319 7.387795 10.111638 3.882524 5.892289 47 H 6.780115 10.858928 14.518252 8.493394 9.731970 48 H 7.108276 9.845936 12.367095 6.148692 8.027104 6 7 8 9 10 6 N 0.000000 7 N 5.130416 0.000000 8 N 6.980278 2.254773 0.000000 9 N 7.612600 10.698697 12.768820 0.000000 10 C 3.203522 2.980904 4.424094 10.334673 0.000000 11 C 2.491470 4.471305 5.864697 10.046304 1.558366 12 C 3.551505 2.430230 3.603360 10.354070 1.549000 13 C 4.652256 3.361875 4.203361 11.780548 1.536038 14 C 3.034560 5.407056 6.926106 10.128067 2.553835 15 C 1.297454 4.929526 6.487763 8.869615 2.547015 16 C 5.509524 4.205703 4.390074 12.886131 2.574282 17 C 5.475842 3.643991 4.509524 12.167819 2.548439 18 C 1.379295 6.027234 7.802880 6.864822 4.411319 19 C 6.842398 5.099849 4.860428 14.184482 3.864204 20 C 6.815351 4.634450 4.967493 13.524024 3.842684 21 C 6.049445 2.199937 1.323639 12.301745 3.533941 22 C 2.314179 6.502379 7.985308 7.766086 4.791724 23 C 7.380689 5.253377 5.111319 14.449861 4.328415 24 C 2.458250 6.739036 8.670093 5.389329 5.516188 25 C 6.440841 1.321879 1.355371 11.803525 4.085034 26 C 3.736045 7.974641 9.821669 4.831790 6.818995 27 C 2.841438 6.462325 8.566843 4.832301 5.547229 28 C 4.873873 8.821481 10.748225 3.509340 7.912321 29 C 4.224030 7.476201 9.610429 3.509752 6.841441 30 C 5.069689 8.600171 10.652787 2.595174 7.922893 31 C 6.470819 9.731223 11.799480 1.160001 9.244396 32 H 3.327965 4.961006 5.978793 10.940195 2.140744 33 H 2.964189 2.720435 4.198895 9.369026 2.164732 34 H 3.991412 3.305040 3.917086 10.998446 2.197746 35 H 2.808520 5.334669 7.110543 9.347431 2.830015 36 H 4.068643 5.512397 6.830453 11.091850 2.771331 37 H 3.274982 6.411620 7.883658 10.194408 3.500354 38 H 3.769551 1.992456 4.082281 9.653263 1.934936 39 H 5.247112 3.539390 4.825745 11.464110 2.713513 40 H 7.577893 5.922806 5.388333 15.027516 4.725740 41 H 7.554824 5.217773 5.568708 13.929963 4.711417 42 H 6.375467 3.227746 2.152861 12.897829 3.925029 43 H 3.356744 7.350505 8.732730 7.730685 5.807872 44 H 7.161977 2.101102 2.150413 12.002132 4.923947 45 H 4.091010 8.431141 10.131630 5.633759 7.126143 46 H 2.472607 5.647252 7.818200 5.649925 4.744658 47 H 5.836510 9.802494 11.669806 3.492126 8.900166 48 H 4.856450 7.560783 9.749223 3.492491 7.154479 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075413 0.000000 15 C 1.507534 2.900735 3.870977 2.495322 0.000000 16 C 3.166829 3.088445 1.393901 3.837521 4.492083 17 C 3.567255 3.638337 1.394849 3.628518 4.912768 18 C 3.672808 4.412001 5.890265 4.293291 2.217677 19 C 4.447711 4.387822 2.448947 4.860631 5.831854 20 C 4.744811 4.797877 2.438521 4.689566 6.168729 21 C 4.829819 2.528380 3.456445 6.032855 5.414218 22 C 3.915454 4.551349 6.182102 4.770532 2.436309 23 C 5.075544 5.073219 2.792477 5.193522 6.529443 24 C 4.941083 5.523973 7.021232 5.352797 3.585983 25 C 5.612396 3.475188 4.082792 6.531284 6.171787 26 C 6.160070 6.703448 8.326690 6.588509 4.722496 27 C 5.226073 5.710828 7.009155 5.442392 4.126575 28 C 7.353984 7.817174 9.424488 7.674119 5.972501 29 C 6.587463 6.981250 8.277666 6.710279 5.511264 30 C 7.538428 7.938908 9.403986 7.727837 6.302862 31 C 8.919135 9.262569 10.705734 9.041839 7.719960 32 H 1.093361 2.820313 2.635205 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184323 2.624642 34 H 2.746494 1.088993 2.863168 4.224694 3.072742 35 H 2.167598 4.191682 3.541375 1.090545 2.755717 36 H 2.171107 4.245502 2.704239 1.092562 3.447522 37 H 2.163665 4.706018 4.018006 1.092473 2.726278 38 H 3.224505 2.424310 2.713553 3.780875 3.754878 39 H 3.755006 3.880099 2.130443 3.634375 4.939087 40 H 5.160536 5.068034 3.424298 5.641047 6.474512 41 H 5.625924 5.705836 3.422496 5.392471 7.024418 42 H 4.988064 2.864141 3.752878 6.272101 5.569392 43 H 4.950297 5.421947 7.181672 5.813771 3.495943 44 H 6.467502 4.458298 4.880764 7.254571 7.021123 45 H 6.338525 6.921051 8.607438 6.861634 4.845920 46 H 4.583204 5.063695 6.148128 4.728068 3.726663 47 H 8.289259 8.742860 10.415735 8.629936 6.866035 48 H 7.054668 7.380799 8.513493 7.064893 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630678 6.796805 0.000000 19 C 1.383869 2.783054 7.992422 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512652 4.146247 6.839454 4.231984 4.779339 22 C 6.655697 7.280751 1.367527 8.011143 8.550962 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900723 7.769911 1.475711 9.254227 9.142747 25 C 4.684835 4.171942 7.311841 5.296253 4.834834 26 C 9.124268 9.134440 2.510007 10.489533 10.501682 27 C 8.074012 7.529424 2.484058 9.380451 8.907528 28 C 10.313609 10.123241 3.780473 11.671558 11.503340 29 C 9.392830 8.694984 3.763681 10.681044 10.061429 30 C 10.435257 9.928395 4.269683 11.759950 11.305609 31 C 11.783009 11.147782 5.704833 13.092682 12.514527 32 H 2.751530 3.851427 4.310060 3.981737 4.821668 33 H 4.138269 4.472276 3.620168 5.461277 5.724229 34 H 2.923650 4.159916 4.699435 4.202540 5.157463 35 H 4.563968 3.834147 4.110207 5.585827 4.990170 36 H 3.375083 3.006842 5.356552 4.162095 3.855512 37 H 4.556876 4.632060 4.321599 5.525387 5.585752 38 H 3.997448 2.872095 4.913249 5.045402 4.186477 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647535 1.082441 3.409973 41 H 3.839279 2.163303 8.902124 3.399889 1.083115 42 H 3.413923 4.632966 7.091077 4.060339 5.146425 43 H 7.573005 8.317816 2.212378 8.918193 9.575196 44 H 5.569304 4.710967 8.037667 6.064284 5.265058 45 H 9.262125 9.535480 2.740315 10.628011 10.875575 46 H 7.297130 6.558672 2.673345 8.561399 7.928414 47 H 11.252928 11.158223 4.654763 12.618535 12.536040 48 H 9.718199 8.765726 4.630847 10.952560 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888200 0.000000 23 C 4.793360 8.844424 0.000000 24 C 7.843535 2.537865 9.783528 0.000000 25 C 2.091330 7.716195 5.337625 8.016070 0.000000 26 C 8.969234 3.031489 11.090754 1.400543 9.219349 27 C 7.912540 3.763498 9.721803 1.400290 7.723281 28 C 9.999794 4.411582 12.189339 2.421708 10.038478 29 C 9.060418 4.946477 10.952173 2.422041 8.678649 30 C 10.041807 5.207871 12.127889 2.794155 9.794244 31 C 11.273861 6.619064 13.399593 4.229328 10.874903 32 H 4.832753 4.221059 4.846774 5.693994 5.970478 33 H 3.238881 3.841730 6.110488 4.618098 3.884569 34 H 2.644493 4.519794 5.146228 5.958092 4.136263 35 H 6.343519 4.880740 5.735001 4.918790 6.513620 36 H 6.019823 5.791751 4.337313 6.413444 6.495763 37 H 6.910558 4.656939 5.955567 5.393402 7.551921 38 H 3.704530 5.656316 5.087190 5.589051 3.184290 39 H 4.595391 7.261736 3.369126 7.389941 4.182203 40 H 4.722690 8.516360 2.161401 9.973861 6.027015 41 H 5.583600 9.420754 2.144272 9.812065 5.308404 42 H 1.080324 6.936081 4.875491 8.214255 3.150689 43 H 7.627238 1.079887 9.814691 2.942654 8.520794 44 H 3.135597 8.553196 5.900973 8.606034 1.080414 45 H 9.184827 2.744473 11.344377 2.162216 9.659710 46 H 7.222745 4.025596 8.807578 2.146609 6.914316 47 H 10.899915 5.074692 13.184830 3.404349 11.001016 48 H 9.327827 5.884773 11.093449 3.405004 8.708144 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149487 8.073727 7.527956 8.391101 33 H 5.758150 4.829228 6.832918 6.067886 6.966394 34 H 7.024228 6.363460 8.231569 7.673595 8.518296 35 H 6.212573 4.762618 7.163983 5.943194 7.049092 36 H 7.669865 6.423335 8.738992 7.662038 8.736735 37 H 6.492390 5.654745 7.606862 6.901365 7.786384 38 H 6.948531 5.178365 7.790318 6.254800 7.490020 39 H 8.782982 6.971429 9.664027 8.044320 9.336825 40 H 11.151148 10.207656 12.381907 11.535510 12.559001 41 H 11.193811 9.449393 12.122703 10.524666 11.819552 42 H 9.271619 8.449249 10.384351 9.654727 10.559046 43 H 2.929377 4.299332 4.257792 5.300016 5.282802 44 H 9.813078 8.162697 10.524932 8.998974 10.153827 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280816 3.311161 0.000000 34 H 9.882623 2.593371 1.778220 0.000000 35 H 8.298434 3.058451 4.284262 4.731336 0.000000 36 H 10.024447 2.492502 4.744051 4.530417 1.775870 37 H 9.105272 2.474291 4.898214 4.856637 1.774414 38 H 8.657078 4.034873 2.572957 3.479161 3.481827 39 H 10.487237 4.307473 4.508506 4.617103 3.520598 40 H 13.918447 4.511660 6.141412 4.677973 6.461223 41 H 12.964907 5.797734 6.571340 6.157235 5.546243 42 H 11.839330 4.756532 3.631927 2.540549 6.742437 43 H 6.622700 5.156362 4.672039 5.294024 5.938844 44 H 11.139325 6.907510 4.774856 5.187931 7.120442 45 H 4.583610 6.828089 6.012613 7.077003 6.644791 46 H 4.597285 5.590122 4.284327 5.828524 3.961161 47 H 2.675855 8.947502 7.747398 9.089531 8.164023 48 H 2.675816 8.060173 6.518714 8.176673 6.188536 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980329 4.815875 0.000000 39 H 3.153431 4.692147 2.393193 0.000000 40 H 4.969704 6.178745 6.022915 4.948357 0.000000 41 H 4.520723 6.287311 4.733355 2.493877 4.298097 42 H 6.245861 7.042954 4.521946 5.253632 4.319436 43 H 6.830311 5.623535 6.644799 8.319549 9.356147 44 H 7.183510 8.308045 3.708116 4.556729 6.825982 45 H 7.949687 6.655001 7.500365 9.294671 11.201855 46 H 5.632004 5.100464 4.219862 5.944612 9.440914 47 H 9.706858 8.492759 8.836551 10.724847 13.291620 48 H 7.932535 7.349133 6.310279 8.009602 11.864312 41 42 43 44 45 41 H 0.000000 42 H 6.041426 0.000000 43 H 10.463956 7.607159 0.000000 44 H 5.538943 4.166622 9.360781 0.000000 45 H 11.637309 9.365322 2.295161 10.335173 0.000000 46 H 8.426297 7.828709 4.766034 7.323637 4.294959 47 H 13.175705 11.237868 4.714511 11.497736 2.454781 48 H 10.460241 10.015694 6.315948 8.905266 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8967867918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8546709549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000003497 -0.000002332 2 9 0.000000394 -0.000002277 -0.000000375 3 9 -0.000000327 0.000002028 0.000000492 4 8 -0.000000268 0.000001669 0.000000643 5 7 0.000000195 -0.000000937 0.000003290 6 7 0.000000029 -0.000000483 -0.000001693 7 7 0.000000083 0.000000653 0.000004164 8 7 0.000000287 -0.000000823 0.000005721 9 7 -0.000000240 0.000001965 -0.000000636 10 6 -0.000000035 0.000000196 0.000000175 11 6 0.000000020 -0.000000385 -0.000001803 12 6 0.000000292 -0.000001349 0.000001533 13 6 -0.000000102 0.000000695 0.000000198 14 6 -0.000000270 0.000001169 -0.000003116 15 6 0.000000156 -0.000001203 -0.000001837 16 6 0.000000065 -0.000000586 -0.000000007 17 6 -0.000000387 0.000002424 0.000000625 18 6 0.000000196 -0.000001528 -0.000001778 19 6 0.000000056 -0.000000169 0.000000051 20 6 -0.000000523 0.000002891 0.000000700 21 6 0.000000346 -0.000001612 0.000004253 22 6 0.000000520 -0.000003267 -0.000002125 23 6 -0.000000288 0.000001588 0.000000364 24 6 0.000000102 -0.000000805 -0.000001563 25 6 -0.000000056 0.000000569 0.000005625 26 6 0.000000351 -0.000001741 -0.000002017 27 6 -0.000000155 0.000000898 -0.000000925 28 6 0.000000145 -0.000000931 -0.000001965 29 6 -0.000000064 0.000001510 -0.000000500 30 6 0.000000035 0.000000676 -0.000001155 31 6 -0.000000711 0.000001205 -0.000000584 32 1 0.000000204 -0.000001410 -0.000002179 33 1 0.000000304 -0.000001492 0.000001632 34 1 0.000000474 -0.000002575 0.000001093 35 1 -0.000000443 0.000002186 -0.000002735 36 1 -0.000000368 0.000001755 -0.000003063 37 1 -0.000000217 0.000000706 -0.000004470 38 1 -0.000000281 0.000001806 0.000001921 39 1 -0.000000588 0.000003426 0.000000809 40 1 0.000000204 -0.000001185 -0.000000186 41 1 -0.000000730 0.000004260 0.000000962 42 1 0.000000575 -0.000002879 0.000003761 43 1 0.000000723 -0.000004389 -0.000002349 44 1 -0.000000139 0.000001639 0.000006624 45 1 0.000000462 -0.000003025 -0.000002586 46 1 -0.000000317 0.000001577 -0.000000502 47 1 0.000000233 -0.000001778 -0.000002138 48 1 -0.000000529 0.000002834 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000110 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 69 DE= 1.14D-11 DEPred=-1.92D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00299 0.00323 0.00509 0.00558 0.00658 Eigenvalues --- 0.00849 0.00946 0.01246 0.01483 0.01563 Eigenvalues --- 0.01705 0.01864 0.01931 0.02067 0.02102 Eigenvalues --- 0.02149 0.02158 0.02166 0.02198 0.02209 Eigenvalues --- 0.02213 0.02216 0.02219 0.02247 0.02262 Eigenvalues --- 0.02275 0.02287 0.02321 0.02330 0.02466 Eigenvalues --- 0.02517 0.02520 0.02719 0.03549 0.03896 Eigenvalues --- 0.04951 0.05256 0.05301 0.05534 0.05614 Eigenvalues --- 0.05702 0.05999 0.06477 0.06529 0.07099 Eigenvalues --- 0.07674 0.08339 0.08729 0.09337 0.12370 Eigenvalues --- 0.14560 0.15350 0.15729 0.15979 0.15986 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16024 Eigenvalues --- 0.16064 0.16102 0.16306 0.16510 0.17187 Eigenvalues --- 0.17588 0.19567 0.21179 0.21980 0.22271 Eigenvalues --- 0.22821 0.22921 0.23341 0.23871 0.24146 Eigenvalues --- 0.24294 0.24726 0.24859 0.25014 0.25267 Eigenvalues --- 0.25376 0.25848 0.26005 0.26638 0.27231 Eigenvalues --- 0.28396 0.28920 0.29801 0.31175 0.32080 Eigenvalues --- 0.32516 0.33249 0.33930 0.34515 0.34520 Eigenvalues --- 0.34597 0.34658 0.34817 0.35042 0.35190 Eigenvalues --- 0.35489 0.35523 0.35576 0.35650 0.35690 Eigenvalues --- 0.35736 0.35942 0.36048 0.36152 0.36393 Eigenvalues --- 0.36744 0.40300 0.41741 0.42098 0.42595 Eigenvalues --- 0.43054 0.43600 0.44458 0.45759 0.46538 Eigenvalues --- 0.46805 0.47252 0.47694 0.47751 0.47943 Eigenvalues --- 0.49064 0.49081 0.49889 0.50100 0.52413 Eigenvalues --- 0.53069 0.53690 0.55388 0.56601 0.61625 Eigenvalues --- 0.65147 0.66027 1.29837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.24446359D-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= 2.98526710D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04894 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94514 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 0.00000 0.00000 -0.00000 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3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.745331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700847 2.596251 2 9 0 -3.549686 -1.000776 1.766251 3 9 0 -6.991776 -0.957087 -1.399339 4 8 0 -0.814819 0.236815 -1.265365 5 7 0 -2.119604 2.019190 0.700821 6 7 0 1.555885 -1.052525 0.249813 7 7 0 -1.849209 2.725853 -0.421409 8 7 0 -3.659212 3.572155 0.623419 9 7 0 8.633527 0.989586 -1.670716 10 6 0 -1.514226 -0.222230 -0.134395 11 6 0 -0.878654 -1.580642 0.289008 12 6 0 -1.367573 0.817609 1.004302 13 6 0 -2.998773 -0.433029 -0.467706 14 6 0 -0.818987 -2.561757 -0.886283 15 6 0 0.489611 -1.408105 0.897894 16 6 0 -3.943033 -0.806606 0.487161 17 6 0 -3.470905 -0.247060 -1.766979 18 6 0 2.659177 -0.984082 1.074748 19 6 0 -5.286093 -0.989012 0.207860 20 6 0 -4.810032 -0.419425 -2.100354 21 6 0 -3.204276 2.529764 1.300527 22 6 0 2.417776 -1.300045 2.383191 23 6 0 -5.695318 -0.787501 -1.100890 24 6 0 3.954262 -0.573955 0.498312 25 6 0 -2.799575 3.644639 -0.421953 26 6 0 5.152420 -0.726563 1.207290 27 6 0 3.990802 -0.017142 -0.785991 28 6 0 6.357907 -0.324054 0.655517 29 6 0 5.190880 0.386867 -1.349357 30 6 0 6.380047 0.235768 -0.627397 31 6 0 7.626286 0.652374 -1.204499 32 1 0 -1.530046 -1.997427 1.061935 33 1 0 -0.313479 1.081796 1.108096 34 1 0 -1.735788 0.429422 1.952792 35 1 0 -0.160505 -2.178863 -1.666721 36 1 0 -1.815192 -2.714664 -1.308050 37 1 0 -0.436341 -3.526913 -0.546355 38 1 0 -1.012993 1.183560 -1.365855 39 1 0 -2.758163 0.034167 -2.532319 40 1 0 -5.982971 -1.275886 0.984869 41 1 0 -5.163902 -0.272624 -3.113451 42 1 0 -3.613700 2.120653 2.212722 43 1 0 3.102703 -1.306844 3.218046 44 1 0 -2.867118 4.390593 -1.200595 45 1 0 5.152872 -1.174030 2.194904 46 1 0 3.064569 0.097070 -1.336382 47 1 0 7.280861 -0.447011 1.210503 48 1 0 5.210586 0.819640 -2.343096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599710 4.266360 6.292705 0.000000 5 N 5.073749 3.507203 6.083334 2.957230 0.000000 6 N 2.560109 5.326267 8.705821 3.094899 4.811243 7 N 5.960501 4.643839 6.400499 2.824453 1.353472 8 N 7.159326 4.714844 5.975914 4.773109 2.188169 9 N 9.347975 12.814249 15.748436 9.486949 11.059570 10 C 3.851003 2.891659 5.669537 1.406764 2.467394 11 C 2.834448 3.106913 6.372566 2.392342 3.829927 12 C 3.663044 2.940869 6.368570 2.407124 1.449637 13 C 5.014877 2.369896 4.133600 2.419629 2.855130 14 C 3.920855 4.114525 6.398556 2.824132 5.019519 15 C 1.745011 4.151612 7.839122 3.014464 4.311982 16 C 5.234334 1.352219 3.588364 3.734407 3.369817 17 C 6.251436 3.613587 3.610516 2.746005 3.612746 18 C 2.534319 6.247275 9.963068 4.362954 5.656520 19 C 6.542725 2.333202 2.343813 4.864703 4.395332 20 C 7.400208 4.108172 2.353828 4.133955 4.586047 21 C 5.943002 3.577838 5.813137 4.189382 1.340465 22 C 1.715535 6.006728 10.147157 5.111122 5.868177 23 C 7.497856 3.587439 1.341131 4.989544 4.889725 24 C 3.981577 7.622275 11.115917 5.148984 6.607363 25 C 7.097776 5.189488 6.301246 4.032848 2.089274 26 C 4.705540 8.724350 12.422928 6.530701 7.789609 27 C 4.968971 8.021249 11.039778 4.836144 6.610168 28 C 6.079534 9.992601 13.521730 7.446634 8.795512 29 C 6.287219 9.382434 12.256664 6.008160 7.766008 30 C 6.759388 10.288741 13.447098 7.223095 8.785717 31 C 8.190411 11.681636 14.707687 8.451548 10.024012 32 H 2.775228 2.359729 6.080351 3.304499 4.075683 33 H 3.334267 3.904269 7.419159 2.568785 2.075251 34 H 3.346331 2.317432 6.386281 3.352882 2.059638 35 H 4.388052 4.965857 6.944817 2.534701 5.202592 36 H 4.787529 3.923928 5.467580 3.116696 5.151466 37 H 3.827509 4.628438 7.092624 3.850437 5.928581 38 H 5.212830 4.584346 6.350537 0.972469 2.488778 39 H 6.458620 4.491695 4.493295 2.328696 3.847241 40 H 6.949129 2.570431 2.608403 5.836232 5.085648 41 H 8.353035 5.191087 2.597651 4.752838 5.391551 42 H 5.823211 3.153847 5.825020 4.845582 2.128018 43 H 2.452406 6.815840 11.105903 6.150678 6.683668 44 H 8.043768 6.191521 6.756476 4.633573 3.130130 45 H 4.439172 8.714831 12.667206 7.041113 8.081945 46 H 4.898324 7.387826 10.111641 3.882554 5.892401 47 H 6.780114 10.858925 14.518251 8.493384 9.731940 48 H 7.108280 9.845965 12.367096 6.148715 8.027206 6 7 8 9 10 6 N 0.000000 7 N 5.130433 0.000000 8 N 6.980293 2.254774 0.000000 9 N 7.612599 10.698744 12.768874 0.000000 10 C 3.203527 2.980903 4.424094 10.334682 0.000000 11 C 2.491470 4.471305 5.864695 10.046301 1.558366 12 C 3.551516 2.430230 3.603360 10.354096 1.549000 13 C 4.652259 3.361870 4.203359 11.780554 1.536038 14 C 3.034553 5.407058 6.926106 10.128049 2.553836 15 C 1.297454 4.929528 6.487762 8.869614 2.547014 16 C 5.509529 4.205695 4.390065 12.886140 2.574283 17 C 5.475842 3.643990 4.509529 12.167819 2.548439 18 C 1.379296 6.027242 7.802886 6.864822 4.411319 19 C 6.842401 5.099841 4.860419 14.184488 3.864205 20 C 6.815350 4.634447 4.967498 13.524022 3.842684 21 C 6.049457 2.199937 1.323639 12.301789 3.533942 22 C 2.314179 6.502368 7.985293 7.766089 4.791717 23 C 7.380690 5.253371 5.111317 14.449863 4.328415 24 C 2.458250 6.739057 8.670113 5.389329 5.516193 25 C 6.440858 1.321879 1.355371 11.803581 4.085032 26 C 3.736051 7.974625 9.821647 4.831790 6.818990 27 C 2.841431 6.462404 8.566925 4.832301 5.547248 28 C 4.873877 8.821477 10.748216 3.509339 7.912319 29 C 4.224024 7.476282 9.610516 3.509752 6.841460 30 C 5.069688 8.600210 10.652828 2.595174 7.922900 31 C 6.470817 9.731267 11.799529 1.160002 9.244404 32 H 3.327965 4.961003 5.978787 10.940194 2.140743 33 H 2.964203 2.720437 4.198896 9.369056 2.164731 34 H 3.991418 3.305040 3.917086 10.998468 2.197747 35 H 2.808511 5.334675 7.110548 9.347410 2.830017 36 H 4.068636 5.512396 6.830452 11.091831 2.771331 37 H 3.274972 6.411621 7.883656 10.194383 3.500354 38 H 3.769562 1.992462 4.082288 9.653285 1.934935 39 H 5.247110 3.539394 4.825756 11.464108 2.713514 40 H 7.577898 5.922797 5.388320 15.027524 4.725741 41 H 7.554821 5.217771 5.568717 13.929956 4.711417 42 H 6.375475 3.227745 2.152861 12.897866 3.925029 43 H 3.356745 7.350490 8.732710 7.730692 5.807864 44 H 7.161996 2.101102 2.150414 12.002196 4.923946 45 H 4.091021 8.431092 10.131568 5.633757 7.126131 46 H 2.472592 5.647379 7.818329 5.649925 4.744691 47 H 5.836516 9.802468 11.669771 3.492125 8.900158 48 H 4.856441 7.560901 9.749352 3.492492 7.154505 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528184 0.000000 14 C 1.532141 3.910930 3.075411 0.000000 15 C 1.507534 2.900734 3.870976 2.495321 0.000000 16 C 3.166831 3.088447 1.393901 3.837521 4.492085 17 C 3.567253 3.638340 1.394849 3.628514 4.912765 18 C 3.672808 4.412003 5.890265 4.293289 2.217678 19 C 4.447711 4.387824 2.448947 4.860629 5.831856 20 C 4.744809 4.797881 2.438521 4.689562 6.168727 21 C 4.829817 2.528379 3.456446 6.032854 5.414215 22 C 3.915454 4.551336 6.182097 4.770535 2.436309 23 C 5.075544 5.073222 2.792477 5.193520 6.529443 24 C 4.941083 5.523984 7.021235 5.352790 3.585984 25 C 5.612394 3.475188 4.082786 6.531284 6.171788 26 C 6.160076 6.703431 8.326687 6.588526 4.722501 27 C 5.226065 5.710879 7.009167 5.442351 4.126571 28 C 7.353989 7.817166 9.424487 7.674129 5.972505 29 C 6.587456 6.981300 8.277677 6.710240 5.511261 30 C 7.538427 7.938929 9.403991 7.727823 6.302862 31 C 8.919133 9.262592 10.705739 9.041822 7.719959 32 H 1.093360 2.820310 2.635205 2.149332 2.110266 33 H 2.842342 1.091642 3.462463 4.184324 2.624642 34 H 2.746491 1.088993 2.863173 4.224692 3.072738 35 H 2.167599 4.191685 3.541375 1.090545 2.755716 36 H 2.171107 4.245502 2.704238 1.092562 3.447521 37 H 2.163664 4.706017 4.018005 1.092473 2.726277 38 H 3.224505 2.424313 2.713549 3.780876 3.754878 39 H 3.755004 3.880104 2.130444 3.634372 4.939083 40 H 5.160538 5.068036 3.424299 5.641046 6.474516 41 H 5.625921 5.705839 3.422496 5.392466 7.024415 42 H 4.988059 2.864138 3.752881 6.272098 5.569386 43 H 4.950296 5.421931 7.181666 5.813775 3.495942 44 H 6.467500 4.458298 4.880757 7.254571 7.021124 45 H 6.338538 6.921009 8.607432 6.861676 4.845929 46 H 4.583189 5.063780 6.148148 4.727997 3.726655 47 H 8.289267 8.742837 10.415731 8.629959 6.866040 48 H 7.054656 7.380871 8.513509 7.064835 6.144467 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630682 6.796802 0.000000 19 C 1.383868 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135675 2.424647 0.000000 21 C 3.512648 4.146255 6.839457 4.231982 4.779347 22 C 6.655697 7.280745 1.367527 8.011142 8.550957 23 C 2.364905 2.384065 8.635371 1.385964 1.384970 24 C 7.900729 7.769910 1.475712 9.254231 9.142745 25 C 4.684823 4.171942 7.311850 5.296240 4.834830 26 C 9.124267 9.134436 2.510008 10.489532 10.501680 27 C 8.074026 7.529427 2.484058 9.380461 8.907528 28 C 10.313610 10.123238 3.780474 11.671559 11.503338 29 C 9.392845 8.694986 3.763682 10.681055 10.061428 30 C 10.435265 9.928395 4.269684 11.759956 11.305607 31 C 11.783017 11.147781 5.704833 13.092687 12.514525 32 H 2.751532 3.851425 4.310061 3.981738 4.821667 33 H 4.138271 4.472276 3.620173 5.461279 5.724230 34 H 2.923657 4.159922 4.699434 4.202548 5.157471 35 H 4.563969 3.834144 4.110202 5.585826 4.990166 36 H 3.375082 3.006838 5.356549 4.162092 3.855507 37 H 4.556875 4.632056 4.321597 5.525385 5.585747 38 H 3.997445 2.872090 4.913253 5.045397 4.186472 39 H 3.350832 1.082975 6.587514 3.865993 2.145345 40 H 2.151577 3.865440 8.647540 1.082441 3.409973 41 H 3.839279 2.163303 8.902120 3.399889 1.083115 42 H 3.413923 4.632976 7.091076 4.060343 5.146439 43 H 7.573003 8.317809 2.212379 8.918192 9.575190 44 H 5.569290 4.710963 8.037677 6.064267 5.265051 45 H 9.262120 9.535477 2.740318 10.628008 10.875575 46 H 7.297152 6.558679 2.673345 8.561415 7.928415 47 H 11.252925 11.158219 4.654764 12.618533 12.536037 48 H 9.718219 8.765731 4.630848 10.952574 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888183 0.000000 23 C 4.793364 8.844422 0.000000 24 C 7.843550 2.537866 9.783529 0.000000 25 C 2.091330 7.716183 5.337616 8.016092 0.000000 26 C 8.969210 3.031485 11.090754 1.400543 9.219331 27 C 7.912612 3.763505 9.721807 1.400290 7.723366 28 C 9.999783 4.411581 12.189339 2.421709 10.038473 29 C 9.060493 4.946483 10.952177 2.422041 8.678740 30 C 10.041840 5.207874 12.127890 2.794156 9.794288 31 C 11.273900 6.619066 13.399594 4.229328 10.874954 32 H 4.832746 4.221060 4.846775 5.693994 5.970472 33 H 3.238881 3.841716 6.110490 4.618112 3.884570 34 H 2.644493 4.519778 5.146237 5.958099 4.136263 35 H 6.343522 4.880742 5.734998 4.918781 6.513625 36 H 6.019822 5.791754 4.337309 6.413437 6.495761 37 H 6.910555 4.656947 5.955563 5.393392 7.551921 38 H 3.704535 5.656308 5.087185 5.589061 3.184296 39 H 4.595403 7.261728 3.369126 7.389938 4.182208 40 H 4.722686 8.516362 2.161401 9.973867 6.026999 41 H 5.583611 9.420748 2.144273 9.812061 5.308404 42 H 1.080324 6.936060 4.875502 8.214265 3.150689 43 H 7.627216 1.079887 9.814688 2.942657 8.520778 44 H 3.135597 8.553186 5.900959 8.606059 1.080414 45 H 9.184766 2.744464 11.344377 2.162216 9.659654 46 H 7.222860 4.025605 8.807585 2.146608 6.914450 47 H 10.899880 5.074688 13.184828 3.404349 11.000986 48 H 9.327937 5.884780 11.093454 3.405005 8.708277 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803791 6.149481 8.073732 7.527950 8.391101 33 H 5.758129 4.829292 6.832908 6.067946 6.966419 34 H 7.024207 6.363504 8.231558 7.673639 8.518313 35 H 6.212591 4.762570 7.163993 5.943148 7.049075 36 H 7.669882 6.423296 8.739002 7.662000 8.736720 37 H 6.492417 5.654689 7.606878 6.901311 7.786365 38 H 6.948522 5.178406 7.790316 6.254841 7.490038 39 H 8.782978 6.971429 9.664023 8.044319 9.336822 40 H 11.151150 10.207670 12.381911 11.535523 12.559009 41 H 11.193808 9.449388 12.122699 10.524659 11.819546 42 H 9.271590 8.449313 10.384335 9.654793 10.559074 43 H 2.929370 4.299345 4.257791 5.300029 5.282809 44 H 9.813062 8.162787 10.524930 8.999071 10.153876 45 H 1.084255 3.402136 2.131731 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280844 3.311160 0.000000 34 H 9.882643 2.593367 1.778220 0.000000 35 H 8.298414 3.058452 4.284263 4.731336 0.000000 36 H 10.024429 2.492502 4.744051 4.530417 1.775870 37 H 9.105249 2.474291 4.898214 4.856633 1.774414 38 H 8.657098 4.034871 2.572958 3.479163 3.481830 39 H 10.487234 4.307471 4.508506 4.617109 3.520595 40 H 13.918455 4.511663 6.141416 4.677981 6.461223 41 H 12.964900 5.797733 6.571340 6.157243 5.546237 42 H 11.839363 4.756523 3.631925 2.540546 6.742438 43 H 6.622707 5.156363 4.672022 5.294005 5.938847 44 H 11.139382 6.907504 4.774858 5.187931 7.120448 45 H 4.583609 6.828103 6.012561 7.076957 6.644833 46 H 4.597284 5.590110 4.284433 5.828598 3.961073 47 H 2.675855 8.947510 7.747369 9.089504 8.164047 48 H 2.675816 8.060163 6.518799 8.176738 6.188467 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980328 4.815876 0.000000 39 H 3.153427 4.692143 2.393190 0.000000 40 H 4.969702 6.178743 6.022911 4.948357 0.000000 41 H 4.520717 6.287305 4.733350 2.493875 4.298097 42 H 6.245859 7.042948 4.521950 5.253644 4.319438 43 H 6.830315 5.623545 6.644789 8.319541 9.356148 44 H 7.183507 8.308045 3.708120 4.556732 6.825963 45 H 7.949726 6.655062 7.500342 9.294667 11.201854 46 H 5.631938 5.100369 4.219935 5.944614 9.440932 47 H 9.706881 8.492794 8.836538 10.724842 13.291620 48 H 7.932476 7.349053 6.310339 8.009603 11.864328 41 42 43 44 45 41 H 0.000000 42 H 6.041442 0.000000 43 H 10.463948 7.607133 0.000000 44 H 5.538937 4.166622 9.360766 0.000000 45 H 11.637309 9.365257 2.295137 10.335119 0.000000 46 H 8.426291 7.828812 4.766051 7.323776 4.294960 47 H 13.175701 11.237829 4.714504 11.497708 2.454779 48 H 10.460233 10.015794 6.315964 8.905410 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627135 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8965768795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544610386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3242 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2215 2150. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003294 -0.000002432 2 9 0.000000367 -0.000002284 -0.000000305 3 9 -0.000000547 0.000002031 0.000000398 4 8 -0.000000365 0.000001788 0.000000491 5 7 -0.000000218 -0.000000860 0.000003463 6 7 -0.000000144 -0.000000544 -0.000001312 7 7 0.000000045 0.000000482 0.000003882 8 7 0.000000476 -0.000001024 0.000005536 9 7 -0.000000720 0.000001851 -0.000000450 10 6 -0.000000057 0.000000059 0.000000517 11 6 0.000000121 -0.000000407 -0.000001805 12 6 0.000000352 -0.000001363 0.000001210 13 6 -0.000000206 0.000000700 0.000000128 14 6 -0.000000320 0.000001142 -0.000003207 15 6 0.000000356 -0.000001277 -0.000001895 16 6 0.000000503 -0.000000469 0.000000089 17 6 -0.000000484 0.000002533 0.000000518 18 6 0.000000263 -0.000001297 -0.000001706 19 6 -0.000000448 -0.000000142 -0.000000319 20 6 -0.000000445 0.000002838 0.000000676 21 6 0.000000573 -0.000001689 0.000004247 22 6 0.000000701 -0.000003471 -0.000002205 23 6 0.000000098 0.000001559 0.000000744 24 6 0.000000215 -0.000000925 -0.000001581 25 6 -0.000000002 0.000000733 0.000005895 26 6 0.000000287 -0.000001662 -0.000002238 27 6 -0.000000209 0.000000977 -0.000000920 28 6 -0.000000179 -0.000001194 -0.000001799 29 6 -0.000000279 0.000001505 -0.000000342 30 6 -0.000000201 0.000000665 -0.000001107 31 6 0.000000334 0.000001511 -0.000001034 32 1 0.000000281 -0.000001535 -0.000002078 33 1 0.000000348 -0.000001469 0.000001656 34 1 0.000000372 -0.000002547 0.000001074 35 1 -0.000000482 0.000002164 -0.000002654 36 1 -0.000000411 0.000001729 -0.000003087 37 1 -0.000000199 0.000000688 -0.000004519 38 1 -0.000000205 0.000001912 0.000001901 39 1 -0.000000524 0.000003407 0.000000844 40 1 0.000000299 -0.000001176 -0.000000118 41 1 -0.000000750 0.000004249 0.000000991 42 1 0.000000448 -0.000002775 0.000003820 43 1 0.000000793 -0.000004389 -0.000002392 44 1 -0.000000185 0.000001641 0.000006625 45 1 0.000000480 -0.000003181 -0.000002535 46 1 -0.000000297 0.000001674 -0.000000461 47 1 0.000000336 -0.000001870 -0.000002150 48 1 -0.000000516 0.000003006 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000096 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= 3.18D-12 DEPred=-7.75D-11 R=-4.11D-02 Trust test=-4.11D-02 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00200 0.00312 0.00351 0.00512 0.00606 Eigenvalues --- 0.00772 0.00919 0.01202 0.01456 0.01497 Eigenvalues --- 0.01708 0.01858 0.01919 0.02083 0.02102 Eigenvalues --- 0.02149 0.02161 0.02165 0.02196 0.02207 Eigenvalues --- 0.02213 0.02216 0.02217 0.02247 0.02261 Eigenvalues --- 0.02274 0.02286 0.02304 0.02320 0.02471 Eigenvalues --- 0.02504 0.02519 0.02712 0.03535 0.03892 Eigenvalues --- 0.04965 0.05204 0.05305 0.05577 0.05612 Eigenvalues --- 0.05689 0.06039 0.06484 0.06549 0.07043 Eigenvalues --- 0.07694 0.08345 0.08427 0.09331 0.12347 Eigenvalues --- 0.14720 0.15261 0.15566 0.15882 0.15988 Eigenvalues --- 0.15996 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16024 0.16078 0.16154 0.16437 0.17119 Eigenvalues --- 0.17506 0.19465 0.20817 0.21961 0.22237 Eigenvalues --- 0.22808 0.23244 0.23292 0.23905 0.24062 Eigenvalues --- 0.24204 0.24709 0.24866 0.25016 0.25104 Eigenvalues --- 0.25359 0.25881 0.26054 0.26567 0.27402 Eigenvalues --- 0.28351 0.28978 0.29771 0.30673 0.31912 Eigenvalues --- 0.32515 0.32686 0.33911 0.34515 0.34517 Eigenvalues --- 0.34541 0.34611 0.34724 0.34874 0.35105 Eigenvalues --- 0.35441 0.35490 0.35544 0.35601 0.35662 Eigenvalues --- 0.35754 0.35812 0.36032 0.36067 0.36213 Eigenvalues --- 0.36487 0.40479 0.41311 0.41968 0.42638 Eigenvalues --- 0.43117 0.43479 0.44294 0.45966 0.46238 Eigenvalues --- 0.46567 0.46844 0.47480 0.47742 0.47925 Eigenvalues --- 0.47969 0.49214 0.50010 0.50261 0.51893 Eigenvalues --- 0.52403 0.53571 0.55126 0.56396 0.61252 Eigenvalues --- 0.64355 0.65526 1.28766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.11489831D-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: 0.76534 0.23466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 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 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.593630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700850 2.596251 2 9 0 -3.549681 -1.000780 1.766254 3 9 0 -6.991781 -0.957081 -1.399325 4 8 0 -0.814822 0.236807 -1.265370 5 7 0 -2.119602 2.019189 0.700809 6 7 0 1.555885 -1.052527 0.249814 7 7 0 -1.849204 2.725847 -0.421423 8 7 0 -3.659205 3.572159 0.623401 9 7 0 8.633525 0.989602 -1.670707 10 6 0 -1.514226 -0.222235 -0.134397 11 6 0 -0.878654 -1.580646 0.289009 12 6 0 -1.367573 0.817608 1.004295 13 6 0 -2.998774 -0.433032 -0.467705 14 6 0 -0.818988 -2.561762 -0.886282 15 6 0 0.489611 -1.408108 0.897895 16 6 0 -3.943031 -0.806609 0.487166 17 6 0 -3.470910 -0.247060 -1.766976 18 6 0 2.659178 -0.984084 1.074748 19 6 0 -5.286093 -0.989012 0.207868 20 6 0 -4.810038 -0.419424 -2.100347 21 6 0 -3.204272 2.529769 1.300513 22 6 0 2.417777 -1.300051 2.383190 23 6 0 -5.695322 -0.787499 -1.100879 24 6 0 3.954261 -0.573955 0.498313 25 6 0 -2.799567 3.644637 -0.421969 26 6 0 5.152421 -0.726581 1.207284 27 6 0 3.990799 -0.017122 -0.785981 28 6 0 6.357908 -0.324069 0.655514 29 6 0 5.190877 0.386891 -1.349344 30 6 0 6.380046 0.235774 -0.627392 31 6 0 7.626286 0.652386 -1.204491 32 1 0 -1.530044 -1.997430 1.061937 33 1 0 -0.313479 1.081795 1.108091 34 1 0 -1.735791 0.429426 1.952786 35 1 0 -0.160508 -2.178868 -1.666721 36 1 0 -1.815194 -2.714670 -1.308047 37 1 0 -0.436341 -3.526918 -0.546353 38 1 0 -1.012991 1.183553 -1.365860 39 1 0 -2.758169 0.034166 -2.532317 40 1 0 -5.982968 -1.275885 0.984880 41 1 0 -5.163912 -0.272621 -3.113442 42 1 0 -3.613699 2.120664 2.212710 43 1 0 3.102705 -1.306850 3.218045 44 1 0 -2.867108 4.390589 -1.200614 45 1 0 5.152875 -1.174065 2.194890 46 1 0 3.064566 0.097104 -1.336366 47 1 0 7.280863 -0.447039 1.210494 48 1 0 5.210582 0.819681 -2.343076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599713 4.266360 6.292705 0.000000 5 N 5.073754 3.507209 6.083327 2.957229 0.000000 6 N 2.560109 5.326263 8.705823 3.094901 4.811241 7 N 5.960504 4.643846 6.400496 2.824450 1.353472 8 N 7.159331 4.714857 5.975910 4.773106 2.188169 9 N 9.347975 12.814244 15.748441 9.486952 11.059561 10 C 3.851005 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106910 6.372569 2.392343 3.829928 12 C 3.663048 2.940870 6.368566 2.407124 1.449637 13 C 5.014877 2.369897 4.133600 2.419628 2.855128 14 C 3.920854 4.114523 6.398561 2.824131 5.019519 15 C 1.745011 4.151608 7.839124 3.014466 4.311983 16 C 5.234331 1.352219 3.588365 3.734407 3.369818 17 C 6.251438 3.613587 3.610516 2.746004 3.612739 18 C 2.534319 6.247271 9.963070 4.362958 5.656520 19 C 6.542723 2.333202 2.343813 4.864703 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586039 21 C 5.943008 3.577849 5.813129 4.189380 1.340465 22 C 1.715535 6.006724 10.147158 5.111127 5.868183 23 C 7.497855 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622271 11.115919 5.148987 6.607361 25 C 7.097780 5.189499 6.301245 4.032846 2.089274 26 C 4.705540 8.724347 12.422930 6.530706 7.789615 27 C 4.968971 8.021243 11.039782 4.836144 6.610153 28 C 6.079533 9.992598 13.521733 7.446639 8.795515 29 C 6.287218 9.382428 12.256668 6.008161 7.765992 30 C 6.759388 10.288737 13.447102 7.223098 8.785711 31 C 8.190411 11.681632 14.707692 8.451551 10.024004 32 H 2.775226 2.359726 6.080354 3.304500 4.075687 33 H 3.334271 3.904268 7.419156 2.568787 2.075252 34 H 3.346338 2.317430 6.386273 3.352882 2.059637 35 H 4.388052 4.965854 6.944822 2.534699 5.202590 36 H 4.787528 3.923926 5.467587 3.116694 5.151465 37 H 3.827508 4.628435 7.092631 3.850436 5.928582 38 H 5.212831 4.584349 6.350540 0.972470 2.488775 39 H 6.458623 4.491695 4.493296 2.328694 3.847231 40 H 6.949124 2.570430 2.608405 5.836232 5.085647 41 H 8.353037 5.191087 2.597651 4.752838 5.391542 42 H 5.823221 3.153860 5.825010 4.845582 2.128019 43 H 2.452407 6.815836 11.105903 6.150684 6.683674 44 H 8.043772 6.191533 6.756478 4.633571 3.130130 45 H 4.439172 8.714829 12.667206 7.041120 8.081960 46 H 4.898324 7.387819 10.111645 3.882551 5.892376 47 H 6.780114 10.858923 14.518253 8.493390 9.731948 48 H 7.108279 9.845958 12.367102 6.148714 8.027182 6 7 8 9 10 6 N 0.000000 7 N 5.130429 0.000000 8 N 6.980290 2.254773 0.000000 9 N 7.612600 10.698732 12.768858 0.000000 10 C 3.203527 2.980903 4.424094 10.334682 0.000000 11 C 2.491470 4.471305 5.864698 10.046303 1.558367 12 C 3.551514 2.430230 3.603360 10.354090 1.549000 13 C 4.652260 3.361870 4.203360 11.780555 1.536038 14 C 3.034555 5.407056 6.926107 10.128056 2.553835 15 C 1.297454 4.929527 6.487763 8.869615 2.547015 16 C 5.509527 4.205698 4.390071 12.886138 2.574282 17 C 5.475845 3.643984 4.509522 12.167824 2.548439 18 C 1.379295 6.027240 7.802885 6.864822 4.411320 19 C 6.842401 5.099843 4.860423 14.184489 3.864204 20 C 6.815354 4.634442 4.967489 13.524028 3.842684 21 C 6.049455 2.199937 1.323639 12.301777 3.533943 22 C 2.314178 6.502372 7.985298 7.766088 4.791720 23 C 7.380692 5.253369 5.111314 14.449866 4.328415 24 C 2.458250 6.739052 8.670108 5.389329 5.516193 25 C 6.440854 1.321879 1.355371 11.803565 4.085033 26 C 3.736049 7.974629 9.821651 4.831790 6.818993 27 C 2.841433 6.462385 8.566905 4.832301 5.547246 28 C 4.873876 8.821478 10.748217 3.509340 7.912321 29 C 4.224026 7.476262 9.610494 3.509752 6.841457 30 C 5.069689 8.600201 10.652817 2.595174 7.922901 31 C 6.470819 9.731256 11.799515 1.160001 9.244404 32 H 3.327964 4.961005 5.978792 10.940194 2.140744 33 H 2.964201 2.720437 4.198895 9.369050 2.164732 34 H 3.991419 3.305039 3.917085 10.998464 2.197746 35 H 2.808515 5.334669 7.110545 9.347418 2.830015 36 H 4.068639 5.512394 6.830453 11.091838 2.771330 37 H 3.274974 6.411619 7.883658 10.194390 3.500354 38 H 3.769560 1.992457 4.082284 9.653280 1.934936 39 H 5.247115 3.539384 4.825745 11.464115 2.713514 40 H 7.577896 5.922800 5.388328 15.027523 4.725740 41 H 7.554827 5.217764 5.568704 13.929966 4.711417 42 H 6.375476 3.227746 2.152861 12.897857 3.925031 43 H 3.356744 7.350495 8.732716 7.730690 5.807866 44 H 7.161991 2.101102 2.150413 12.002177 4.923947 45 H 4.091018 8.431104 10.131582 5.633758 7.126134 46 H 2.472597 5.647349 7.818298 5.649924 4.744685 47 H 5.836514 9.802474 11.669778 3.492127 8.900161 48 H 4.856444 7.560872 9.749319 3.492491 7.154501 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075413 0.000000 15 C 1.507534 2.900735 3.870977 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837521 4.492084 17 C 3.567256 3.638336 1.394849 3.628519 4.912768 18 C 3.672808 4.412004 5.890266 4.293290 2.217678 19 C 4.447712 4.387821 2.448947 4.860631 5.831855 20 C 4.744812 4.797876 2.438521 4.689568 6.168730 21 C 4.829820 2.528380 3.456446 6.032855 5.414218 22 C 3.915454 4.551341 6.182099 4.770536 2.436309 23 C 5.075546 5.073218 2.792477 5.193524 6.529444 24 C 4.941083 5.523983 7.021236 5.352793 3.585984 25 C 5.612395 3.475188 4.082789 6.531284 6.171788 26 C 6.160075 6.703436 8.326688 6.588523 4.722500 27 C 5.226067 5.710868 7.009166 5.442362 4.126572 28 C 7.353988 7.817169 9.424489 7.674128 5.972504 29 C 6.587458 6.981290 8.277678 6.710251 5.511262 30 C 7.538428 7.938926 9.403992 7.727828 6.302863 31 C 8.919135 9.262588 10.705740 9.041828 7.719960 32 H 1.093361 2.820313 2.635206 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184324 2.624643 34 H 2.746494 1.088993 2.863169 4.224694 3.072741 35 H 2.167598 4.191683 3.541375 1.090545 2.755717 36 H 2.171107 4.245502 2.704239 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726278 38 H 3.224505 2.424311 2.713552 3.780875 3.754878 39 H 3.755007 3.880099 2.130443 3.634377 4.939087 40 H 5.160537 5.068034 3.424298 5.641047 6.474513 41 H 5.625925 5.705834 3.422496 5.392473 7.024419 42 H 4.988065 2.864140 3.752881 6.272102 5.569391 43 H 4.950296 5.421937 7.181668 5.813775 3.495942 44 H 6.467501 4.458298 4.880760 7.254570 7.021124 45 H 6.338535 6.921020 8.607434 6.861666 4.845926 46 H 4.583194 5.063761 6.148146 4.728016 3.726657 47 H 8.289265 8.742843 10.415733 8.629955 6.866038 48 H 7.054660 7.380855 8.513508 7.064851 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630680 6.796806 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512652 4.146247 6.839458 4.231982 4.779338 22 C 6.655695 7.280748 1.367527 8.011141 8.550960 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900727 7.769914 1.475711 9.254231 9.142749 25 C 4.684830 4.171937 7.311848 5.296245 4.834825 26 C 9.124266 9.134440 2.510007 10.489532 10.501684 27 C 8.074024 7.529431 2.484058 9.380461 8.907533 28 C 10.313609 10.123243 3.780474 11.671559 11.503342 29 C 9.392843 8.694991 3.763682 10.681055 10.061434 30 C 10.435264 9.928400 4.269684 11.759956 11.305613 31 C 11.783016 11.147787 5.704833 13.092688 12.514531 32 H 2.751531 3.851428 4.310060 3.981739 4.821670 33 H 4.138269 4.472274 3.620173 5.461276 5.724227 34 H 2.923652 4.159916 4.699437 4.202541 5.157464 35 H 4.563968 3.834149 4.110205 5.585827 4.990172 36 H 3.375082 3.006844 5.356551 4.162095 3.855514 37 H 4.556876 4.632061 4.321598 5.525388 5.585754 38 H 3.997447 2.872092 4.913252 5.045400 4.186475 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647538 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413926 4.632969 7.091079 4.060342 5.146428 43 H 7.573001 8.317812 2.212378 8.918190 9.575193 44 H 5.569298 4.710959 8.037675 6.064274 5.265047 45 H 9.262119 9.535480 2.740317 10.628008 10.875577 46 H 7.297149 6.558682 2.673346 8.561414 7.928421 47 H 11.252925 11.158223 4.654764 12.618534 12.536041 48 H 9.718216 8.765736 4.630848 10.952574 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888189 0.000000 23 C 4.793358 8.844423 0.000000 24 C 7.843548 2.537866 9.783531 0.000000 25 C 2.091330 7.716187 5.337616 8.016086 0.000000 26 C 8.969216 3.031486 11.090756 1.400543 9.219335 27 C 7.912596 3.763503 9.721810 1.400290 7.723345 28 C 9.999785 4.411580 12.189341 2.421708 10.038473 29 C 9.060475 4.946481 10.952180 2.422041 8.678717 30 C 10.041832 5.207873 12.127893 2.794156 9.794276 31 C 11.273890 6.619066 13.399598 4.229328 10.874940 32 H 4.832752 4.221059 4.846777 5.693994 5.970477 33 H 3.238880 3.841721 6.110487 4.618110 3.884570 34 H 2.644493 4.519785 5.146228 5.958100 4.136263 35 H 6.343520 4.880743 5.735002 4.918785 6.513621 36 H 6.019823 5.791755 4.337315 6.413440 6.495761 37 H 6.910558 4.656946 5.955568 5.393395 7.551921 38 H 3.704532 5.656310 5.087188 5.589059 3.184292 39 H 4.595392 7.261733 3.369126 7.389943 4.182198 40 H 4.722688 8.516359 2.161401 9.973865 6.027007 41 H 5.583599 9.420752 2.144272 9.812067 5.308395 42 H 1.080324 6.936069 4.875493 8.214265 3.150689 43 H 7.627223 1.079887 9.814688 2.942656 8.520783 44 H 3.135597 8.553189 5.900961 8.606052 1.080414 45 H 9.184781 2.744465 11.344377 2.162216 9.659667 46 H 7.222834 4.025603 8.807588 2.146609 6.914417 47 H 10.899888 5.074688 13.184830 3.404349 11.000992 48 H 9.327910 5.884778 11.093458 3.405005 8.708243 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803788 6.149483 8.073730 7.527952 8.391101 33 H 5.758136 4.829279 6.832911 6.067933 6.966414 34 H 7.024215 6.363496 8.231563 7.673630 8.518311 35 H 6.212589 4.762583 7.163993 5.943162 7.049082 36 H 7.669879 6.423307 8.739001 7.662011 8.736726 37 H 6.492411 5.654703 7.606875 6.901325 7.786370 38 H 6.948525 5.178397 7.790317 6.254832 7.490035 39 H 8.782983 6.971434 9.664029 8.044326 9.336829 40 H 11.151148 10.207667 12.381908 11.535521 12.559007 41 H 11.193814 9.449396 12.122706 10.524668 11.819555 42 H 9.271599 8.449300 10.384340 9.654779 10.559069 43 H 2.929371 4.299342 4.257790 5.300026 5.282806 44 H 9.813065 8.162764 10.524929 8.999046 10.153863 45 H 1.084255 3.402137 2.131732 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280838 3.311162 0.000000 34 H 9.882640 2.593371 1.778220 0.000000 35 H 8.298422 3.058451 4.284263 4.731337 0.000000 36 H 10.024436 2.492502 4.744051 4.530417 1.775870 37 H 9.105255 2.474291 4.898215 4.856637 1.774414 38 H 8.657094 4.034873 2.572957 3.479161 3.481827 39 H 10.487241 4.307475 4.508504 4.617103 3.520600 40 H 13.918454 4.511662 6.141413 4.677974 6.461224 41 H 12.964909 5.797736 6.571338 6.157235 5.546245 42 H 11.839356 4.756532 3.631926 2.540548 6.742439 43 H 6.622704 5.156362 4.672027 5.294013 5.938848 44 H 11.139366 6.907508 4.774857 5.187931 7.120443 45 H 4.583610 6.828098 6.012575 7.076970 6.644825 46 H 4.597284 5.590114 4.284410 5.828583 3.961096 47 H 2.675855 8.947507 7.747377 9.089513 8.164043 48 H 2.675816 8.060166 6.518780 8.176724 6.188486 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980328 4.815875 0.000000 39 H 3.153433 4.692149 2.393190 0.000000 40 H 4.969704 6.178745 6.022914 4.948357 0.000000 41 H 4.520726 6.287314 4.733352 2.493876 4.298097 42 H 6.245863 7.042954 4.521949 5.253635 4.319438 43 H 6.830315 5.623544 6.644791 8.319546 9.356144 44 H 7.183507 8.308044 3.708117 4.556723 6.825973 45 H 7.949718 6.655048 7.500347 9.294672 11.201852 46 H 5.631956 5.100392 4.219918 5.944620 9.440929 47 H 9.706877 8.492786 8.836541 10.724848 13.291618 48 H 7.932493 7.349073 6.310326 8.009609 11.864327 41 42 43 44 45 41 H 0.000000 42 H 6.041428 0.000000 43 H 10.463953 7.607143 0.000000 44 H 5.538930 4.166622 9.360770 0.000000 45 H 11.637313 9.365275 2.295141 10.335131 0.000000 46 H 8.426300 7.828790 4.766047 7.323742 4.294960 47 H 13.175707 11.237839 4.714504 11.497713 2.454779 48 H 10.460244 10.015771 6.315960 8.905373 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8965913359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544755018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3029 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3138 2907. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000003511 -0.000002307 2 9 0.000000385 -0.000002275 -0.000000370 3 9 -0.000000345 0.000002022 0.000000480 4 8 -0.000000245 0.000001678 0.000000639 5 7 0.000000192 -0.000000887 0.000003255 6 7 0.000000109 -0.000000435 -0.000001699 7 7 0.000000017 0.000000616 0.000004191 8 7 0.000000272 -0.000000730 0.000005765 9 7 -0.000000315 0.000001950 -0.000000603 10 6 -0.000000051 0.000000208 0.000000173 11 6 0.000000007 -0.000000409 -0.000001809 12 6 0.000000283 -0.000001341 0.000001516 13 6 -0.000000127 0.000000678 0.000000246 14 6 -0.000000280 0.000001181 -0.000003102 15 6 0.000000080 -0.000001207 -0.000001825 16 6 0.000000110 -0.000000560 -0.000000039 17 6 -0.000000407 0.000002415 0.000000608 18 6 0.000000303 -0.000001526 -0.000001737 19 6 0.000000019 -0.000000159 0.000000045 20 6 -0.000000483 0.000002890 0.000000683 21 6 0.000000381 -0.000001695 0.000004243 22 6 0.000000507 -0.000003244 -0.000002206 23 6 -0.000000284 0.000001587 0.000000406 24 6 0.000000076 -0.000000807 -0.000001581 25 6 0.000000015 0.000000530 0.000005564 26 6 0.000000238 -0.000001796 -0.000002063 27 6 -0.000000186 0.000000895 -0.000000794 28 6 0.000000158 -0.000001063 -0.000001828 29 6 -0.000000271 0.000001603 -0.000000561 30 6 -0.000000064 0.000000641 -0.000001091 31 6 -0.000000362 0.000001317 -0.000000751 32 1 0.000000216 -0.000001417 -0.000002174 33 1 0.000000305 -0.000001494 0.000001634 34 1 0.000000471 -0.000002578 0.000001094 35 1 -0.000000442 0.000002183 -0.000002740 36 1 -0.000000365 0.000001755 -0.000003058 37 1 -0.000000213 0.000000699 -0.000004464 38 1 -0.000000281 0.000001798 0.000001927 39 1 -0.000000585 0.000003400 0.000000814 40 1 0.000000207 -0.000001171 -0.000000173 41 1 -0.000000732 0.000004241 0.000000963 42 1 0.000000574 -0.000002864 0.000003781 43 1 0.000000714 -0.000004392 -0.000002364 44 1 -0.000000151 0.000001648 0.000006620 45 1 0.000000491 -0.000003091 -0.000002638 46 1 -0.000000299 0.000001644 -0.000000481 47 1 0.000000276 -0.000001839 -0.000002169 48 1 -0.000000517 0.000002919 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000016 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= -1.36D-12 DEPred=-1.59D-11 R= 8.56D-02 Trust test= 8.56D-02 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00153 0.00309 0.00352 0.00537 0.00599 Eigenvalues --- 0.00771 0.00914 0.01243 0.01452 0.01504 Eigenvalues --- 0.01690 0.01857 0.01923 0.02079 0.02102 Eigenvalues --- 0.02147 0.02159 0.02165 0.02196 0.02207 Eigenvalues --- 0.02212 0.02216 0.02217 0.02246 0.02261 Eigenvalues --- 0.02274 0.02285 0.02298 0.02321 0.02471 Eigenvalues --- 0.02509 0.02518 0.02712 0.03482 0.03889 Eigenvalues --- 0.04959 0.05202 0.05288 0.05554 0.05612 Eigenvalues --- 0.05691 0.06016 0.06488 0.06544 0.07006 Eigenvalues --- 0.07704 0.08339 0.08415 0.09336 0.12356 Eigenvalues --- 0.14659 0.15344 0.15619 0.15917 0.15989 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16027 0.16076 0.16166 0.16436 0.17140 Eigenvalues --- 0.17571 0.19537 0.20601 0.21965 0.22244 Eigenvalues --- 0.22802 0.23149 0.23302 0.23894 0.24118 Eigenvalues --- 0.24202 0.24716 0.24859 0.25017 0.25108 Eigenvalues --- 0.25340 0.25862 0.26024 0.26607 0.27341 Eigenvalues --- 0.28373 0.28937 0.29810 0.30920 0.31971 Eigenvalues --- 0.32497 0.32821 0.33867 0.34517 0.34519 Eigenvalues --- 0.34570 0.34637 0.34764 0.34899 0.35063 Eigenvalues --- 0.35482 0.35490 0.35559 0.35618 0.35655 Eigenvalues --- 0.35739 0.35837 0.36048 0.36075 0.36239 Eigenvalues --- 0.36450 0.40371 0.41473 0.41962 0.42630 Eigenvalues --- 0.43124 0.43535 0.44318 0.45861 0.46525 Eigenvalues --- 0.46601 0.46849 0.47515 0.47762 0.47939 Eigenvalues --- 0.48080 0.49137 0.49943 0.50037 0.52115 Eigenvalues --- 0.52407 0.53573 0.55148 0.56432 0.61427 Eigenvalues --- 0.64368 0.65344 1.29000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.11325908D-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= 1.53299477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04894 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11083 A59 2.25130 -0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 -0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 -0.00000 0.00000 0.00000 0.00000 -1.02789 D11 1.05851 0.00000 0.00000 0.00000 0.00000 1.05852 D12 3.12159 -0.00000 0.00000 0.00000 0.00000 3.12159 D13 1.97349 0.00000 0.00000 0.00000 0.00000 1.97349 D14 -2.22329 0.00000 0.00000 -0.00000 -0.00000 -2.22329 D15 -0.16021 0.00000 0.00000 -0.00000 -0.00000 -0.16021 D16 -0.01597 -0.00000 0.00000 0.00000 0.00000 -0.01597 D17 3.13219 0.00000 0.00000 0.00000 0.00000 3.13219 D18 -3.02905 -0.00000 0.00000 0.00000 0.00000 -3.02905 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13792 -0.00000 0.00000 -0.00000 -0.00000 -3.13792 D22 0.00218 0.00000 0.00000 0.00000 0.00000 0.00219 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D25 3.13555 -0.00000 0.00000 -0.00000 -0.00000 3.13555 D26 0.01435 0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D30 -0.92146 -0.00000 0.00000 -0.00000 -0.00000 -0.92146 D31 1.25030 0.00000 0.00000 -0.00000 -0.00000 1.25030 D32 -2.98724 -0.00000 0.00000 -0.00000 -0.00000 -2.98724 D33 -2.99228 0.00000 0.00000 -0.00000 -0.00000 -2.99228 D34 -0.82052 0.00000 0.00000 -0.00000 -0.00000 -0.82052 D35 1.22512 -0.00000 0.00000 -0.00000 -0.00000 1.22512 D36 1.17458 0.00000 0.00000 -0.00000 -0.00000 1.17458 D37 -2.93685 0.00000 0.00000 -0.00000 -0.00000 -2.93685 D38 -0.89121 0.00000 0.00000 -0.00000 -0.00000 -0.89121 D39 1.23003 0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 -0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 -0.00000 0.00000 0.00000 0.00000 1.20069 D44 -0.90652 -0.00000 0.00000 0.00000 0.00000 -0.90652 D45 -0.88812 0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20371 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0.02398 -0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00930 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11923 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00616 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12351 -0.00000 0.00000 0.00000 0.00000 3.12351 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.097994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700843 2.596250 2 9 0 -3.549684 -1.000782 1.766251 3 9 0 -6.991778 -0.957083 -1.399334 4 8 0 -0.814821 0.236817 -1.265366 5 7 0 -2.119608 2.019188 0.700820 6 7 0 1.555887 -1.052526 0.249812 7 7 0 -1.849212 2.725851 -0.421410 8 7 0 -3.659215 3.572154 0.623418 9 7 0 8.633530 0.989584 -1.670714 10 6 0 -1.514226 -0.222231 -0.134396 11 6 0 -0.878652 -1.580643 0.289006 12 6 0 -1.367576 0.817608 1.004301 13 6 0 -2.998774 -0.433029 -0.467706 14 6 0 -0.818985 -2.561754 -0.886289 15 6 0 0.489612 -1.408105 0.897892 16 6 0 -3.943032 -0.806609 0.487162 17 6 0 -3.470908 -0.247056 -1.766977 18 6 0 2.659179 -0.984081 1.074747 19 6 0 -5.286093 -0.989014 0.207862 20 6 0 -4.810035 -0.419421 -2.100351 21 6 0 -3.204279 2.529763 1.300526 22 6 0 2.417776 -1.300044 2.383190 23 6 0 -5.695320 -0.787499 -1.100886 24 6 0 3.954263 -0.573956 0.498312 25 6 0 -2.799578 3.644638 -0.421952 26 6 0 5.152420 -0.726557 1.207293 27 6 0 3.990806 -0.017151 -0.785995 28 6 0 6.357907 -0.324049 0.655522 29 6 0 5.190885 0.386857 -1.349360 30 6 0 6.380050 0.235765 -0.627396 31 6 0 7.626290 0.652371 -1.204497 32 1 0 -1.530043 -1.997431 1.061932 33 1 0 -0.313482 1.081797 1.108098 34 1 0 -1.735792 0.429421 1.952791 35 1 0 -0.160504 -2.178857 -1.666726 36 1 0 -1.815190 -2.714662 -1.308055 37 1 0 -0.436337 -3.526911 -0.546363 38 1 0 -1.012994 1.183562 -1.365854 39 1 0 -2.758166 0.034172 -2.532317 40 1 0 -5.982969 -1.275889 0.984872 41 1 0 -5.163907 -0.272617 -3.113447 42 1 0 -3.613704 2.120653 2.212722 43 1 0 3.102703 -1.306842 3.218046 44 1 0 -2.867121 4.390593 -1.200594 45 1 0 5.152870 -1.174018 2.194910 46 1 0 3.064575 0.097056 -1.336389 47 1 0 7.280860 -0.447000 1.210511 48 1 0 5.210593 0.819625 -2.343101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599709 4.266360 6.292705 0.000000 5 N 5.073747 3.507205 6.083328 2.957229 0.000000 6 N 2.560109 5.326267 8.705824 3.094903 4.811247 7 N 5.960498 4.643842 6.400494 2.824450 1.353472 8 N 7.159323 4.714850 5.975909 4.773107 2.188169 9 N 9.347976 12.814250 15.748442 9.486955 11.059577 10 C 3.851001 2.891659 5.669537 1.406764 2.467393 11 C 2.834448 3.106912 6.372568 2.392343 3.829927 12 C 3.663041 2.940869 6.368567 2.407124 1.449637 13 C 5.014876 2.369897 4.133600 2.419629 2.855128 14 C 3.920857 4.114525 6.398560 2.824131 5.019519 15 C 1.745011 4.151610 7.839124 3.014465 4.311983 16 C 5.234331 1.352219 3.588365 3.734407 3.369816 17 C 6.251435 3.613587 3.610516 2.746005 3.612741 18 C 2.534319 6.247274 9.963070 4.362957 5.656523 19 C 6.542723 2.333202 2.343813 4.864703 4.395329 20 C 7.400207 4.108172 2.353828 4.133955 4.586041 21 C 5.943000 3.577843 5.813131 4.189381 1.340465 22 C 1.715535 6.006725 10.147158 5.111124 5.868179 23 C 7.497854 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622275 11.115920 5.148988 6.607368 25 C 7.097773 5.189492 6.301242 4.032847 2.089274 26 C 4.705540 8.724348 12.422930 6.530704 7.789610 27 C 4.968972 8.021252 11.039783 4.836150 6.610178 28 C 6.079533 9.992600 13.521733 7.446638 8.795515 29 C 6.287220 9.382437 12.256669 6.008167 7.766019 30 C 6.759389 10.288743 13.447103 7.223101 8.785724 31 C 8.190411 11.681638 14.707693 8.451553 10.024019 32 H 2.775227 2.359730 6.080354 3.304500 4.075686 33 H 3.334263 3.904268 7.419156 2.568786 2.075252 34 H 3.346330 2.317430 6.386276 3.352882 2.059637 35 H 4.388055 4.965857 6.944821 2.534699 5.202590 36 H 4.787531 3.923928 5.467585 3.116695 5.151465 37 H 3.827514 4.628438 7.092629 3.850437 5.928582 38 H 5.212827 4.584347 6.350539 0.972470 2.488776 39 H 6.458620 4.491695 4.493296 2.328695 3.847236 40 H 6.949126 2.570430 2.608404 5.836232 5.085645 41 H 8.353035 5.191087 2.597651 4.752838 5.391545 42 H 5.823211 3.153854 5.825014 4.845583 2.128019 43 H 2.452407 6.815837 11.105903 6.150680 6.683669 44 H 8.043765 6.191526 6.756473 4.633571 3.130130 45 H 4.439172 8.714827 12.667207 7.041116 8.081943 46 H 4.898325 7.387831 10.111647 3.882563 5.892416 47 H 6.780114 10.858923 14.518253 8.493387 9.731940 48 H 7.108280 9.845969 12.367103 6.148723 8.027219 6 7 8 9 10 6 N 0.000000 7 N 5.130436 0.000000 8 N 6.980296 2.254774 0.000000 9 N 7.612599 10.698751 12.768880 0.000000 10 C 3.203529 2.980903 4.424094 10.334686 0.000000 11 C 2.491470 4.471305 5.864697 10.046302 1.558367 12 C 3.551519 2.430230 3.603360 10.354101 1.549000 13 C 4.652262 3.361869 4.203359 11.780558 1.536038 14 C 3.034552 5.407056 6.926106 10.128049 2.553835 15 C 1.297454 4.929528 6.487763 8.869615 2.547014 16 C 5.509530 4.205694 4.390066 12.886142 2.574283 17 C 5.475845 3.643985 4.509525 12.167825 2.548439 18 C 1.379296 6.027244 7.802889 6.864822 4.411321 19 C 6.842403 5.099839 4.860418 14.184492 3.864204 20 C 6.815354 4.634442 4.967492 13.524028 3.842684 21 C 6.049461 2.199937 1.323639 12.301795 3.533943 22 C 2.314178 6.502369 7.985294 7.766089 4.791718 23 C 7.380692 5.253367 5.111313 14.449868 4.328415 24 C 2.458250 6.739061 8.670117 5.389329 5.516195 25 C 6.440861 1.321879 1.355371 11.803587 4.085033 26 C 3.736051 7.974625 9.821646 4.831790 6.818992 27 C 2.841431 6.462414 8.566935 4.832301 5.547253 28 C 4.873877 8.821479 10.748217 3.509340 7.912321 29 C 4.224025 7.476292 9.610527 3.509752 6.841465 30 C 5.069688 8.600216 10.652834 2.595174 7.922904 31 C 6.470818 9.731274 11.799535 1.160002 9.244409 32 H 3.327964 4.961005 5.978791 10.940193 2.140744 33 H 2.964208 2.720437 4.198895 9.369062 2.164732 34 H 3.991423 3.305039 3.917085 10.998474 2.197746 35 H 2.808512 5.334671 7.110546 9.347410 2.830016 36 H 4.068637 5.512394 6.830452 11.091831 2.771330 37 H 3.274970 6.411620 7.883657 10.194380 3.500354 38 H 3.769564 1.992458 4.082286 9.653290 1.934936 39 H 5.247114 3.539388 4.825750 11.464115 2.713514 40 H 7.577899 5.922796 5.388321 15.027527 4.725740 41 H 7.554825 5.217765 5.568709 13.929964 4.711417 42 H 6.375480 3.227746 2.152861 12.897873 3.925031 43 H 3.356744 7.350491 8.732710 7.730692 5.807864 44 H 7.161998 2.101102 2.150413 12.002202 4.923946 45 H 4.091022 8.431089 10.131563 5.633757 7.126131 46 H 2.472592 5.647394 7.818344 5.649924 4.744698 47 H 5.836516 9.802467 11.669769 3.492127 8.900160 48 H 4.856441 7.560915 9.749366 3.492491 7.154511 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075412 0.000000 15 C 1.507534 2.900735 3.870977 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837522 4.492085 17 C 3.567255 3.638338 1.394849 3.628517 4.912767 18 C 3.672809 4.412006 5.890267 4.293289 2.217678 19 C 4.447712 4.387821 2.448947 4.860631 5.831856 20 C 4.744811 4.797878 2.438521 4.689565 6.168729 21 C 4.829819 2.528380 3.456446 6.032855 5.414217 22 C 3.915454 4.551337 6.182097 4.770537 2.436309 23 C 5.075546 5.073219 2.792477 5.193523 6.529444 24 C 4.941083 5.523988 7.021237 5.352790 3.585984 25 C 5.612395 3.475187 4.082787 6.531283 6.171788 26 C 6.160077 6.703432 8.326688 6.588528 4.722501 27 C 5.226065 5.710888 7.009171 5.442348 4.126571 28 C 7.353989 7.817168 9.424489 7.674131 5.972505 29 C 6.587456 6.981309 8.277683 6.710237 5.511261 30 C 7.538428 7.938935 9.403995 7.727823 6.302863 31 C 8.919134 9.262598 10.705743 9.041821 7.719960 32 H 1.093361 2.820312 2.635206 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184325 2.624644 34 H 2.746493 1.088993 2.863171 4.224694 3.072740 35 H 2.167598 4.191684 3.541375 1.090545 2.755717 36 H 2.171107 4.245502 2.704238 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726279 38 H 3.224505 2.424311 2.713551 3.780875 3.754878 39 H 3.755005 3.880101 2.130443 3.634373 4.939085 40 H 5.160538 5.068034 3.424298 5.641048 6.474515 41 H 5.625924 5.705836 3.422496 5.392470 7.024418 42 H 4.988064 2.864140 3.752882 6.272102 5.569390 43 H 4.950296 5.421932 7.181666 5.813777 3.495942 44 H 6.467501 4.458298 4.880757 7.254569 7.021125 45 H 6.338539 6.921007 8.607432 6.861680 4.845930 46 H 4.583189 5.063792 6.148154 4.727991 3.726655 47 H 8.289268 8.742837 10.415732 8.629962 6.866040 48 H 7.054656 7.380881 8.513515 7.064830 6.144467 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630682 6.796805 0.000000 19 C 1.383869 2.783054 7.992425 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512649 4.146251 6.839460 4.231980 4.779342 22 C 6.655695 7.280746 1.367527 8.011142 8.550958 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900730 7.769914 1.475711 9.254233 9.142749 25 C 4.684825 4.171938 7.311851 5.296240 4.834826 26 C 9.124267 9.134440 2.510008 10.489533 10.501683 27 C 8.074030 7.529432 2.484058 9.380465 8.907534 28 C 10.313611 10.123242 3.780474 11.671561 11.503342 29 C 9.392849 8.694993 3.763682 10.681059 10.061435 30 C 10.435268 9.928401 4.269684 11.759959 11.305613 31 C 11.783020 11.147787 5.704833 13.092691 12.514531 32 H 2.751533 3.851428 4.310060 3.981740 4.821670 33 H 4.138269 4.472275 3.620176 5.461277 5.724228 34 H 2.923653 4.159918 4.699438 4.202543 5.157466 35 H 4.563969 3.834146 4.110204 5.585828 4.990169 36 H 3.375083 3.006840 5.356550 4.162095 3.855511 37 H 4.556877 4.632058 4.321597 5.525388 5.585751 38 H 3.997446 2.872091 4.913254 5.045398 4.186474 39 H 3.350832 1.082975 6.587517 3.865994 2.145346 40 H 2.151576 3.865440 8.647540 1.082441 3.409973 41 H 3.839279 2.163303 8.902124 3.399889 1.083115 42 H 3.413924 4.632973 7.091080 4.060342 5.146434 43 H 7.573001 8.317810 2.212379 8.918191 9.575191 44 H 5.569292 4.710959 8.037679 6.064268 5.265046 45 H 9.262118 9.535479 2.740317 10.628008 10.875577 46 H 7.297158 6.558686 2.673346 8.561420 7.928422 47 H 11.252925 11.158222 4.654764 12.618534 12.536041 48 H 9.718224 8.765739 4.630848 10.952580 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888185 0.000000 23 C 4.793360 8.844422 0.000000 24 C 7.843555 2.537866 9.783532 0.000000 25 C 2.091330 7.716183 5.337613 8.016096 0.000000 26 C 8.969210 3.031485 11.090756 1.400543 9.219331 27 C 7.912622 3.763505 9.721812 1.400290 7.723376 28 C 9.999784 4.411580 12.189341 2.421709 10.038474 29 C 9.060503 4.946483 10.952183 2.422041 8.678750 30 C 10.041847 5.207875 12.127895 2.794156 9.794294 31 C 11.273907 6.619067 13.399599 4.229328 10.874960 32 H 4.832751 4.221060 4.846777 5.693994 5.970475 33 H 3.238880 3.841718 6.110487 4.618117 3.884570 34 H 2.644493 4.519781 5.146231 5.958104 4.136263 35 H 6.343521 4.880744 5.735001 4.918781 6.513622 36 H 6.019823 5.791756 4.337313 6.413437 6.495760 37 H 6.910558 4.656949 5.955567 5.393390 7.551920 38 H 3.704534 5.656307 5.087186 5.589063 3.184294 39 H 4.595398 7.261730 3.369126 7.389942 4.182203 40 H 4.722684 8.516360 2.161401 9.973868 6.027000 41 H 5.583604 9.420750 2.144272 9.812065 5.308397 42 H 1.080324 6.936064 4.875497 8.214271 3.150689 43 H 7.627217 1.079887 9.814688 2.942657 8.520778 44 H 3.135597 8.553186 5.900957 8.606062 1.080414 45 H 9.184762 2.744462 11.344377 2.162216 9.659650 46 H 7.222875 4.025606 8.807591 2.146609 6.914465 47 H 10.899879 5.074687 13.184830 3.404349 11.000985 48 H 9.327951 5.884781 11.093461 3.405005 8.708291 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788427 0.000000 29 C 2.788843 1.385926 2.426289 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803790 6.149481 8.073731 7.527950 8.391101 33 H 5.758131 4.829303 6.832910 6.067956 6.966426 34 H 7.024210 6.363513 8.231561 7.673648 8.518320 35 H 6.212594 4.762566 7.163996 5.943145 7.049075 36 H 7.669884 6.423293 8.739004 7.661998 8.736720 37 H 6.492418 5.654682 7.606879 6.901305 7.786362 38 H 6.948523 5.178413 7.790317 6.254848 7.490043 39 H 8.782982 6.971435 9.664028 8.044326 9.336829 40 H 11.151149 10.207673 12.381910 11.535527 12.559011 41 H 11.193813 9.449394 12.122705 10.524667 11.819553 42 H 9.271592 8.449324 10.384338 9.654805 10.559081 43 H 2.929368 4.299346 4.257789 5.300030 5.282809 44 H 9.813062 8.162797 10.524930 8.999082 10.153882 45 H 1.084255 3.402136 2.131731 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147708 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280850 3.311162 0.000000 34 H 9.882650 2.593371 1.778220 0.000000 35 H 8.298414 3.058451 4.284263 4.731337 0.000000 36 H 10.024430 2.492502 4.744051 4.530417 1.775870 37 H 9.105245 2.474291 4.898216 4.856636 1.774414 38 H 8.657103 4.034873 2.572957 3.479162 3.481828 39 H 10.487241 4.307473 4.508505 4.617106 3.520596 40 H 13.918458 4.511664 6.141413 4.677976 6.461224 41 H 12.964908 5.797735 6.571339 6.157239 5.546241 42 H 11.839371 4.756530 3.631925 2.540548 6.742440 43 H 6.622707 5.156362 4.672023 5.294008 5.938849 44 H 11.139389 6.907507 4.774857 5.187931 7.120444 45 H 4.583609 6.828102 6.012559 7.076956 6.644839 46 H 4.597284 5.590110 4.284449 5.828610 3.961066 47 H 2.675855 8.947509 7.747370 9.089506 8.164051 48 H 2.675816 8.060162 6.518812 8.176748 6.188462 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980328 4.815875 0.000000 39 H 3.153429 4.692144 2.393190 0.000000 40 H 4.969705 6.178747 6.022912 4.948357 0.000000 41 H 4.520722 6.287310 4.733351 2.493876 4.298097 42 H 6.245862 7.042953 4.521950 5.253641 4.319436 43 H 6.830316 5.623547 6.644788 8.319542 9.356145 44 H 7.183506 8.308044 3.708118 4.556727 6.825965 45 H 7.949730 6.655067 7.500340 9.294671 11.201852 46 H 5.631933 5.100359 4.219945 5.944621 9.440937 47 H 9.706884 8.492796 8.836538 10.724847 13.291619 48 H 7.932473 7.349044 6.310348 8.009610 11.864334 41 42 43 44 45 41 H 0.000000 42 H 6.041435 0.000000 43 H 10.463950 7.607136 0.000000 44 H 5.538931 4.166622 9.360766 0.000000 45 H 11.637313 9.365255 2.295133 10.335115 0.000000 46 H 8.426298 7.828828 4.766053 7.323791 4.294960 47 H 13.175706 11.237829 4.714501 11.497706 2.454778 48 H 10.460242 10.015808 6.315965 8.905425 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478097 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833803 0.0627135 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8964429963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8543271615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3366 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2314 1749. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000491 -0.000003471 -0.000002336 2 9 0.000000386 -0.000002273 -0.000000368 3 9 -0.000000398 0.000002034 0.000000465 4 8 -0.000000279 0.000001653 0.000000593 5 7 0.000000187 -0.000000905 0.000003320 6 7 -0.000000087 -0.000000409 -0.000001521 7 7 -0.000000098 0.000000516 0.000004134 8 7 0.000000334 -0.000000747 0.000005666 9 7 -0.000000554 0.000001903 -0.000000492 10 6 -0.000000039 0.000000170 0.000000294 11 6 0.000000087 -0.000000388 -0.000001769 12 6 0.000000305 -0.000001342 0.000001466 13 6 -0.000000113 0.000000660 0.000000274 14 6 -0.000000275 0.000001177 -0.000003096 15 6 0.000000311 -0.000001238 -0.000001950 16 6 0.000000204 -0.000000561 0.000000004 17 6 -0.000000472 0.000002422 0.000000529 18 6 0.000000219 -0.000001520 -0.000001879 19 6 -0.000000124 -0.000000149 -0.000000094 20 6 -0.000000489 0.000002885 0.000000696 21 6 0.000000435 -0.000001694 0.000004210 22 6 0.000000566 -0.000003306 -0.000002160 23 6 -0.000000148 0.000001579 0.000000514 24 6 0.000000162 -0.000000831 -0.000001574 25 6 0.000000009 0.000000654 0.000005656 26 6 0.000000239 -0.000001841 -0.000002138 27 6 -0.000000203 0.000000963 -0.000000762 28 6 0.000000085 -0.000001241 -0.000001703 29 6 -0.000000463 0.000001703 -0.000000582 30 6 -0.000000300 0.000000569 -0.000000960 31 6 0.000000279 0.000001510 -0.000001051 32 1 0.000000205 -0.000001433 -0.000002160 33 1 0.000000301 -0.000001499 0.000001632 34 1 0.000000457 -0.000002573 0.000001087 35 1 -0.000000453 0.000002176 -0.000002723 36 1 -0.000000389 0.000001745 -0.000003070 37 1 -0.000000213 0.000000703 -0.000004474 38 1 -0.000000273 0.000001852 0.000001920 39 1 -0.000000566 0.000003409 0.000000815 40 1 0.000000230 -0.000001164 -0.000000162 41 1 -0.000000726 0.000004248 0.000000977 42 1 0.000000558 -0.000002861 0.000003798 43 1 0.000000757 -0.000004393 -0.000002331 44 1 -0.000000162 0.000001646 0.000006620 45 1 0.000000502 -0.000003198 -0.000002673 46 1 -0.000000308 0.000001736 -0.000000438 47 1 0.000000328 -0.000001924 -0.000002216 48 1 -0.000000506 0.000003045 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000134 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 DE= 1.82D-11 DEPred=-2.10D-12 R=-8.67D+00 Trust test=-8.67D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00196 0.00318 0.00386 0.00482 0.00611 Eigenvalues --- 0.00777 0.00937 0.01130 0.01469 0.01519 Eigenvalues --- 0.01684 0.01855 0.01922 0.02088 0.02102 Eigenvalues --- 0.02148 0.02161 0.02167 0.02195 0.02206 Eigenvalues --- 0.02212 0.02214 0.02216 0.02247 0.02261 Eigenvalues --- 0.02274 0.02287 0.02307 0.02321 0.02471 Eigenvalues --- 0.02509 0.02522 0.02714 0.03561 0.03881 Eigenvalues --- 0.04960 0.05206 0.05315 0.05560 0.05613 Eigenvalues --- 0.05687 0.06049 0.06516 0.06586 0.06979 Eigenvalues --- 0.07700 0.08283 0.08437 0.09324 0.12343 Eigenvalues --- 0.14703 0.14899 0.15486 0.15882 0.15985 Eigenvalues --- 0.15991 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16023 0.16075 0.16157 0.16410 0.17124 Eigenvalues --- 0.17579 0.19544 0.20615 0.21929 0.22136 Eigenvalues --- 0.22796 0.23054 0.23367 0.23788 0.23961 Eigenvalues --- 0.24271 0.24700 0.24850 0.24986 0.25101 Eigenvalues --- 0.25365 0.25878 0.26023 0.26543 0.27333 Eigenvalues --- 0.28367 0.28974 0.29767 0.30570 0.31886 Eigenvalues --- 0.32443 0.32720 0.33740 0.34447 0.34518 Eigenvalues --- 0.34531 0.34630 0.34731 0.34864 0.35098 Eigenvalues --- 0.35415 0.35491 0.35543 0.35591 0.35662 Eigenvalues --- 0.35746 0.35816 0.36030 0.36062 0.36202 Eigenvalues --- 0.36425 0.40333 0.41361 0.41961 0.42622 Eigenvalues --- 0.43145 0.43445 0.44223 0.45678 0.46070 Eigenvalues --- 0.46566 0.46846 0.47448 0.47756 0.47865 Eigenvalues --- 0.47944 0.49195 0.49961 0.50226 0.51904 Eigenvalues --- 0.52393 0.53570 0.55058 0.56357 0.61118 Eigenvalues --- 0.64054 0.65518 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.90789676D-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: 0.04521 0.95479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04894 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64438 0.00000 0.00000 -0.00000 0.00000 2.64438 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 0.00000 -0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 0.00000 2.26768 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92926 0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 -0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 -0.00000 0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 0.00000 1.90051 A25 1.94869 0.00000 -0.00000 0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 0.00000 2.03145 A30 1.92585 0.00000 -0.00000 0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 -0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 -0.00000 0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 0.00000 2.07391 A47 2.20541 -0.00000 -0.00000 0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 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0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 -0.00000 0.00000 0.00000 0.00319 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.413827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700849 2.596251 2 9 0 -3.549682 -1.000777 1.766255 3 9 0 -6.991781 -0.957083 -1.399325 4 8 0 -0.814822 0.236809 -1.265371 5 7 0 -2.119603 2.019189 0.700810 6 7 0 1.555885 -1.052527 0.249813 7 7 0 -1.849207 2.725848 -0.421422 8 7 0 -3.659205 3.572159 0.623406 9 7 0 8.633526 0.989599 -1.670706 10 6 0 -1.514226 -0.222234 -0.134398 11 6 0 -0.878653 -1.580645 0.289007 12 6 0 -1.367573 0.817609 1.004295 13 6 0 -2.998774 -0.433032 -0.467705 14 6 0 -0.818987 -2.561760 -0.886284 15 6 0 0.489611 -1.408107 0.897894 16 6 0 -3.943032 -0.806607 0.487166 17 6 0 -3.470910 -0.247062 -1.766976 18 6 0 2.659178 -0.984083 1.074748 19 6 0 -5.286093 -0.989011 0.207869 20 6 0 -4.810038 -0.419426 -2.100347 21 6 0 -3.204272 2.529769 1.300517 22 6 0 2.417776 -1.300049 2.383190 23 6 0 -5.695322 -0.787500 -1.100879 24 6 0 3.954262 -0.573955 0.498313 25 6 0 -2.799570 3.644637 -0.421967 26 6 0 5.152421 -0.726580 1.207285 27 6 0 3.990800 -0.017124 -0.785983 28 6 0 6.357908 -0.324068 0.655515 29 6 0 5.190879 0.386888 -1.349345 30 6 0 6.380047 0.235773 -0.627391 31 6 0 7.626287 0.652383 -1.204490 32 1 0 -1.530044 -1.997431 1.061935 33 1 0 -0.313478 1.081796 1.108090 34 1 0 -1.735789 0.429425 1.952786 35 1 0 -0.160507 -2.178866 -1.666723 36 1 0 -1.815193 -2.714668 -1.308050 37 1 0 -0.436340 -3.526916 -0.546356 38 1 0 -1.012993 1.183554 -1.365861 39 1 0 -2.758170 0.034163 -2.532318 40 1 0 -5.982968 -1.275883 0.984881 41 1 0 -5.163911 -0.272625 -3.113442 42 1 0 -3.613697 2.120663 2.212714 43 1 0 3.102704 -1.306847 3.218045 44 1 0 -2.867112 4.390589 -1.200611 45 1 0 5.152874 -1.174062 2.194892 46 1 0 3.064567 0.097100 -1.336369 47 1 0 7.280863 -0.447037 1.210496 48 1 0 5.210584 0.819676 -2.343078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599713 4.266360 6.292705 0.000000 5 N 5.073752 3.507206 6.083328 2.957229 0.000000 6 N 2.560109 5.326264 8.705823 3.094903 4.811242 7 N 5.960503 4.643843 6.400495 2.824450 1.353472 8 N 7.159328 4.714853 5.975912 4.773107 2.188169 9 N 9.347975 12.814245 15.748443 9.486953 11.059563 10 C 3.851004 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106912 6.372568 2.392343 3.829928 12 C 3.663046 2.940869 6.368566 2.407124 1.449637 13 C 5.014876 2.369897 4.133600 2.419629 2.855128 14 C 3.920855 4.114526 6.398561 2.824130 5.019519 15 C 1.745011 4.151609 7.839123 3.014466 4.311983 16 C 5.234331 1.352219 3.588365 3.734407 3.369816 17 C 6.251436 3.613587 3.610516 2.746005 3.612741 18 C 2.534319 6.247271 9.963070 4.362959 5.656520 19 C 6.542722 2.333202 2.343813 4.864703 4.395329 20 C 7.400207 4.108172 2.353828 4.133955 4.586041 21 C 5.943006 3.577845 5.813132 4.189381 1.340465 22 C 1.715535 6.006723 10.147157 5.111127 5.868181 23 C 7.497853 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622271 11.115919 5.148988 6.607362 25 C 7.097779 5.189495 6.301245 4.032846 2.089274 26 C 4.705540 8.724347 12.422930 6.530707 7.789615 27 C 4.968971 8.021244 11.039783 4.836146 6.610155 28 C 6.079533 9.992598 13.521733 7.446640 8.795516 29 C 6.287219 9.382429 12.256670 6.008163 7.765996 30 C 6.759388 10.288738 13.447103 7.223100 8.785713 31 C 8.190410 11.681633 14.707693 8.451552 10.024006 32 H 2.775226 2.359729 6.080353 3.304500 4.075687 33 H 3.334270 3.904267 7.419156 2.568787 2.075252 34 H 3.346335 2.317429 6.386274 3.352882 2.059637 35 H 4.388053 4.965857 6.944823 2.534698 5.202589 36 H 4.787529 3.923930 5.467587 3.116694 5.151465 37 H 3.827510 4.628439 7.092631 3.850436 5.928582 38 H 5.212831 4.584347 6.350539 0.972470 2.488775 39 H 6.458622 4.491695 4.493296 2.328695 3.847235 40 H 6.949124 2.570430 2.608405 5.836232 5.085645 41 H 8.353035 5.191087 2.597651 4.752838 5.391544 42 H 5.823217 3.153857 5.825014 4.845583 2.128019 43 H 2.452407 6.815835 11.105902 6.150683 6.683672 44 H 8.043770 6.191529 6.756477 4.633571 3.130130 45 H 4.439172 8.714828 12.667206 7.041120 8.081958 46 H 4.898324 7.387821 10.111647 3.882553 5.892380 47 H 6.780114 10.858923 14.518253 8.493391 9.731948 48 H 7.108279 9.845959 12.367103 6.148716 8.027187 6 7 8 9 10 6 N 0.000000 7 N 5.130431 0.000000 8 N 6.980291 2.254773 0.000000 9 N 7.612600 10.698736 12.768861 0.000000 10 C 3.203528 2.980902 4.424095 10.334683 0.000000 11 C 2.491470 4.471305 5.864698 10.046303 1.558367 12 C 3.551515 2.430230 3.603360 10.354091 1.549000 13 C 4.652261 3.361870 4.203361 11.780556 1.536038 14 C 3.034555 5.407055 6.926107 10.128054 2.553835 15 C 1.297454 4.929528 6.487763 8.869615 2.547015 16 C 5.509528 4.205696 4.390070 12.886139 2.574282 17 C 5.475846 3.643986 4.509526 12.167826 2.548439 18 C 1.379295 6.027242 7.802885 6.864822 4.411320 19 C 6.842402 5.099840 4.860422 14.184490 3.864204 20 C 6.815354 4.634443 4.967494 13.524030 3.842684 21 C 6.049456 2.199937 1.323639 12.301779 3.533943 22 C 2.314178 6.502372 7.985296 7.766088 4.791719 23 C 7.380692 5.253368 5.111316 14.449868 4.328415 24 C 2.458250 6.739055 8.670109 5.389329 5.516194 25 C 6.440856 1.321879 1.355371 11.803570 4.085033 26 C 3.736049 7.974630 9.821651 4.831790 6.818993 27 C 2.841433 6.462390 8.566908 4.832301 5.547247 28 C 4.873876 8.821480 10.748217 3.509340 7.912321 29 C 4.224026 7.476267 9.610499 3.509752 6.841459 30 C 5.069689 8.600204 10.652819 2.595174 7.922902 31 C 6.470818 9.731260 11.799518 1.160002 9.244405 32 H 3.327964 4.961005 5.978793 10.940194 2.140744 33 H 2.964202 2.720437 4.198895 9.369050 2.164732 34 H 3.991419 3.305039 3.917085 10.998464 2.197746 35 H 2.808514 5.334669 7.110546 9.347417 2.830015 36 H 4.068638 5.512393 6.830454 11.091837 2.771330 37 H 3.274973 6.411619 7.883658 10.194388 3.500354 38 H 3.769562 1.992457 4.082285 9.653284 1.934936 39 H 5.247115 3.539387 4.825751 11.464117 2.713514 40 H 7.577897 5.922797 5.388325 15.027524 4.725740 41 H 7.554826 5.217766 5.568710 13.929967 4.711417 42 H 6.375476 3.227746 2.152861 12.897858 3.925032 43 H 3.356744 7.350495 8.732713 7.730690 5.807866 44 H 7.161993 2.101102 2.150413 12.002183 4.923946 45 H 4.091018 8.431105 10.131580 5.633758 7.126134 46 H 2.472596 5.647355 7.818303 5.649924 4.744687 47 H 5.836514 9.802475 11.669777 3.492127 8.900161 48 H 4.856444 7.560879 9.749325 3.492491 7.154503 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075413 0.000000 15 C 1.507534 2.900735 3.870977 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837523 4.492084 17 C 3.567255 3.638337 1.394849 3.628518 4.912767 18 C 3.672809 4.412004 5.890266 4.293290 2.217678 19 C 4.447712 4.387821 2.448947 4.860633 5.831855 20 C 4.744811 4.797878 2.438521 4.689566 6.168729 21 C 4.829820 2.528380 3.456447 6.032856 5.414217 22 C 3.915454 4.551339 6.182098 4.770536 2.436309 23 C 5.075545 5.073218 2.792477 5.193524 6.529444 24 C 4.941083 5.523983 7.021236 5.352792 3.585984 25 C 5.612395 3.475188 4.082788 6.531284 6.171788 26 C 6.160075 6.703435 8.326689 6.588523 4.722500 27 C 5.226067 5.710870 7.009168 5.442360 4.126572 28 C 7.353988 7.817169 9.424489 7.674128 5.972504 29 C 6.587458 6.981291 8.277679 6.710249 5.511262 30 C 7.538428 7.938926 9.403993 7.727827 6.302863 31 C 8.919135 9.262588 10.705741 9.041827 7.719960 32 H 1.093361 2.820313 2.635206 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184324 2.624643 34 H 2.746494 1.088993 2.863170 4.224694 3.072740 35 H 2.167598 4.191683 3.541376 1.090545 2.755718 36 H 2.171107 4.245502 2.704239 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726278 38 H 3.224505 2.424311 2.713551 3.780874 3.754878 39 H 3.755005 3.880100 2.130443 3.634374 4.939086 40 H 5.160538 5.068033 3.424298 5.641049 6.474514 41 H 5.625924 5.705836 3.422496 5.392471 7.024418 42 H 4.988065 2.864140 3.752883 6.272103 5.569390 43 H 4.950296 5.421935 7.181667 5.813776 3.495942 44 H 6.467501 4.458298 4.880759 7.254570 7.021124 45 H 6.338535 6.921018 8.607434 6.861667 4.845927 46 H 4.583194 5.063764 6.148148 4.728013 3.726657 47 H 8.289265 8.742842 10.415733 8.629955 6.866039 48 H 7.054660 7.380857 8.513510 7.064848 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630680 6.796806 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146251 6.839457 4.231982 4.779342 22 C 6.655694 7.280748 1.367527 8.011140 8.550959 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900728 7.769915 1.475711 9.254231 9.142750 25 C 4.684827 4.171939 7.311849 5.296243 4.834827 26 C 9.124267 9.134441 2.510007 10.489532 10.501684 27 C 8.074025 7.529432 2.484058 9.380462 8.907534 28 C 10.313610 10.123244 3.780474 11.671560 11.503343 29 C 9.392844 8.694992 3.763682 10.681056 10.061436 30 C 10.435265 9.928401 4.269684 11.759957 11.305614 31 C 11.783017 11.147788 5.704833 13.092689 12.514532 32 H 2.751532 3.851427 4.310060 3.981739 4.821669 33 H 4.138269 4.472275 3.620173 5.461276 5.724228 34 H 2.923652 4.159917 4.699436 4.202542 5.157465 35 H 4.563970 3.834147 4.110205 5.585829 4.990170 36 H 3.375085 3.006841 5.356551 4.162098 3.855512 37 H 4.556878 4.632059 4.321598 5.525390 5.585752 38 H 3.997446 2.872092 4.913253 5.045399 4.186475 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647538 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413926 4.632973 7.091077 4.060343 5.146434 43 H 7.573000 8.317811 2.212378 8.918189 9.575192 44 H 5.569295 4.710961 8.037676 6.064271 5.265049 45 H 9.262119 9.535480 2.740317 10.628007 10.875577 46 H 7.297151 6.558684 2.673346 8.561416 7.928422 47 H 11.252925 11.158224 4.654763 12.618534 12.536042 48 H 9.718218 8.765738 4.630848 10.952575 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888186 0.000000 23 C 4.793361 8.844422 0.000000 24 C 7.843548 2.537866 9.783531 0.000000 25 C 2.091330 7.716186 5.337616 8.016089 0.000000 26 C 8.969215 3.031486 11.090756 1.400543 9.219336 27 C 7.912598 3.763503 9.721811 1.400290 7.723350 28 C 9.999785 4.411580 12.189341 2.421708 10.038475 29 C 9.060478 4.946481 10.952182 2.422041 8.678722 30 C 10.041834 5.207874 12.127894 2.794156 9.794280 31 C 11.273892 6.619066 13.399599 4.229328 10.874944 32 H 4.832753 4.221059 4.846776 5.693994 5.970477 33 H 3.238880 3.841720 6.110487 4.618111 3.884570 34 H 2.644493 4.519783 5.146229 5.958099 4.136263 35 H 6.343521 4.880743 5.735003 4.918784 6.513621 36 H 6.019825 5.791755 4.337315 6.413439 6.495761 37 H 6.910559 4.656947 5.955568 5.393393 7.551921 38 H 3.704533 5.656310 5.087187 5.589061 3.184293 39 H 4.595397 7.261732 3.369126 7.389944 4.182203 40 H 4.722687 8.516358 2.161401 9.973865 6.027003 41 H 5.583604 9.420751 2.144272 9.812067 5.308399 42 H 1.080324 6.936065 4.875497 8.214264 3.150689 43 H 7.627220 1.079887 9.814687 2.942656 8.520782 44 H 3.135597 8.553189 5.900960 8.606055 1.080414 45 H 9.184778 2.744465 11.344377 2.162216 9.659667 46 H 7.222838 4.025603 8.807589 2.146609 6.914423 47 H 10.899887 5.074688 13.184830 3.404349 11.000993 48 H 9.327915 5.884779 11.093460 3.405005 8.708251 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803788 6.149483 8.073730 7.527952 8.391101 33 H 5.758135 4.829281 6.832911 6.067935 6.966415 34 H 7.024213 6.363497 8.231562 7.673631 8.518311 35 H 6.212589 4.762581 7.163993 5.943160 7.049081 36 H 7.669879 6.423305 8.739001 7.662010 8.736725 37 H 6.492410 5.654700 7.606874 6.901322 7.786368 38 H 6.948527 5.178401 7.790319 6.254836 7.490038 39 H 8.782984 6.971435 9.664030 8.044328 9.336830 40 H 11.151148 10.207668 12.381909 11.535522 12.559008 41 H 11.193814 9.449397 12.122706 10.524670 11.819556 42 H 9.271597 8.449301 10.384338 9.654781 10.559069 43 H 2.929370 4.299342 4.257790 5.300026 5.282806 44 H 9.813067 8.162770 10.524932 8.999053 10.153868 45 H 1.084255 3.402136 2.131732 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280839 3.311163 0.000000 34 H 9.882640 2.593372 1.778220 0.000000 35 H 8.298421 3.058451 4.284262 4.731336 0.000000 36 H 10.024435 2.492502 4.744051 4.530418 1.775870 37 H 9.105253 2.474291 4.898215 4.856637 1.774414 38 H 8.657098 4.034873 2.572957 3.479161 3.481827 39 H 10.487243 4.307473 4.508505 4.617105 3.520597 40 H 13.918455 4.511663 6.141412 4.677974 6.461226 41 H 12.964911 5.797734 6.571339 6.157237 5.546243 42 H 11.839357 4.756532 3.631925 2.540548 6.742440 43 H 6.622704 5.156362 4.672026 5.294010 5.938849 44 H 11.139372 6.907508 4.774857 5.187931 7.120443 45 H 4.583609 6.828098 6.012573 7.076967 6.644826 46 H 4.597284 5.590114 4.284413 5.828585 3.961093 47 H 2.675855 8.947507 7.747376 9.089511 8.164044 48 H 2.675816 8.060166 6.518783 8.176726 6.188483 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815875 0.000000 39 H 3.153429 4.692145 2.393191 0.000000 40 H 4.969707 6.178748 6.022912 4.948357 0.000000 41 H 4.520723 6.287311 4.733352 2.493876 4.298097 42 H 6.245865 7.042955 4.521950 5.253640 4.319438 43 H 6.830315 5.623545 6.644792 8.319545 9.356143 44 H 7.183506 8.308044 3.708118 4.556727 6.825969 45 H 7.949718 6.655049 7.500349 9.294672 11.201851 46 H 5.631953 5.100388 4.219923 5.944621 9.440931 47 H 9.706877 8.492786 8.836543 10.724849 13.291618 48 H 7.932491 7.349069 6.310330 8.009611 11.864328 41 42 43 44 45 41 H 0.000000 42 H 6.041435 0.000000 43 H 10.463952 7.607139 0.000000 44 H 5.538933 4.166622 9.360770 0.000000 45 H 11.637313 9.365271 2.295141 10.335132 0.000000 46 H 8.426301 7.828793 4.766047 7.323749 4.294960 47 H 13.175708 11.237836 4.714504 11.497715 2.454779 48 H 10.460245 10.015774 6.315960 8.905381 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478097 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8965601794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544443463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3029 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1436 727. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003474 -0.000002315 2 9 0.000000386 -0.000002273 -0.000000377 3 9 -0.000000358 0.000002028 0.000000478 4 8 -0.000000267 0.000001655 0.000000607 5 7 0.000000234 -0.000000921 0.000003327 6 7 -0.000000036 -0.000000408 -0.000001606 7 7 -0.000000048 0.000000557 0.000004150 8 7 0.000000268 -0.000000772 0.000005682 9 7 -0.000000432 0.000001923 -0.000000551 10 6 -0.000000047 0.000000195 0.000000227 11 6 0.000000062 -0.000000402 -0.000001772 12 6 0.000000277 -0.000001338 0.000001506 13 6 -0.000000111 0.000000667 0.000000256 14 6 -0.000000269 0.000001169 -0.000003100 15 6 0.000000257 -0.000001248 -0.000001908 16 6 0.000000127 -0.000000573 -0.000000017 17 6 -0.000000437 0.000002413 0.000000575 18 6 0.000000206 -0.000001541 -0.000001852 19 6 -0.000000014 -0.000000158 -0.000000002 20 6 -0.000000494 0.000002892 0.000000692 21 6 0.000000401 -0.000001657 0.000004206 22 6 0.000000535 -0.000003283 -0.000002148 23 6 -0.000000233 0.000001585 0.000000435 24 6 0.000000135 -0.000000810 -0.000001563 25 6 0.000000006 0.000000647 0.000005654 26 6 0.000000284 -0.000001788 -0.000002067 27 6 -0.000000184 0.000000912 -0.000000834 28 6 0.000000115 -0.000001127 -0.000001743 29 6 -0.000000344 0.000001622 -0.000000592 30 6 -0.000000195 0.000000603 -0.000001036 31 6 -0.000000060 0.000001409 -0.000000887 32 1 0.000000208 -0.000001413 -0.000002174 33 1 0.000000300 -0.000001501 0.000001627 34 1 0.000000473 -0.000002578 0.000001092 35 1 -0.000000448 0.000002180 -0.000002730 36 1 -0.000000379 0.000001752 -0.000003064 37 1 -0.000000220 0.000000706 -0.000004465 38 1 -0.000000284 0.000001827 0.000001924 39 1 -0.000000570 0.000003416 0.000000813 40 1 0.000000212 -0.000001172 -0.000000173 41 1 -0.000000729 0.000004249 0.000000968 42 1 0.000000582 -0.000002865 0.000003779 43 1 0.000000739 -0.000004393 -0.000002333 44 1 -0.000000150 0.000001641 0.000006621 45 1 0.000000489 -0.000003106 -0.000002648 46 1 -0.000000304 0.000001661 -0.000000467 47 1 0.000000292 -0.000001852 -0.000002181 48 1 -0.000000511 0.000002944 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000020 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= -3.46D-11 DEPred=-5.41D-11 R= 6.38D-01 Trust test= 6.38D-01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00307 0.00362 0.00523 0.00606 Eigenvalues --- 0.00777 0.00909 0.01227 0.01456 0.01497 Eigenvalues --- 0.01697 0.01859 0.01922 0.02073 0.02102 Eigenvalues --- 0.02144 0.02157 0.02164 0.02195 0.02207 Eigenvalues --- 0.02212 0.02216 0.02216 0.02247 0.02261 Eigenvalues --- 0.02275 0.02286 0.02304 0.02322 0.02470 Eigenvalues --- 0.02506 0.02515 0.02712 0.03527 0.03887 Eigenvalues --- 0.04957 0.05194 0.05293 0.05562 0.05611 Eigenvalues --- 0.05690 0.06030 0.06504 0.06566 0.07047 Eigenvalues --- 0.07691 0.08274 0.08386 0.09320 0.12351 Eigenvalues --- 0.14583 0.15220 0.15546 0.15882 0.15989 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16024 0.16084 0.16157 0.16414 0.17135 Eigenvalues --- 0.17497 0.19526 0.20836 0.21950 0.22230 Eigenvalues --- 0.22788 0.23089 0.23283 0.23894 0.24126 Eigenvalues --- 0.24169 0.24714 0.24863 0.25026 0.25102 Eigenvalues --- 0.25376 0.25871 0.26060 0.26582 0.27359 Eigenvalues --- 0.28404 0.28906 0.29837 0.30688 0.31904 Eigenvalues --- 0.32417 0.32687 0.33712 0.34513 0.34517 Eigenvalues --- 0.34567 0.34650 0.34821 0.34886 0.35051 Eigenvalues --- 0.35453 0.35490 0.35549 0.35593 0.35649 Eigenvalues --- 0.35729 0.35810 0.36036 0.36063 0.36245 Eigenvalues --- 0.36434 0.40441 0.41484 0.41939 0.42624 Eigenvalues --- 0.43086 0.43510 0.44217 0.45816 0.46381 Eigenvalues --- 0.46531 0.46850 0.47528 0.47749 0.47916 Eigenvalues --- 0.47997 0.49157 0.49812 0.50085 0.52008 Eigenvalues --- 0.52393 0.53543 0.55152 0.56415 0.61382 Eigenvalues --- 0.64305 0.65497 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.44519909D-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: 1.12167 -0.12167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 -0.00000 0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 0.00000 -0.00000 2.64664 R41 2.64616 0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64438 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.099595D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700849 2.596251 2 9 0 -3.549681 -1.000779 1.766255 3 9 0 -6.991782 -0.957080 -1.399323 4 8 0 -0.814822 0.236806 -1.265371 5 7 0 -2.119602 2.019188 0.700809 6 7 0 1.555885 -1.052528 0.249813 7 7 0 -1.849205 2.725846 -0.421424 8 7 0 -3.659203 3.572159 0.623403 9 7 0 8.633525 0.989604 -1.670705 10 6 0 -1.514226 -0.222235 -0.134398 11 6 0 -0.878654 -1.580647 0.289008 12 6 0 -1.367572 0.817608 1.004295 13 6 0 -2.998774 -0.433033 -0.467705 14 6 0 -0.818988 -2.561762 -0.886283 15 6 0 0.489611 -1.408108 0.897894 16 6 0 -3.943032 -0.806608 0.487166 17 6 0 -3.470911 -0.247062 -1.766976 18 6 0 2.659177 -0.984084 1.074748 19 6 0 -5.286094 -0.989011 0.207869 20 6 0 -4.810039 -0.419424 -2.100346 21 6 0 -3.204270 2.529770 1.300514 22 6 0 2.417776 -1.300049 2.383190 23 6 0 -5.695322 -0.787498 -1.100878 24 6 0 3.954261 -0.573956 0.498313 25 6 0 -2.799567 3.644637 -0.421969 26 6 0 5.152421 -0.726582 1.207284 27 6 0 3.990799 -0.017122 -0.785981 28 6 0 6.357908 -0.324069 0.655514 29 6 0 5.190877 0.386892 -1.349344 30 6 0 6.380047 0.235775 -0.627391 31 6 0 7.626286 0.652387 -1.204489 32 1 0 -1.530044 -1.997432 1.061936 33 1 0 -0.313478 1.081794 1.108090 34 1 0 -1.735790 0.429425 1.952786 35 1 0 -0.160507 -2.178868 -1.666722 36 1 0 -1.815193 -2.714670 -1.308049 37 1 0 -0.436341 -3.526918 -0.546355 38 1 0 -1.012992 1.183552 -1.365862 39 1 0 -2.758170 0.034164 -2.532317 40 1 0 -5.982968 -1.275883 0.984882 41 1 0 -5.163912 -0.272622 -3.113441 42 1 0 -3.613696 2.120665 2.212712 43 1 0 3.102704 -1.306847 3.218046 44 1 0 -2.867108 4.390588 -1.200614 45 1 0 5.152874 -1.174066 2.194890 46 1 0 3.064566 0.097104 -1.336367 47 1 0 7.280863 -0.447039 1.210495 48 1 0 5.210582 0.819682 -2.343075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599712 4.266360 6.292705 0.000000 5 N 5.073752 3.507207 6.083327 2.957229 0.000000 6 N 2.560109 5.326264 8.705824 3.094902 4.811241 7 N 5.960502 4.643845 6.400494 2.824449 1.353472 8 N 7.159328 4.714856 5.975911 4.773107 2.188169 9 N 9.347975 12.814244 15.748442 9.486952 11.059560 10 C 3.851004 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106911 6.372569 2.392343 3.829928 12 C 3.663046 2.940869 6.368565 2.407124 1.449637 13 C 5.014876 2.369897 4.133600 2.419629 2.855128 14 C 3.920855 4.114525 6.398562 2.824130 5.019519 15 C 1.745011 4.151608 7.839124 3.014466 4.311983 16 C 5.234330 1.352219 3.588365 3.734407 3.369817 17 C 6.251437 3.613587 3.610516 2.746005 3.612739 18 C 2.534319 6.247271 9.963070 4.362958 5.656519 19 C 6.542722 2.333202 2.343813 4.864703 4.395330 20 C 7.400208 4.108172 2.353828 4.133955 4.586039 21 C 5.943005 3.577848 5.813131 4.189381 1.340465 22 C 1.715535 6.006723 10.147158 5.111127 5.868180 23 C 7.497854 3.587439 1.341132 4.989543 4.889718 24 C 3.981577 7.622271 11.115919 5.148988 6.607361 25 C 7.097778 5.189497 6.301244 4.032846 2.089274 26 C 4.705540 8.724346 12.422930 6.530707 7.789614 27 C 4.968971 8.021243 11.039782 4.836144 6.610152 28 C 6.079533 9.992597 13.521733 7.446639 8.795515 29 C 6.287218 9.382428 12.256669 6.008161 7.765992 30 C 6.759388 10.288737 13.447103 7.223099 8.785710 31 C 8.190410 11.681632 14.707693 8.451551 10.024003 32 H 2.775226 2.359728 6.080354 3.304500 4.075688 33 H 3.334269 3.904267 7.419156 2.568787 2.075252 34 H 3.346335 2.317430 6.386273 3.352882 2.059637 35 H 4.388053 4.965856 6.944824 2.534698 5.202589 36 H 4.787529 3.923929 5.467588 3.116693 5.151465 37 H 3.827510 4.628438 7.092632 3.850436 5.928582 38 H 5.212830 4.584348 6.350539 0.972470 2.488775 39 H 6.458622 4.491695 4.493296 2.328694 3.847232 40 H 6.949124 2.570430 2.608405 5.836232 5.085646 41 H 8.353036 5.191087 2.597651 4.752838 5.391542 42 H 5.823217 3.153860 5.825013 4.845583 2.128019 43 H 2.452407 6.815835 11.105902 6.150683 6.683671 44 H 8.043770 6.191531 6.756476 4.633571 3.130130 45 H 4.439172 8.714828 12.667206 7.041120 8.081959 46 H 4.898323 7.387819 10.111646 3.882552 5.892375 47 H 6.780114 10.858922 14.518253 8.493390 9.731947 48 H 7.108279 9.845958 12.367103 6.148714 8.027181 6 7 8 9 10 6 N 0.000000 7 N 5.130430 0.000000 8 N 6.980290 2.254773 0.000000 9 N 7.612600 10.698732 12.768856 0.000000 10 C 3.203527 2.980902 4.424095 10.334682 0.000000 11 C 2.491470 4.471305 5.864698 10.046303 1.558367 12 C 3.551514 2.430230 3.603360 10.354089 1.549000 13 C 4.652260 3.361870 4.203361 11.780556 1.536038 14 C 3.034555 5.407055 6.926108 10.128056 2.553835 15 C 1.297454 4.929527 6.487763 8.869615 2.547014 16 C 5.509528 4.205696 4.390071 12.886139 2.574282 17 C 5.475846 3.643984 4.509524 12.167825 2.548439 18 C 1.379295 6.027240 7.802884 6.864822 4.411320 19 C 6.842402 5.099841 4.860423 14.184489 3.864204 20 C 6.815355 4.634441 4.967491 13.524029 3.842684 21 C 6.049456 2.199937 1.323639 12.301775 3.533943 22 C 2.314178 6.502370 7.985295 7.766088 4.791719 23 C 7.380692 5.253367 5.111315 14.449867 4.328415 24 C 2.458250 6.739052 8.670107 5.389329 5.516193 25 C 6.440855 1.321879 1.355371 11.803564 4.085033 26 C 3.736049 7.974629 9.821650 4.831790 6.818992 27 C 2.841433 6.462385 8.566904 4.832301 5.547246 28 C 4.873876 8.821478 10.748216 3.509340 7.912321 29 C 4.224027 7.476262 9.610493 3.509752 6.841458 30 C 5.069689 8.600201 10.652816 2.595174 7.922901 31 C 6.470819 9.731256 11.799514 1.160001 9.244405 32 H 3.327964 4.961005 5.978794 10.940194 2.140744 33 H 2.964201 2.720437 4.198895 9.369048 2.164732 34 H 3.991419 3.305039 3.917085 10.998462 2.197746 35 H 2.808514 5.334669 7.110546 9.347419 2.830015 36 H 4.068639 5.512393 6.830454 11.091839 2.771330 37 H 3.274974 6.411619 7.883659 10.194391 3.500354 38 H 3.769561 1.992457 4.082285 9.653281 1.934936 39 H 5.247115 3.539384 4.825748 11.464116 2.713514 40 H 7.577897 5.922798 5.388327 15.027523 4.725740 41 H 7.554827 5.217763 5.568707 13.929967 4.711417 42 H 6.375476 3.227746 2.152861 12.897854 3.925032 43 H 3.356744 7.350493 8.732712 7.730689 5.807865 44 H 7.161992 2.101102 2.150413 12.002177 4.923947 45 H 4.091018 8.431105 10.131581 5.633758 7.126134 46 H 2.472597 5.647349 7.818297 5.649924 4.744686 47 H 5.836514 9.802474 11.669776 3.492127 8.900161 48 H 4.856444 7.560873 9.749318 3.492491 7.154502 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075413 0.000000 15 C 1.507534 2.900735 3.870977 2.495323 0.000000 16 C 3.166831 3.088445 1.393901 3.837522 4.492084 17 C 3.567256 3.638336 1.394849 3.628519 4.912768 18 C 3.672808 4.412003 5.890266 4.293291 2.217678 19 C 4.447712 4.387821 2.448947 4.860633 5.831855 20 C 4.744812 4.797877 2.438521 4.689568 6.168730 21 C 4.829820 2.528380 3.456447 6.032856 5.414217 22 C 3.915454 4.551339 6.182098 4.770536 2.436309 23 C 5.075546 5.073218 2.792477 5.193525 6.529444 24 C 4.941083 5.523982 7.021236 5.352793 3.585984 25 C 5.612396 3.475188 4.082789 6.531284 6.171788 26 C 6.160075 6.703435 8.326688 6.588523 4.722499 27 C 5.226068 5.710868 7.009167 5.442362 4.126573 28 C 7.353988 7.817168 9.424489 7.674128 5.972504 29 C 6.587459 6.981289 8.277678 6.710251 5.511262 30 C 7.538428 7.938925 9.403993 7.727829 6.302863 31 C 8.919135 9.262587 10.705741 9.041828 7.719960 32 H 1.093361 2.820313 2.635206 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184324 2.624643 34 H 2.746494 1.088993 2.863169 4.224694 3.072740 35 H 2.167598 4.191683 3.541376 1.090545 2.755718 36 H 2.171107 4.245502 2.704240 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726279 38 H 3.224505 2.424311 2.713551 3.780874 3.754878 39 H 3.755006 3.880099 2.130443 3.634376 4.939087 40 H 5.160538 5.068033 3.424298 5.641049 6.474514 41 H 5.625925 5.705835 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752883 6.272104 5.569391 43 H 4.950296 5.421934 7.181667 5.813776 3.495942 44 H 6.467501 4.458298 4.880759 7.254570 7.021124 45 H 6.338534 6.921019 8.607433 6.861666 4.845926 46 H 4.583194 5.063760 6.148147 4.728016 3.726658 47 H 8.289265 8.742842 10.415733 8.629955 6.866038 48 H 7.054660 7.380854 8.513509 7.064851 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630680 6.796806 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512652 4.146250 6.839456 4.231983 4.779340 22 C 6.655694 7.280748 1.367527 8.011140 8.550959 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900727 7.769914 1.475711 9.254231 9.142750 25 C 4.684829 4.171937 7.311847 5.296244 4.834826 26 C 9.124266 9.134441 2.510007 10.489532 10.501684 27 C 8.074024 7.529431 2.484058 9.380461 8.907534 28 C 10.313609 10.123243 3.780474 11.671559 11.503343 29 C 9.392843 8.694992 3.763682 10.681055 10.061435 30 C 10.435264 9.928401 4.269684 11.759957 11.305614 31 C 11.783016 11.147788 5.704833 13.092688 12.514532 32 H 2.751532 3.851428 4.310060 3.981739 4.821670 33 H 4.138269 4.472275 3.620172 5.461276 5.724228 34 H 2.923651 4.159916 4.699436 4.202541 5.157464 35 H 4.563970 3.834149 4.110205 5.585829 4.990172 36 H 3.375084 3.006843 5.356551 4.162098 3.855514 37 H 4.556878 4.632061 4.321598 5.525390 5.585754 38 H 3.997447 2.872092 4.913252 5.045399 4.186474 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647538 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413927 4.632972 7.091077 4.060343 5.146431 43 H 7.573000 8.317811 2.212378 8.918189 9.575192 44 H 5.569297 4.710960 8.037674 6.064272 5.265047 45 H 9.262119 9.535480 2.740317 10.628007 10.875577 46 H 7.297149 6.558683 2.673346 8.561415 7.928422 47 H 11.252924 11.158224 4.654763 12.618534 12.536042 48 H 9.718216 8.765737 4.630848 10.952575 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888186 0.000000 23 C 4.793360 8.844422 0.000000 24 C 7.843546 2.537866 9.783531 0.000000 25 C 2.091330 7.716185 5.337615 8.016086 0.000000 26 C 8.969215 3.031486 11.090756 1.400543 9.219335 27 C 7.912594 3.763503 9.721810 1.400290 7.723345 28 C 9.999784 4.411580 12.189341 2.421708 10.038473 29 C 9.060474 4.946481 10.952181 2.422041 8.678717 30 C 10.041831 5.207873 12.127894 2.794156 9.794276 31 C 11.273888 6.619066 13.399599 4.229328 10.874939 32 H 4.832754 4.221059 4.846777 5.693994 5.970477 33 H 3.238880 3.841719 6.110486 4.618109 3.884570 34 H 2.644493 4.519783 5.146228 5.958099 4.136263 35 H 6.343521 4.880744 5.735004 4.918785 6.513621 36 H 6.019825 5.791755 4.337316 6.413440 6.495761 37 H 6.910559 4.656948 5.955569 5.393395 7.551921 38 H 3.704533 5.656309 5.087187 5.589060 3.184293 39 H 4.595395 7.261732 3.369126 7.389943 4.182200 40 H 4.722688 8.516358 2.161401 9.973865 6.027005 41 H 5.583601 9.420752 2.144272 9.812067 5.308396 42 H 1.080324 6.936065 4.875496 8.214263 3.150689 43 H 7.627219 1.079887 9.814687 2.942656 8.520780 44 H 3.135597 8.553187 5.900960 8.606052 1.080414 45 H 9.184779 2.744465 11.344377 2.162216 9.659667 46 H 7.222833 4.025603 8.807589 2.146609 6.914417 47 H 10.899886 5.074688 13.184830 3.404349 11.000992 48 H 9.327909 5.884778 11.093459 3.405005 8.708243 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803788 6.149483 8.073730 7.527952 8.391101 33 H 5.758135 4.829278 6.832910 6.067932 6.966413 34 H 7.024213 6.363495 8.231561 7.673629 8.518310 35 H 6.212588 4.762583 7.163993 5.943162 7.049082 36 H 7.669879 6.423307 8.739001 7.662012 8.736726 37 H 6.492410 5.654703 7.606875 6.901325 7.786370 38 H 6.948526 5.178398 7.790318 6.254833 7.490036 39 H 8.782984 6.971435 9.664030 8.044327 9.336830 40 H 11.151147 10.207668 12.381908 11.535522 12.559007 41 H 11.193814 9.449397 12.122706 10.524670 11.819556 42 H 9.271597 8.449298 10.384338 9.654777 10.559066 43 H 2.929371 4.299341 4.257789 5.300025 5.282806 44 H 9.813066 8.162765 10.524929 8.999047 10.153863 45 H 1.084255 3.402137 2.131732 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280837 3.311162 0.000000 34 H 9.882639 2.593372 1.778220 0.000000 35 H 8.298422 3.058451 4.284262 4.731337 0.000000 36 H 10.024437 2.492502 4.744051 4.530418 1.775870 37 H 9.105256 2.474291 4.898215 4.856637 1.774414 38 H 8.657096 4.034873 2.572957 3.479161 3.481827 39 H 10.487242 4.307474 4.508505 4.617103 3.520599 40 H 13.918454 4.511663 6.141412 4.677974 6.461226 41 H 12.964911 5.797736 6.571338 6.157236 5.546245 42 H 11.839354 4.756533 3.631925 2.540548 6.742440 43 H 6.622704 5.156362 4.672025 5.294010 5.938849 44 H 11.139367 6.907508 4.774857 5.187931 7.120443 45 H 4.583610 6.828097 6.012574 7.076969 6.644825 46 H 4.597284 5.590114 4.284409 5.828582 3.961096 47 H 2.675855 8.947507 7.747376 9.089511 8.164043 48 H 2.675816 8.060166 6.518779 8.176723 6.188486 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815875 0.000000 39 H 3.153431 4.692147 2.393190 0.000000 40 H 4.969707 6.178748 6.022913 4.948357 0.000000 41 H 4.520726 6.287313 4.733352 2.493876 4.298097 42 H 6.245865 7.042956 4.521949 5.253638 4.319439 43 H 6.830316 5.623546 6.644791 8.319545 9.356143 44 H 7.183507 8.308044 3.708118 4.556724 6.825970 45 H 7.949717 6.655048 7.500348 9.294672 11.201851 46 H 5.631956 5.100392 4.219919 5.944620 9.440930 47 H 9.706877 8.492786 8.836542 10.724849 13.291618 48 H 7.932493 7.349073 6.310327 8.009611 11.864327 41 42 43 44 45 41 H 0.000000 42 H 6.041432 0.000000 43 H 10.463952 7.607139 0.000000 44 H 5.538930 4.166622 9.360768 0.000000 45 H 11.637314 9.365272 2.295142 10.335132 0.000000 46 H 8.426301 7.828789 4.766047 7.323742 4.294960 47 H 13.175708 11.237836 4.714504 11.497713 2.454779 48 H 10.460245 10.015769 6.315959 8.905373 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966338815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8545180475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003585 -0.000002339 2 9 0.000000376 -0.000002233 -0.000000381 3 9 -0.000000329 0.000001933 0.000000457 4 8 -0.000000262 0.000001710 0.000000633 5 7 0.000000253 -0.000000907 0.000003221 6 7 0.000000037 -0.000000400 -0.000001598 7 7 0.000000033 0.000000696 0.000004220 8 7 0.000000237 -0.000000780 0.000005748 9 7 -0.000000315 0.000001798 -0.000000628 10 6 -0.000000036 0.000000194 0.000000188 11 6 0.000000045 -0.000000403 -0.000001771 12 6 0.000000283 -0.000001317 0.000001510 13 6 -0.000000109 0.000000742 0.000000273 14 6 -0.000000265 0.000001177 -0.000003094 15 6 0.000000157 -0.000001159 -0.000001877 16 6 0.000000096 -0.000000550 0.000000011 17 6 -0.000000436 0.000002418 0.000000570 18 6 0.000000256 -0.000001499 -0.000001818 19 6 0.000000011 -0.000000147 0.000000019 20 6 -0.000000488 0.000002827 0.000000680 21 6 0.000000369 -0.000001702 0.000004236 22 6 0.000000541 -0.000003267 -0.000002191 23 6 -0.000000256 0.000001616 0.000000418 24 6 0.000000084 -0.000000770 -0.000001551 25 6 -0.000000024 0.000000529 0.000005594 26 6 0.000000245 -0.000001660 -0.000002011 27 6 -0.000000160 0.000000822 -0.000000854 28 6 0.000000150 -0.000001002 -0.000001775 29 6 -0.000000282 0.000001499 -0.000000623 30 6 -0.000000141 0.000000603 -0.000001055 31 6 -0.000000288 0.000001439 -0.000000775 32 1 0.000000192 -0.000001409 -0.000002182 33 1 0.000000293 -0.000001484 0.000001627 34 1 0.000000479 -0.000002593 0.000001096 35 1 -0.000000443 0.000002193 -0.000002739 36 1 -0.000000376 0.000001749 -0.000003066 37 1 -0.000000212 0.000000705 -0.000004470 38 1 -0.000000290 0.000001810 0.000001933 39 1 -0.000000580 0.000003393 0.000000802 40 1 0.000000205 -0.000001172 -0.000000175 41 1 -0.000000715 0.000004213 0.000000960 42 1 0.000000579 -0.000002893 0.000003794 43 1 0.000000731 -0.000004414 -0.000002339 44 1 -0.000000158 0.000001646 0.000006624 45 1 0.000000482 -0.000003046 -0.000002615 46 1 -0.000000291 0.000001617 -0.000000487 47 1 0.000000273 -0.000001815 -0.000002163 48 1 -0.000000505 0.000002875 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000113 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 74 Trust test= 0.00D+00 RLast= 7.12D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00306 0.00475 0.00506 0.00576 Eigenvalues --- 0.00748 0.00896 0.01111 0.01485 0.01501 Eigenvalues --- 0.01682 0.01876 0.01927 0.02085 0.02101 Eigenvalues --- 0.02145 0.02156 0.02167 0.02196 0.02206 Eigenvalues --- 0.02214 0.02216 0.02226 0.02249 0.02260 Eigenvalues --- 0.02276 0.02287 0.02316 0.02402 0.02462 Eigenvalues --- 0.02501 0.02531 0.02708 0.03624 0.03909 Eigenvalues --- 0.04960 0.05109 0.05291 0.05510 0.05613 Eigenvalues --- 0.05678 0.06015 0.06416 0.06527 0.07322 Eigenvalues --- 0.07694 0.08321 0.08615 0.09299 0.12365 Eigenvalues --- 0.14342 0.15013 0.15353 0.15825 0.15984 Eigenvalues --- 0.15995 0.16000 0.16003 0.16006 0.16006 Eigenvalues --- 0.16028 0.16069 0.16146 0.16449 0.17185 Eigenvalues --- 0.17532 0.19476 0.20068 0.21923 0.22018 Eigenvalues --- 0.22778 0.22842 0.23372 0.23840 0.23903 Eigenvalues --- 0.24412 0.24705 0.24904 0.25012 0.25141 Eigenvalues --- 0.25313 0.25846 0.26024 0.26713 0.27293 Eigenvalues --- 0.28353 0.28960 0.29791 0.31205 0.32004 Eigenvalues --- 0.32279 0.33119 0.33448 0.34512 0.34518 Eigenvalues --- 0.34577 0.34628 0.34785 0.34929 0.35035 Eigenvalues --- 0.35464 0.35496 0.35556 0.35579 0.35648 Eigenvalues --- 0.35728 0.35814 0.36047 0.36130 0.36193 Eigenvalues --- 0.36374 0.40256 0.41662 0.41893 0.42522 Eigenvalues --- 0.43091 0.43601 0.43867 0.45520 0.46203 Eigenvalues --- 0.46563 0.46860 0.47459 0.47766 0.47934 Eigenvalues --- 0.47963 0.49090 0.49780 0.49969 0.51999 Eigenvalues --- 0.52392 0.53564 0.55052 0.56339 0.61149 Eigenvalues --- 0.64243 0.65293 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.45161156D-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: 0.08194 0.91806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 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3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D102 0.02398 -0.00000 -0.00000 -0.00000 -0.00000 0.02398 D103 0.00930 -0.00000 -0.00000 -0.00000 -0.00000 0.00930 D104 -3.11923 0.00000 -0.00000 0.00000 0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12351 -0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 -0.00000 0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.502255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700844 2.596251 2 9 0 -3.549683 -1.000774 1.766255 3 9 0 -6.991779 -0.957090 -1.399327 4 8 0 -0.814823 0.236812 -1.265370 5 7 0 -2.119607 2.019191 0.700811 6 7 0 1.555886 -1.052523 0.249813 7 7 0 -1.849213 2.725850 -0.421422 8 7 0 -3.659212 3.572158 0.623407 9 7 0 8.633531 0.989589 -1.670708 10 6 0 -1.514227 -0.222231 -0.134397 11 6 0 -0.878652 -1.580642 0.289008 12 6 0 -1.367575 0.817612 1.004296 13 6 0 -2.998774 -0.433031 -0.467705 14 6 0 -0.818986 -2.561757 -0.886284 15 6 0 0.489611 -1.408103 0.897894 16 6 0 -3.943032 -0.806607 0.487165 17 6 0 -3.470910 -0.247064 -1.766977 18 6 0 2.659179 -0.984081 1.074748 19 6 0 -5.286093 -0.989013 0.207867 20 6 0 -4.810037 -0.419431 -2.100349 21 6 0 -3.204276 2.529769 1.300518 22 6 0 2.417777 -1.300046 2.383190 23 6 0 -5.695321 -0.787505 -1.100881 24 6 0 3.954263 -0.573955 0.498313 25 6 0 -2.799577 3.644638 -0.421965 26 6 0 5.152423 -0.726585 1.207283 27 6 0 3.990802 -0.017120 -0.785981 28 6 0 6.357911 -0.324076 0.655513 29 6 0 5.190881 0.386890 -1.349344 30 6 0 6.380050 0.235769 -0.627392 31 6 0 7.626291 0.652376 -1.204492 32 1 0 -1.530043 -1.997428 1.061935 33 1 0 -0.313481 1.081800 1.108091 34 1 0 -1.735791 0.429428 1.952787 35 1 0 -0.160506 -2.178861 -1.666723 36 1 0 -1.815191 -2.714666 -1.308049 37 1 0 -0.436337 -3.526912 -0.546356 38 1 0 -1.012995 1.183557 -1.365860 39 1 0 -2.758169 0.034162 -2.532318 40 1 0 -5.982968 -1.275885 0.984880 41 1 0 -5.163910 -0.272631 -3.113444 42 1 0 -3.613700 2.120663 2.212715 43 1 0 3.102705 -1.306845 3.218046 44 1 0 -2.867121 4.390590 -1.200610 45 1 0 5.152875 -1.174071 2.194889 46 1 0 3.064569 0.097109 -1.336365 47 1 0 7.280866 -0.447050 1.210492 48 1 0 5.210587 0.819681 -2.343075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599713 4.266360 6.292705 0.000000 5 N 5.073753 3.507203 6.083329 2.957229 0.000000 6 N 2.560109 5.326266 8.705823 3.094904 4.811245 7 N 5.960504 4.643840 6.400495 2.824450 1.353472 8 N 7.159328 4.714850 5.975914 4.773108 2.188169 9 N 9.347975 12.814248 15.748445 9.486958 11.059573 10 C 3.851004 2.891659 5.669537 1.406764 2.467393 11 C 2.834448 3.106913 6.372567 2.392343 3.829928 12 C 3.663046 2.940868 6.368567 2.407124 1.449637 13 C 5.014876 2.369897 4.133600 2.419629 2.855128 14 C 3.920855 4.114527 6.398559 2.824130 5.019519 15 C 1.745011 4.151610 7.839123 3.014466 4.311984 16 C 5.234331 1.352219 3.588365 3.734407 3.369815 17 C 6.251436 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247273 9.963070 4.362960 5.656524 19 C 6.542722 2.333202 2.343813 4.864703 4.395329 20 C 7.400206 4.108172 2.353828 4.133955 4.586042 21 C 5.943005 3.577842 5.813134 4.189382 1.340465 22 C 1.715535 6.006725 10.147158 5.111128 5.868184 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981577 7.622274 11.115920 5.148991 6.607368 25 C 7.097779 5.189492 6.301246 4.032847 2.089274 26 C 4.705540 8.724350 12.422930 6.530710 7.789623 27 C 4.968971 8.021247 11.039784 4.836148 6.610160 28 C 6.079533 9.992601 13.521734 7.446643 8.795525 29 C 6.287219 9.382432 12.256672 6.008166 7.766002 30 C 6.759388 10.288741 13.447105 7.223103 8.785721 31 C 8.190411 11.681636 14.707696 8.451556 10.024016 32 H 2.775226 2.359731 6.080352 3.304500 4.075687 33 H 3.334270 3.904267 7.419157 2.568786 2.075252 34 H 3.346335 2.317429 6.386276 3.352882 2.059637 35 H 4.388054 4.965858 6.944820 2.534698 5.202589 36 H 4.787529 3.923931 5.467584 3.116694 5.151465 37 H 3.827510 4.628441 7.092628 3.850436 5.928582 38 H 5.212831 4.584347 6.350539 0.972470 2.488776 39 H 6.458621 4.491695 4.493296 2.328694 3.847237 40 H 6.949124 2.570430 2.608405 5.836232 5.085644 41 H 8.353035 5.191087 2.597651 4.752838 5.391547 42 H 5.823216 3.153854 5.825018 4.845584 2.128019 43 H 2.452407 6.815837 11.105903 6.150684 6.683676 44 H 8.043771 6.191525 6.756477 4.633572 3.130130 45 H 4.439172 8.714831 12.667206 7.041122 8.081967 46 H 4.898324 7.387823 10.111648 3.882555 5.892382 47 H 6.780114 10.858926 14.518254 8.493394 9.731958 48 H 7.108279 9.845962 12.367106 6.148719 8.027192 6 7 8 9 10 6 N 0.000000 7 N 5.130434 0.000000 8 N 6.980293 2.254773 0.000000 9 N 7.612600 10.698749 12.768874 0.000000 10 C 3.203529 2.980902 4.424095 10.334686 0.000000 11 C 2.491470 4.471305 5.864698 10.046303 1.558367 12 C 3.551517 2.430230 3.603360 10.354098 1.549000 13 C 4.652261 3.361869 4.203361 11.780560 1.536038 14 C 3.034554 5.407055 6.926107 10.128052 2.553835 15 C 1.297454 4.929529 6.487764 8.869615 2.547015 16 C 5.509529 4.205694 4.390068 12.886143 2.574282 17 C 5.475845 3.643986 4.509529 12.167829 2.548439 18 C 1.379295 6.027246 7.802889 6.864822 4.411322 19 C 6.842403 5.099839 4.860421 14.184493 3.864204 20 C 6.815354 4.634443 4.967497 13.524032 3.842684 21 C 6.049458 2.199937 1.323639 12.301789 3.533943 22 C 2.314178 6.502375 7.985299 7.766088 4.791720 23 C 7.380692 5.253368 5.111318 14.449871 4.328415 24 C 2.458250 6.739062 8.670116 5.389329 5.516196 25 C 6.440859 1.321879 1.355371 11.803584 4.085033 26 C 3.736049 7.974640 9.821660 4.831790 6.818995 27 C 2.841434 6.462396 8.566913 4.832301 5.547249 28 C 4.873876 8.821491 10.748228 3.509340 7.912324 29 C 4.224027 7.476275 9.610506 3.509752 6.841462 30 C 5.069689 8.600215 10.652830 2.595174 7.922905 31 C 6.470819 9.731272 11.799530 1.160001 9.244409 32 H 3.327964 4.961005 5.978792 10.940194 2.140744 33 H 2.964205 2.720437 4.198895 9.369058 2.164732 34 H 3.991420 3.305039 3.917085 10.998469 2.197746 35 H 2.808514 5.334669 7.110546 9.347416 2.830015 36 H 4.068638 5.512393 6.830453 11.091836 2.771330 37 H 3.274972 6.411619 7.883658 10.194383 3.500354 38 H 3.769564 1.992458 4.082286 9.653291 1.934936 39 H 5.247114 3.539388 4.825754 11.464119 2.713514 40 H 7.577898 5.922795 5.388323 15.027527 4.725740 41 H 7.554826 5.217767 5.568715 13.929970 4.711417 42 H 6.375478 3.227746 2.152861 12.897867 3.925032 43 H 3.356744 7.350499 8.732716 7.730689 5.807867 44 H 7.161997 2.101102 2.150413 12.002199 4.923946 45 H 4.091017 8.431115 10.131590 5.633758 7.126136 46 H 2.472598 5.647357 7.818305 5.649924 4.744689 47 H 5.836514 9.802488 11.669790 3.492127 8.900164 48 H 4.856445 7.560886 9.749332 3.492491 7.154506 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075412 0.000000 15 C 1.507534 2.900736 3.870977 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837523 4.492085 17 C 3.567254 3.638338 1.394849 3.628515 4.912767 18 C 3.672808 4.412007 5.890267 4.293289 2.217678 19 C 4.447712 4.387821 2.448947 4.860632 5.831855 20 C 4.744810 4.797879 2.438521 4.689564 6.168728 21 C 4.829820 2.528380 3.456448 6.032856 5.414217 22 C 3.915454 4.551342 6.182099 4.770535 2.436309 23 C 5.075545 5.073219 2.792477 5.193522 6.529444 24 C 4.941083 5.523987 7.021238 5.352791 3.585984 25 C 5.612396 3.475188 4.082788 6.531284 6.171789 26 C 6.160074 6.703441 8.326690 6.588520 4.722499 27 C 5.226068 5.710873 7.009170 5.442361 4.126573 28 C 7.353987 7.817175 9.424491 7.674125 5.972503 29 C 6.587459 6.981295 8.277682 6.710249 5.511263 30 C 7.538428 7.938932 9.403996 7.727826 6.302863 31 C 8.919135 9.262595 10.705745 9.041825 7.719960 32 H 1.093361 2.820313 2.635206 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184324 2.624644 34 H 2.746494 1.088993 2.863170 4.224694 3.072740 35 H 2.167598 4.191683 3.541374 1.090545 2.755718 36 H 2.171107 4.245502 2.704239 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726278 38 H 3.224505 2.424311 2.713551 3.780874 3.754879 39 H 3.755004 3.880101 2.130443 3.634371 4.939085 40 H 5.160538 5.068033 3.424298 5.641049 6.474514 41 H 5.625922 5.705837 3.422496 5.392467 7.024417 42 H 4.988065 2.864140 3.752884 6.272103 5.569390 43 H 4.950296 5.421937 7.181668 5.813775 3.495943 44 H 6.467502 4.458298 4.880758 7.254570 7.021126 45 H 6.338534 6.921024 8.607435 6.861663 4.845926 46 H 4.583195 5.063765 6.148150 4.728016 3.726658 47 H 8.289265 8.742849 10.415735 8.629951 6.866038 48 H 7.054661 7.380861 8.513513 7.064850 6.144470 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630681 6.796806 0.000000 19 C 1.383869 2.783054 7.992425 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512650 4.146254 6.839460 4.231982 4.779345 22 C 6.655696 7.280748 1.367527 8.011141 8.550959 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900729 7.769916 1.475711 9.254232 9.142750 25 C 4.684825 4.171940 7.311853 5.296241 4.834829 26 C 9.124268 9.134442 2.510007 10.489534 10.501685 27 C 8.074027 7.529434 2.484058 9.380464 8.907536 28 C 10.313612 10.123245 3.780474 11.671562 11.503344 29 C 9.392847 8.694995 3.763682 10.681058 10.061438 30 C 10.435268 9.928403 4.269684 11.759960 11.305616 31 C 11.783020 11.147791 5.704833 13.092692 12.514535 32 H 2.751533 3.851426 4.310060 3.981739 4.821668 33 H 4.138269 4.472276 3.620177 5.461277 5.724229 34 H 2.923652 4.159919 4.699438 4.202543 5.157467 35 H 4.563970 3.834144 4.110205 5.585828 4.990167 36 H 3.375084 3.006839 5.356550 4.162096 3.855509 37 H 4.556878 4.632057 4.321596 5.525389 5.585749 38 H 3.997446 2.872092 4.913256 5.045398 4.186475 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647539 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413926 4.632976 7.091080 4.060344 5.146437 43 H 7.573002 8.317812 2.212378 8.918191 9.575192 44 H 5.569293 4.710962 8.037681 6.064269 5.265050 45 H 9.262121 9.535480 2.740316 10.628008 10.875577 46 H 7.297152 6.558686 2.673346 8.561417 7.928424 47 H 11.252927 11.158225 4.654763 12.618536 12.536043 48 H 9.718220 8.765741 4.630848 10.952578 10.099862 21 22 23 24 25 21 C 0.000000 22 C 6.888189 0.000000 23 C 4.793363 8.844422 0.000000 24 C 7.843553 2.537866 9.783532 0.000000 25 C 2.091330 7.716189 5.337616 8.016096 0.000000 26 C 8.969223 3.031486 11.090756 1.400543 9.219346 27 C 7.912602 3.763503 9.721812 1.400290 7.723356 28 C 9.999794 4.411580 12.189343 2.421708 10.038487 29 C 9.060484 4.946481 10.952184 2.422041 8.678731 30 C 10.041842 5.207873 12.127896 2.794156 9.794291 31 C 11.273902 6.619066 13.399602 4.229328 10.874957 32 H 4.832752 4.221059 4.846775 5.693993 5.970476 33 H 3.238880 3.841724 6.110488 4.618116 3.884570 34 H 2.644493 4.519784 5.146231 5.958102 4.136263 35 H 6.343521 4.880743 5.735000 4.918784 6.513621 36 H 6.019824 5.791754 4.337312 6.413438 6.495761 37 H 6.910559 4.656946 5.955566 5.393390 7.551921 38 H 3.704534 5.656312 5.087187 5.589065 3.184294 39 H 4.595400 7.261732 3.369126 7.389944 4.182205 40 H 4.722686 8.516359 2.161401 9.973867 6.027001 41 H 5.583608 9.420751 2.144272 9.812067 5.308402 42 H 1.080324 6.936067 4.875500 8.214269 3.150689 43 H 7.627223 1.079887 9.814688 2.942656 8.520786 44 H 3.135597 8.553193 5.900960 8.606063 1.080414 45 H 9.184787 2.744465 11.344377 2.162216 9.659678 46 H 7.222839 4.025603 8.807591 2.146609 6.914426 47 H 10.899898 5.074688 13.184832 3.404349 11.001007 48 H 9.327920 5.884778 11.093462 3.405005 8.708258 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149483 8.073729 7.527952 8.391101 33 H 5.758142 4.829284 6.832919 6.067939 6.966421 34 H 7.024217 6.363499 8.231567 7.673634 8.518316 35 H 6.212586 4.762582 7.163991 5.943160 7.049080 36 H 7.669877 6.423307 8.738998 7.662010 8.736724 37 H 6.492405 5.654699 7.606868 6.901320 7.786364 38 H 6.948532 5.178405 7.790325 6.254841 7.490044 39 H 8.782984 6.971437 9.664031 8.044330 9.336832 40 H 11.151149 10.207670 12.381911 11.535525 12.559010 41 H 11.193814 9.449398 12.122707 10.524672 11.819558 42 H 9.271604 8.449305 10.384347 9.654786 10.559076 43 H 2.929371 4.299341 4.257790 5.300025 5.282806 44 H 9.813078 8.162777 10.524945 8.999062 10.153880 45 H 1.084255 3.402137 2.131732 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280846 3.311163 0.000000 34 H 9.882646 2.593372 1.778220 0.000000 35 H 8.298419 3.058451 4.284262 4.731336 0.000000 36 H 10.024434 2.492502 4.744051 4.530418 1.775870 37 H 9.105249 2.474291 4.898216 4.856637 1.774414 38 H 8.657105 4.034873 2.572957 3.479162 3.481827 39 H 10.487245 4.307472 4.508506 4.617106 3.520593 40 H 13.918458 4.511663 6.141412 4.677975 6.461225 41 H 12.964913 5.797733 6.571340 6.157239 5.546239 42 H 11.839365 4.756532 3.631925 2.540548 6.742440 43 H 6.622704 5.156362 4.672030 5.294012 5.938848 44 H 11.139387 6.907508 4.774857 5.187931 7.120443 45 H 4.583610 6.828096 6.012581 7.076972 6.644823 46 H 4.597284 5.590115 4.284414 5.828586 3.961096 47 H 2.675855 8.947506 7.747385 9.089517 8.164040 48 H 2.675816 8.060167 6.518786 8.176728 6.188485 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815875 0.000000 39 H 3.153426 4.692142 2.393191 0.000000 40 H 4.969706 6.178748 6.022912 4.948357 0.000000 41 H 4.520719 6.287307 4.733352 2.493876 4.298097 42 H 6.245865 7.042955 4.521950 5.253643 4.319439 43 H 6.830315 5.623543 6.644794 8.319545 9.356145 44 H 7.183506 8.308044 3.708119 4.556730 6.825966 45 H 7.949714 6.655042 7.500354 9.294672 11.201852 46 H 5.631957 5.100391 4.219925 5.944622 9.440933 47 H 9.706873 8.492779 8.836550 10.724850 13.291620 48 H 7.932493 7.349069 6.310335 8.009614 11.864331 41 42 43 44 45 41 H 0.000000 42 H 6.041439 0.000000 43 H 10.463952 7.607141 0.000000 44 H 5.538936 4.166622 9.360774 0.000000 45 H 11.637313 9.365278 2.295142 10.335144 0.000000 46 H 8.426302 7.828794 4.766047 7.323752 4.294960 47 H 13.175708 11.237846 4.714504 11.497730 2.454779 48 H 10.460248 10.015778 6.315959 8.905390 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833803 0.0627135 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8963200548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8542042242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003526 -0.000002328 2 9 0.000000390 -0.000002296 -0.000000409 3 9 -0.000000350 0.000002060 0.000000493 4 8 -0.000000257 0.000001660 0.000000610 5 7 0.000000234 -0.000000923 0.000003250 6 7 0.000000091 -0.000000441 -0.000001639 7 7 0.000000006 0.000000574 0.000004146 8 7 0.000000268 -0.000000734 0.000005738 9 7 -0.000000336 0.000002011 -0.000000587 10 6 -0.000000027 0.000000181 0.000000183 11 6 0.000000031 -0.000000367 -0.000001758 12 6 0.000000259 -0.000001337 0.000001509 13 6 -0.000000090 0.000000658 0.000000257 14 6 -0.000000260 0.000001157 -0.000003095 15 6 0.000000146 -0.000001260 -0.000001859 16 6 0.000000073 -0.000000590 0.000000042 17 6 -0.000000452 0.000002405 0.000000549 18 6 0.000000253 -0.000001532 -0.000001842 19 6 0.000000022 -0.000000159 0.000000016 20 6 -0.000000511 0.000002916 0.000000707 21 6 0.000000356 -0.000001641 0.000004239 22 6 0.000000536 -0.000003238 -0.000002191 23 6 -0.000000246 0.000001589 0.000000400 24 6 0.000000081 -0.000000818 -0.000001581 25 6 0.000000009 0.000000572 0.000005636 26 6 0.000000258 -0.000001791 -0.000002063 27 6 -0.000000162 0.000000870 -0.000000816 28 6 0.000000165 -0.000001056 -0.000001809 29 6 -0.000000276 0.000001608 -0.000000574 30 6 -0.000000126 0.000000638 -0.000001064 31 6 -0.000000318 0.000001282 -0.000000774 32 1 0.000000205 -0.000001399 -0.000002178 33 1 0.000000304 -0.000001509 0.000001628 34 1 0.000000470 -0.000002587 0.000001105 35 1 -0.000000439 0.000002182 -0.000002739 36 1 -0.000000372 0.000001757 -0.000003058 37 1 -0.000000223 0.000000706 -0.000004458 38 1 -0.000000288 0.000001820 0.000001933 39 1 -0.000000568 0.000003413 0.000000812 40 1 0.000000205 -0.000001169 -0.000000177 41 1 -0.000000727 0.000004263 0.000000974 42 1 0.000000586 -0.000002868 0.000003784 43 1 0.000000722 -0.000004376 -0.000002333 44 1 -0.000000139 0.000001645 0.000006617 45 1 0.000000490 -0.000003094 -0.000002643 46 1 -0.000000299 0.000001646 -0.000000473 47 1 0.000000275 -0.000001833 -0.000002176 48 1 -0.000000517 0.000002935 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001825 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 0.000000050 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 75 DE= -1.46D-11 DEPred=-5.50D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00308 0.00315 0.00430 0.00576 Eigenvalues --- 0.00611 0.00915 0.01178 0.01475 0.01534 Eigenvalues --- 0.01730 0.01862 0.01943 0.02089 0.02102 Eigenvalues --- 0.02148 0.02161 0.02171 0.02196 0.02206 Eigenvalues --- 0.02211 0.02214 0.02236 0.02248 0.02260 Eigenvalues --- 0.02275 0.02288 0.02318 0.02328 0.02469 Eigenvalues --- 0.02518 0.02526 0.02744 0.03528 0.03890 Eigenvalues --- 0.04969 0.05162 0.05312 0.05563 0.05612 Eigenvalues --- 0.05684 0.06039 0.06512 0.06529 0.06948 Eigenvalues --- 0.07630 0.08164 0.08387 0.09285 0.12345 Eigenvalues --- 0.14534 0.14754 0.15493 0.15781 0.15971 Eigenvalues --- 0.15988 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16024 0.16074 0.16140 0.16419 0.16974 Eigenvalues --- 0.17487 0.19474 0.21101 0.21937 0.22187 Eigenvalues --- 0.22773 0.23162 0.23264 0.23871 0.23963 Eigenvalues --- 0.24251 0.24682 0.24846 0.25023 0.25106 Eigenvalues --- 0.25383 0.25885 0.25940 0.26569 0.27284 Eigenvalues --- 0.28315 0.28949 0.29832 0.30437 0.31894 Eigenvalues --- 0.32430 0.32571 0.33767 0.34489 0.34516 Eigenvalues --- 0.34529 0.34613 0.34735 0.34845 0.35074 Eigenvalues --- 0.35370 0.35491 0.35534 0.35584 0.35648 Eigenvalues --- 0.35732 0.35780 0.36036 0.36067 0.36164 Eigenvalues --- 0.36462 0.40218 0.41271 0.41871 0.42631 Eigenvalues --- 0.42998 0.43392 0.44128 0.45884 0.46034 Eigenvalues --- 0.46558 0.46850 0.47431 0.47722 0.47873 Eigenvalues --- 0.47941 0.49175 0.49853 0.50005 0.51761 Eigenvalues --- 0.52377 0.53536 0.55116 0.56365 0.61248 Eigenvalues --- 0.64196 0.65536 1.28521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.76329809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88887 0.11113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 -0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91082 A14 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 -0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 -0.00000 0.00000 0.00000 2.18403 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 -0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 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3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 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 0.000020 0.000004 NO Predicted change in Energy=-8.558449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763377 -1.700865 2.596246 2 9 0 -3.549677 -1.000781 1.766256 3 9 0 -6.991789 -0.957057 -1.399311 4 8 0 -0.814822 0.236794 -1.265379 5 7 0 -2.119590 2.019182 0.700803 6 7 0 1.555883 -1.052538 0.249810 7 7 0 -1.849192 2.725838 -0.421431 8 7 0 -3.659179 3.572165 0.623404 9 7 0 8.633514 0.989635 -1.670696 10 6 0 -1.514225 -0.222245 -0.134403 11 6 0 -0.878656 -1.580658 0.289003 12 6 0 -1.367565 0.817598 1.004288 13 6 0 -2.998775 -0.433036 -0.467705 14 6 0 -0.818992 -2.561774 -0.886288 15 6 0 0.489609 -1.408122 0.897889 16 6 0 -3.943031 -0.806607 0.487168 17 6 0 -3.470915 -0.247060 -1.766974 18 6 0 2.659174 -0.984092 1.074746 19 6 0 -5.286095 -0.989001 0.207876 20 6 0 -4.810045 -0.419414 -2.100340 21 6 0 -3.204252 2.529772 1.300514 22 6 0 2.417772 -1.300061 2.383188 23 6 0 -5.695327 -0.787484 -1.100870 24 6 0 3.954257 -0.573957 0.498314 25 6 0 -2.799547 3.644636 -0.421972 26 6 0 5.152415 -0.726564 1.207291 27 6 0 3.990795 -0.017134 -0.785985 28 6 0 6.357900 -0.324043 0.655524 29 6 0 5.190872 0.386887 -1.349346 30 6 0 6.380039 0.235789 -0.627386 31 6 0 7.626277 0.652410 -1.204482 32 1 0 -1.530047 -1.997441 1.061931 33 1 0 -0.313470 1.081781 1.108083 34 1 0 -1.735783 0.429417 1.952780 35 1 0 -0.160510 -2.178882 -1.666726 36 1 0 -1.815198 -2.714679 -1.308054 37 1 0 -0.436348 -3.526931 -0.546359 38 1 0 -1.012987 1.183541 -1.365868 39 1 0 -2.758175 0.034163 -2.532318 40 1 0 -5.982968 -1.275870 0.984891 41 1 0 -5.163922 -0.272608 -3.113434 42 1 0 -3.613677 2.120670 2.212713 43 1 0 3.102699 -1.306858 3.218044 44 1 0 -2.867086 4.390588 -1.200616 45 1 0 5.152868 -1.174038 2.194902 46 1 0 3.064563 0.097077 -1.336376 47 1 0 7.280854 -0.446998 1.210510 48 1 0 5.210577 0.819669 -2.343081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447633 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599716 4.266360 6.292704 0.000000 5 N 5.073752 3.507209 6.083321 2.957228 0.000000 6 N 2.560108 5.326259 8.705826 3.094902 4.811233 7 N 5.960503 4.643846 6.400489 2.824448 1.353472 8 N 7.159327 4.714863 5.975911 4.773108 2.188168 9 N 9.347976 12.814232 15.748440 9.486945 11.059531 10 C 3.851004 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106910 6.372572 2.392344 3.829927 12 C 3.663046 2.940869 6.368562 2.407124 1.449637 13 C 5.014875 2.369897 4.133600 2.419628 2.855127 14 C 3.920854 4.114527 6.398572 2.824130 5.019519 15 C 1.745011 4.151604 7.839126 3.014468 4.311980 16 C 5.234327 1.352219 3.588365 3.734407 3.369816 17 C 6.251437 3.613587 3.610516 2.746004 3.612735 18 C 2.534319 6.247264 9.963070 4.362958 5.656507 19 C 6.542719 2.333202 2.343813 4.864703 4.395326 20 C 7.400208 4.108172 2.353828 4.133954 4.586033 21 C 5.943004 3.577854 5.813129 4.189382 1.340465 22 C 1.715535 6.006715 10.147156 5.111128 5.868173 23 C 7.497852 3.587439 1.341132 4.989543 4.889713 24 C 3.981577 7.622262 11.115919 5.148985 6.607343 25 C 7.097778 5.189502 6.301243 4.032847 2.089274 26 C 4.705541 8.724336 12.422929 6.530702 7.789590 27 C 4.968971 8.021236 11.039781 4.836141 6.610139 28 C 6.079533 9.992587 13.521732 7.446633 8.795487 29 C 6.287219 9.382420 12.256667 6.008156 7.765974 30 C 6.759388 10.288727 13.447101 7.223093 8.785686 31 C 8.190411 11.681621 14.707691 8.451544 10.023976 32 H 2.775225 2.359727 6.080356 3.304500 4.075688 33 H 3.334269 3.904266 7.419153 2.568789 2.075252 34 H 3.346335 2.317427 6.386267 3.352882 2.059637 35 H 4.388052 4.965858 6.944835 2.534698 5.202589 36 H 4.787528 3.923933 5.467601 3.116691 5.151466 37 H 3.827509 4.628438 7.092643 3.850436 5.928582 38 H 5.212832 4.584349 6.350539 0.972470 2.488773 39 H 6.458624 4.491695 4.493296 2.328693 3.847228 40 H 6.949120 2.570430 2.608405 5.836232 5.085643 41 H 8.353037 5.191088 2.597650 4.752837 5.391535 42 H 5.823215 3.153867 5.825011 4.845585 2.128019 43 H 2.452407 6.815826 11.105900 6.150684 6.683663 44 H 8.043770 6.191536 6.756475 4.633572 3.130130 45 H 4.439173 8.714818 12.667207 7.041116 8.081933 46 H 4.898324 7.387814 10.111645 3.882550 5.892371 47 H 6.780114 10.858910 14.518252 8.493384 9.731916 48 H 7.108279 9.845950 12.367101 6.148709 8.027167 6 7 8 9 10 6 N 0.000000 7 N 5.130422 0.000000 8 N 6.980281 2.254773 0.000000 9 N 7.612600 10.698701 12.768816 0.000000 10 C 3.203524 2.980902 4.424098 10.334672 0.000000 11 C 2.491470 4.471304 5.864701 10.046303 1.558367 12 C 3.551506 2.430230 3.603360 10.354068 1.549000 13 C 4.652259 3.361869 4.203366 11.780548 1.536038 14 C 3.034558 5.407055 6.926113 10.128064 2.553836 15 C 1.297454 4.929525 6.487761 8.869615 2.547014 16 C 5.509526 4.205696 4.390077 12.886130 2.574282 17 C 5.475848 3.643980 4.509527 12.167822 2.548439 18 C 1.379295 6.027229 7.802870 6.864823 4.411316 19 C 6.842401 5.099839 4.860427 14.184483 3.864204 20 C 6.815357 4.634436 4.967492 13.524027 3.842684 21 C 6.049447 2.199937 1.323639 12.301740 3.533946 22 C 2.314178 6.502364 7.985284 7.766088 4.791717 23 C 7.380694 5.253363 5.111317 14.449863 4.328414 24 C 2.458250 6.739035 8.670085 5.389329 5.516187 25 C 6.440847 1.321879 1.355371 11.803526 4.085035 26 C 3.736050 7.974604 9.821618 4.831791 6.818985 27 C 2.841431 6.462372 8.566887 4.832301 5.547240 28 C 4.873877 8.821449 10.748179 3.509340 7.912313 29 C 4.224025 7.476244 9.610470 3.509752 6.841451 30 C 5.069689 8.600175 10.652783 2.595174 7.922893 31 C 6.470819 9.731227 11.799477 1.160001 9.244396 32 H 3.327964 4.961006 5.978798 10.940195 2.140745 33 H 2.964191 2.720438 4.198893 9.369024 2.164732 34 H 3.991411 3.305039 3.917085 10.998443 2.197745 35 H 2.808517 5.334668 7.110550 9.347426 2.830016 36 H 4.068641 5.512393 6.830462 11.091845 2.771330 37 H 3.274979 6.411618 7.883663 10.194405 3.500354 38 H 3.769557 1.992455 4.082286 9.653265 1.934936 39 H 5.247118 3.539379 4.825748 11.464113 2.713513 40 H 7.577896 5.922796 5.388331 15.027515 4.725740 41 H 7.554831 5.217757 5.568706 13.929967 4.711417 42 H 6.375467 3.227746 2.152861 12.897821 3.925035 43 H 3.356744 7.350486 8.732698 7.730690 5.807863 44 H 7.161984 2.101102 2.150413 12.002136 4.923949 45 H 4.091020 8.431078 10.131546 5.633758 7.126128 46 H 2.472593 5.647344 7.818292 5.649924 4.744682 47 H 5.836516 9.802442 11.669734 3.492127 8.900152 48 H 4.856442 7.560857 9.749299 3.492491 7.154495 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526766 2.528180 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900732 3.870977 2.495323 0.000000 16 C 3.166831 3.088443 1.393901 3.837527 4.492083 17 C 3.567258 3.638334 1.394849 3.628526 4.912770 18 C 3.672809 4.411993 5.890264 4.293294 2.217678 19 C 4.447714 4.387818 2.448947 4.860640 5.831855 20 C 4.744815 4.797873 2.438521 4.689577 6.168732 21 C 4.829822 2.528380 3.456451 6.032860 5.414215 22 C 3.915454 4.551332 6.182095 4.770538 2.436309 23 C 5.075549 5.073214 2.792477 5.193534 6.529446 24 C 4.941083 5.523968 7.021232 5.352798 3.585984 25 C 5.612397 3.475188 4.082792 6.531287 6.171786 26 C 6.160076 6.703416 8.326684 6.588533 4.722501 27 C 5.226065 5.710857 7.009163 5.442362 4.126571 28 C 7.353989 7.817147 9.424483 7.674138 5.972504 29 C 6.587456 6.981275 8.277673 6.710252 5.511261 30 C 7.538428 7.938906 9.403987 7.727835 6.302863 31 C 8.919135 9.262567 10.705734 9.041835 7.719960 32 H 1.093361 2.820314 2.635206 2.149332 2.110265 33 H 2.842341 1.091642 3.462461 4.184322 2.624639 34 H 2.746493 1.088993 2.863166 4.224694 3.072737 35 H 2.167598 4.191682 3.541381 1.090545 2.755717 36 H 2.171107 4.245502 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726279 38 H 3.224506 2.424310 2.713552 3.780875 3.754878 39 H 3.755009 3.880097 2.130443 3.634382 4.939090 40 H 5.160539 5.068031 3.424298 5.641056 6.474513 41 H 5.625929 5.705831 3.422496 5.392483 7.024422 42 H 4.988069 2.864141 3.752887 6.272109 5.569388 43 H 4.950296 5.421927 7.181664 5.813778 3.495942 44 H 6.467503 4.458298 4.880763 7.254573 7.021123 45 H 6.338538 6.920999 8.607429 6.861680 4.845928 46 H 4.583189 5.063756 6.148144 4.728009 3.726655 47 H 8.289267 8.742819 10.415727 8.629967 6.866040 48 H 7.054657 7.380842 8.513504 7.064849 6.144467 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796807 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512656 4.146250 6.839443 4.231985 4.779339 22 C 6.655690 7.280748 1.367527 8.011137 8.550960 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900722 7.769914 1.475711 9.254227 9.142750 25 C 4.684832 4.171938 7.311834 5.296246 4.834824 26 C 9.124260 9.134440 2.510007 10.489528 10.501684 27 C 8.074019 7.529430 2.484058 9.380457 8.907533 28 C 10.313602 10.123241 3.780474 11.671554 11.503342 29 C 9.392837 8.694990 3.763681 10.681050 10.061434 30 C 10.435257 9.928398 4.269684 11.759951 11.305612 31 C 11.783008 11.147784 5.704834 13.092682 12.514530 32 H 2.751532 3.851429 4.310060 3.981740 4.821671 33 H 4.138267 4.472273 3.620159 5.461274 5.724225 34 H 2.923647 4.159913 4.699426 4.202536 5.157459 35 H 4.563975 3.834158 4.110208 5.585837 4.990183 36 H 3.375091 3.006851 5.356554 4.162107 3.855525 37 H 4.556881 4.632068 4.321605 5.525396 5.585763 38 H 3.997447 2.872092 4.913247 5.045399 4.186474 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647534 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413932 4.632973 7.091063 4.060346 5.146431 43 H 7.572994 8.317811 2.212378 8.918184 9.575191 44 H 5.569301 4.710961 8.037662 6.064275 5.265047 45 H 9.262113 9.535480 2.740317 10.628003 10.875578 46 H 7.297146 6.558682 2.673346 8.561412 7.928421 47 H 11.252916 11.158222 4.654764 12.618528 12.536041 48 H 9.718210 8.765734 4.630848 10.952570 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888175 0.000000 23 C 4.793359 8.844420 0.000000 24 C 7.843526 2.537866 9.783530 0.000000 25 C 2.091330 7.716176 5.337615 8.016066 0.000000 26 C 8.969185 3.031485 11.090754 1.400543 9.219305 27 C 7.912579 3.763504 9.721808 1.400290 7.723329 28 C 9.999751 4.411580 12.189339 2.421708 10.038438 29 C 9.060453 4.946482 10.952179 2.422041 8.678695 30 C 10.041802 5.207874 12.127891 2.794156 9.794245 31 C 11.273856 6.619066 13.399595 4.229328 10.874904 32 H 4.832757 4.221059 4.846778 5.693994 5.970480 33 H 3.238878 3.841711 6.110484 4.618092 3.884569 34 H 2.644492 4.519776 5.146223 5.958086 4.136263 35 H 6.343524 4.880745 5.735014 4.918789 6.513624 36 H 6.019831 5.791757 4.337328 6.413444 6.495766 37 H 6.910563 4.656951 5.955578 5.393404 7.551924 38 H 3.704533 5.656307 5.087187 5.589050 3.184293 39 H 4.595394 7.261734 3.369126 7.389944 4.182199 40 H 4.722690 8.516353 2.161401 9.973860 6.027007 41 H 5.583599 9.420753 2.144272 9.812069 5.308393 42 H 1.080324 6.936054 4.875496 8.214243 3.150689 43 H 7.627207 1.079887 9.814684 2.942657 8.520770 44 H 3.135597 8.553179 5.900960 8.606032 1.080414 45 H 9.184748 2.744464 11.344376 2.162216 9.659635 46 H 7.222827 4.025604 8.807587 2.146609 6.914412 47 H 10.899848 5.074687 13.184828 3.404349 11.000952 48 H 9.327892 5.884779 11.093456 3.405005 8.708225 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788427 0.000000 29 C 2.788843 1.385926 2.426289 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453949 2.454116 1.435173 32 H 6.803790 6.149481 8.073731 7.527950 8.391101 33 H 5.758111 4.829265 6.832885 6.067916 6.966391 34 H 7.024195 6.363485 8.231542 7.673617 8.518293 35 H 6.212598 4.762582 7.164003 5.943163 7.049088 36 H 7.669888 6.423306 8.739010 7.662012 8.736732 37 H 6.492428 5.654705 7.606893 6.901330 7.786383 38 H 6.948513 5.178390 7.790303 6.254822 7.490022 39 H 8.782984 6.971435 9.664029 8.044326 9.336829 40 H 11.151142 10.207663 12.381902 11.535516 12.559001 41 H 11.193817 9.449398 12.122708 10.524670 11.819557 42 H 9.271568 8.449284 10.384305 9.654757 10.559038 43 H 2.929369 4.299344 4.257789 5.300027 5.282807 44 H 9.813035 8.162749 10.524893 8.999024 10.153830 45 H 1.084255 3.402136 2.131731 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408262 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280814 3.311163 0.000000 34 H 9.882621 2.593373 1.778220 0.000000 35 H 8.298429 3.058451 4.284260 4.731336 0.000000 36 H 10.024443 2.492503 4.744050 4.530418 1.775870 37 H 9.105269 2.474291 4.898214 4.856637 1.774414 38 H 8.657080 4.034873 2.572957 3.479160 3.481828 39 H 10.487240 4.307475 4.508503 4.617100 3.520608 40 H 13.918447 4.511663 6.141410 4.677969 6.461233 41 H 12.964911 5.797738 6.571336 6.157231 5.546258 42 H 11.839323 4.756538 3.631923 2.540548 6.742445 43 H 6.622705 5.156362 4.672017 5.294002 5.938850 44 H 11.139329 6.907511 4.774856 5.187931 7.120446 45 H 4.583610 6.828102 6.012548 7.076949 6.644838 46 H 4.597284 5.590110 4.284405 5.828578 3.961088 47 H 2.675856 8.947510 7.747348 9.089489 8.164056 48 H 2.675816 8.060163 6.518767 8.176713 6.188484 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815875 0.000000 39 H 3.153436 4.692154 2.393189 0.000000 40 H 4.969716 6.178754 6.022913 4.948357 0.000000 41 H 4.520737 6.287324 4.733351 2.493877 4.298097 42 H 6.245873 7.042961 4.521950 5.253638 4.319442 43 H 6.830317 5.623549 6.644788 8.319546 9.356136 44 H 7.183511 8.308047 3.708118 4.556724 6.825973 45 H 7.949730 6.655069 7.500336 9.294674 11.201846 46 H 5.631948 5.100386 4.219916 5.944620 9.440926 47 H 9.706889 8.492807 8.836526 10.724848 13.291611 48 H 7.932490 7.349074 6.310317 8.009609 11.864322 41 42 43 44 45 41 H 0.000000 42 H 6.041430 0.000000 43 H 10.463953 7.607125 0.000000 44 H 5.538928 4.166622 9.360758 0.000000 45 H 11.637317 9.365240 2.295137 10.335099 0.000000 46 H 8.426302 7.828783 4.766050 7.323737 4.294960 47 H 13.175710 11.237799 4.714502 11.497672 2.454779 48 H 10.460245 10.015753 6.315962 8.905354 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627137 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972036651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550878355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 815 242. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 -0.000003501 -0.000002254 2 9 0.000000387 -0.000002299 -0.000000341 3 9 -0.000000324 0.000001973 0.000000479 4 8 -0.000000182 0.000001581 0.000000671 5 7 0.000000349 -0.000000826 0.000003444 6 7 0.000000009 -0.000000329 -0.000001756 7 7 0.000000036 0.000000649 0.000004344 8 7 0.000000219 -0.000000757 0.000005771 9 7 -0.000000375 0.000001880 -0.000000585 10 6 -0.000000126 0.000000239 0.000000142 11 6 0.000000030 -0.000000543 -0.000001875 12 6 0.000000236 -0.000001265 0.000001666 13 6 -0.000000142 0.000000630 0.000000212 14 6 -0.000000317 0.000001251 -0.000003067 15 6 0.000000154 -0.000001124 -0.000001813 16 6 0.000000023 -0.000000581 -0.000000242 17 6 -0.000000307 0.000002380 0.000000728 18 6 0.000000189 -0.000001670 -0.000001793 19 6 0.000000176 -0.000000169 0.000000188 20 6 -0.000000495 0.000002882 0.000000649 21 6 0.000000359 -0.000001751 0.000004127 22 6 0.000000473 -0.000003209 -0.000002124 23 6 -0.000000368 0.000001611 0.000000357 24 6 0.000000163 -0.000000781 -0.000001537 25 6 -0.000000050 0.000000614 0.000005428 26 6 0.000000295 -0.000001834 -0.000002001 27 6 -0.000000182 0.000000970 -0.000000873 28 6 0.000000208 -0.000001203 -0.000001719 29 6 -0.000000430 0.000001712 -0.000000652 30 6 -0.000000239 0.000000555 -0.000001017 31 6 -0.000000088 0.000001449 -0.000000854 32 1 0.000000179 -0.000001386 -0.000002207 33 1 0.000000282 -0.000001472 0.000001621 34 1 0.000000532 -0.000002528 0.000001072 35 1 -0.000000438 0.000002185 -0.000002767 36 1 -0.000000363 0.000001773 -0.000003057 37 1 -0.000000221 0.000000713 -0.000004464 38 1 -0.000000304 0.000001764 0.000001919 39 1 -0.000000633 0.000003394 0.000000797 40 1 0.000000176 -0.000001181 -0.000000187 41 1 -0.000000729 0.000004231 0.000000931 42 1 0.000000623 -0.000002870 0.000003749 43 1 0.000000707 -0.000004433 -0.000002365 44 1 -0.000000156 0.000001637 0.000006620 45 1 0.000000508 -0.000003124 -0.000002714 46 1 -0.000000290 0.000001709 -0.000000446 47 1 0.000000297 -0.000001906 -0.000002199 48 1 -0.000000514 0.000002960 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000119 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= 2.77D-11 DEPred=-8.56D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00215 0.00259 0.00323 0.00352 0.00563 Eigenvalues --- 0.00615 0.00927 0.01209 0.01479 0.01513 Eigenvalues --- 0.01711 0.01854 0.01937 0.02094 0.02102 Eigenvalues --- 0.02147 0.02160 0.02170 0.02193 0.02203 Eigenvalues --- 0.02210 0.02214 0.02229 0.02248 0.02260 Eigenvalues --- 0.02275 0.02288 0.02318 0.02328 0.02468 Eigenvalues --- 0.02518 0.02535 0.02718 0.03594 0.03883 Eigenvalues --- 0.04970 0.05191 0.05332 0.05572 0.05613 Eigenvalues --- 0.05687 0.06044 0.06491 0.06570 0.06995 Eigenvalues --- 0.07647 0.08158 0.08362 0.09279 0.12350 Eigenvalues --- 0.14737 0.14806 0.15475 0.15793 0.15963 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16006 Eigenvalues --- 0.16030 0.16082 0.16144 0.16401 0.17012 Eigenvalues --- 0.17504 0.19417 0.21077 0.21929 0.22159 Eigenvalues --- 0.22786 0.23144 0.23259 0.23841 0.24012 Eigenvalues --- 0.24224 0.24700 0.24856 0.25020 0.25197 Eigenvalues --- 0.25420 0.25879 0.25920 0.26567 0.27253 Eigenvalues --- 0.28189 0.28983 0.29838 0.30473 0.31870 Eigenvalues --- 0.32460 0.32665 0.33859 0.34480 0.34517 Eigenvalues --- 0.34522 0.34611 0.34715 0.34864 0.35104 Eigenvalues --- 0.35423 0.35490 0.35545 0.35594 0.35647 Eigenvalues --- 0.35733 0.35778 0.36037 0.36058 0.36165 Eigenvalues --- 0.36480 0.40443 0.41347 0.41794 0.42620 Eigenvalues --- 0.43105 0.43431 0.44067 0.45969 0.45978 Eigenvalues --- 0.46560 0.46836 0.47488 0.47755 0.47913 Eigenvalues --- 0.47928 0.49209 0.49821 0.49986 0.51928 Eigenvalues --- 0.52391 0.53545 0.55140 0.56378 0.61234 Eigenvalues --- 0.64115 0.65573 1.28764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.20696675D-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: 0.19930 0.80070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 -0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D121 0.00320 -0.00000 -0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.070218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763378 -1.700879 2.596249 2 9 0 -3.549674 -1.000780 1.766259 3 9 0 -6.991792 -0.957044 -1.399299 4 8 0 -0.814820 0.236777 -1.265383 5 7 0 -2.119577 2.019181 0.700790 6 7 0 1.555880 -1.052542 0.249814 7 7 0 -1.849172 2.725832 -0.421446 8 7 0 -3.659164 3.572166 0.623375 9 7 0 8.633501 0.989669 -1.670688 10 6 0 -1.514223 -0.222253 -0.134404 11 6 0 -0.878658 -1.580665 0.289009 12 6 0 -1.367559 0.817596 1.004282 13 6 0 -2.998774 -0.433039 -0.467703 14 6 0 -0.818998 -2.561788 -0.886277 15 6 0 0.489607 -1.408131 0.897893 16 6 0 -3.943030 -0.806606 0.487173 17 6 0 -3.470916 -0.247062 -1.766971 18 6 0 2.659172 -0.984098 1.074748 19 6 0 -5.286095 -0.988995 0.207884 20 6 0 -4.810048 -0.419411 -2.100334 21 6 0 -3.204242 2.529776 1.300492 22 6 0 2.417773 -1.300073 2.383189 23 6 0 -5.695329 -0.787477 -1.100861 24 6 0 3.954252 -0.573956 0.498316 25 6 0 -2.799525 3.644632 -0.421996 26 6 0 5.152415 -0.726591 1.207279 27 6 0 3.990783 -0.017098 -0.785968 28 6 0 6.357898 -0.324062 0.655513 29 6 0 5.190857 0.386932 -1.349327 30 6 0 6.380030 0.235807 -0.627382 31 6 0 7.626265 0.652437 -1.204476 32 1 0 -1.530051 -1.997443 1.061939 33 1 0 -0.313462 1.081773 1.108075 34 1 0 -1.735779 0.429421 1.952775 35 1 0 -0.160514 -2.178903 -1.666717 36 1 0 -1.815204 -2.714692 -1.308043 37 1 0 -0.436358 -3.526945 -0.546342 38 1 0 -1.012979 1.183525 -1.365875 39 1 0 -2.758177 0.034158 -2.532317 40 1 0 -5.982968 -1.275860 0.984900 41 1 0 -5.163927 -0.272603 -3.113427 42 1 0 -3.613672 2.120679 2.212690 43 1 0 3.102701 -1.306870 3.218044 44 1 0 -2.867059 4.390581 -1.200644 45 1 0 5.152873 -1.174095 2.194877 46 1 0 3.064547 0.097135 -1.336347 47 1 0 7.280856 -0.447039 1.210487 48 1 0 5.210556 0.819742 -2.343050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447633 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599720 4.266360 6.292705 0.000000 5 N 5.073761 3.507217 6.083319 2.957227 0.000000 6 N 2.560109 5.326252 8.705825 3.094896 4.811221 7 N 5.960509 4.643856 6.400493 2.824448 1.353472 8 N 7.159338 4.714871 5.975899 4.773103 2.188169 9 N 9.347975 12.814221 15.748433 9.486932 11.059498 10 C 3.851008 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106906 6.372574 2.392343 3.829927 12 C 3.663054 2.940872 6.368560 2.407124 1.449637 13 C 5.014879 2.369897 4.133600 2.419629 2.855127 14 C 3.920850 4.114522 6.398577 2.824130 5.019519 15 C 1.745011 4.151600 7.839127 3.014468 4.311979 16 C 5.234329 1.352218 3.588365 3.734407 3.369820 17 C 6.251441 3.613587 3.610516 2.746004 3.612730 18 C 2.534319 6.247258 9.963069 4.362954 5.656499 19 C 6.542721 2.333202 2.343813 4.864703 4.395329 20 C 7.400212 4.108172 2.353828 4.133954 4.586029 21 C 5.943016 3.577860 5.813116 4.189378 1.340465 22 C 1.715535 6.006713 10.147157 5.111129 5.868174 23 C 7.497855 3.587439 1.341132 4.989543 4.889712 24 C 3.981577 7.622255 11.115916 5.148978 6.607326 25 C 7.097786 5.189512 6.301241 4.032844 2.089274 26 C 4.705541 8.724334 12.422928 6.530699 7.789587 27 C 4.968969 8.021221 11.039775 4.836126 6.610097 28 C 6.079534 9.992582 13.521729 7.446628 8.795478 29 C 6.287217 9.382404 12.256660 6.008140 7.765930 30 C 6.759387 10.288716 13.447095 7.223082 8.785658 31 C 8.190410 11.681610 14.707685 8.451532 10.023945 32 H 2.775225 2.359721 6.080357 3.304500 4.075689 33 H 3.334276 3.904267 7.419151 2.568790 2.075252 34 H 3.346345 2.317429 6.386263 3.352882 2.059637 35 H 4.388047 4.965854 6.944841 2.534699 5.202589 36 H 4.787525 3.923928 5.467606 3.116690 5.151466 37 H 3.827501 4.628431 7.092647 3.850436 5.928582 38 H 5.212836 4.584351 6.350541 0.972470 2.488771 39 H 6.458629 4.491695 4.493296 2.328693 3.847220 40 H 6.949120 2.570430 2.608405 5.836232 5.085647 41 H 8.353042 5.191087 2.597650 4.752837 5.391529 42 H 5.823229 3.153870 5.824992 4.845581 2.128019 43 H 2.452408 6.815825 11.105901 6.150686 6.683665 44 H 8.043777 6.191546 6.756477 4.633568 3.130130 45 H 4.439174 8.714820 12.667206 7.041117 8.081946 46 H 4.898320 7.387794 10.111637 3.882528 5.892311 47 H 6.780116 10.858909 14.518250 8.493380 9.731916 48 H 7.108277 9.845931 12.367091 6.148689 8.027108 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980269 2.254773 0.000000 9 N 7.612600 10.698659 12.768775 0.000000 10 C 3.203519 2.980904 4.424095 10.334661 0.000000 11 C 2.491470 4.471304 5.864698 10.046303 1.558366 12 C 3.551497 2.430230 3.603360 10.354046 1.549000 13 C 4.652256 3.361873 4.203360 11.780539 1.536038 14 C 3.034562 5.407056 6.926109 10.128074 2.553836 15 C 1.297454 4.929522 6.487759 8.869615 2.547014 16 C 5.509522 4.205704 4.390077 12.886120 2.574282 17 C 5.475847 3.643980 4.509512 12.167814 2.548439 18 C 1.379295 6.027217 7.802862 6.864822 4.411313 19 C 6.842398 5.099846 4.860424 14.184474 3.864204 20 C 6.815357 4.634437 4.967475 13.524020 3.842684 21 C 6.049436 2.199937 1.323639 12.301707 3.533942 22 C 2.314178 6.502362 7.985288 7.766087 4.791718 23 C 7.380692 5.253367 5.111306 14.449856 4.328414 24 C 2.458249 6.739013 8.670068 5.389329 5.516181 25 C 6.440833 1.321879 1.355371 11.803480 4.085034 26 C 3.736048 7.974597 9.821618 4.831791 6.818983 27 C 2.841433 6.462323 8.566840 4.832302 5.547226 28 C 4.873875 8.821434 10.748170 3.509340 7.912308 29 C 4.224027 7.476191 9.610418 3.509752 6.841436 30 C 5.069688 8.600139 10.652750 2.595174 7.922882 31 C 6.470818 9.731188 11.799439 1.160001 9.244385 32 H 3.327965 4.961007 5.978796 10.940195 2.140744 33 H 2.964178 2.720436 4.198895 9.368999 2.164732 34 H 3.991405 3.305040 3.917086 10.998424 2.197745 35 H 2.808520 5.334669 7.110546 9.347436 2.830016 36 H 4.068644 5.512396 6.830457 11.091855 2.771330 37 H 3.274988 6.411619 7.883660 10.194425 3.500354 38 H 3.769547 1.992454 4.082281 9.653241 1.934936 39 H 5.247118 3.539375 4.825730 11.464106 2.713513 40 H 7.577892 5.922805 5.388333 15.027506 4.725740 41 H 7.554832 5.217755 5.568685 13.929962 4.711417 42 H 6.375459 3.227746 2.152861 12.897793 3.925031 43 H 3.356744 7.350485 8.732704 7.730688 5.807864 44 H 7.161969 2.101102 2.150413 12.002084 4.923948 45 H 4.091016 8.431086 10.131565 5.633758 7.126130 46 H 2.472598 5.647276 7.818225 5.649925 4.744661 47 H 5.836513 9.802435 11.669737 3.492127 8.900150 48 H 4.856445 7.560787 9.749228 3.492491 7.154476 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526767 2.528180 0.000000 14 C 1.532141 3.910929 3.075419 0.000000 15 C 1.507534 2.900731 3.870977 2.495323 0.000000 16 C 3.166830 3.088443 1.393901 3.837526 4.492081 17 C 3.567261 3.638331 1.394849 3.628533 4.912772 18 C 3.672808 4.411986 5.890261 4.293296 2.217677 19 C 4.447714 4.387818 2.448947 4.860640 5.831854 20 C 4.744818 4.797870 2.438521 4.689584 6.168734 21 C 4.829820 2.528380 3.456444 6.032857 5.414214 22 C 3.915454 4.551334 6.182096 4.770536 2.436309 23 C 5.075550 5.073212 2.792477 5.193538 6.529446 24 C 4.941082 5.523956 7.021227 5.352802 3.585983 25 C 5.612396 3.475188 4.082792 6.531286 6.171783 26 C 6.160074 6.703415 8.326681 6.588528 4.722499 27 C 5.226067 5.710826 7.009152 5.442380 4.126572 28 C 7.353987 7.817142 9.424479 7.674136 5.972503 29 C 6.587458 6.981244 8.277661 6.710270 5.511262 30 C 7.538428 7.938887 9.403978 7.727843 6.302862 31 C 8.919134 9.262546 10.705725 9.041845 7.719960 32 H 1.093361 2.820313 2.635206 2.149332 2.110265 33 H 2.842340 1.091642 3.462461 4.184321 2.624636 34 H 2.746493 1.088993 2.863164 4.224694 3.072738 35 H 2.167598 4.191682 3.541383 1.090545 2.755717 36 H 2.171107 4.245502 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018011 1.092473 2.726280 38 H 3.224505 2.424309 2.713554 3.780875 3.754876 39 H 3.755013 3.880093 2.130443 3.634391 4.939093 40 H 5.160538 5.068031 3.424298 5.641055 6.474511 41 H 5.625933 5.705827 3.422496 5.392492 7.024425 42 H 4.988066 2.864141 3.752877 6.272105 5.569389 43 H 4.950296 5.421930 7.181665 5.813776 3.495943 44 H 6.467502 4.458298 4.880764 7.254572 7.021119 45 H 6.338533 6.921010 8.607430 6.861665 4.845925 46 H 4.583193 5.063710 6.148128 4.728039 3.726657 47 H 8.289264 8.742820 10.415725 8.629961 6.866038 48 H 7.054660 7.380801 8.513489 7.064875 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796806 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512653 4.146236 6.839436 4.231979 4.779323 22 C 6.655689 7.280750 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900716 7.769911 1.475711 9.254222 9.142747 25 C 4.684838 4.171931 7.311823 5.296250 4.834818 26 C 9.124257 9.134438 2.510007 10.489525 10.501683 27 C 8.074007 7.529423 2.484058 9.380447 8.907527 28 C 10.313598 10.123238 3.780474 11.671550 11.503339 29 C 9.392825 8.694981 3.763681 10.681040 10.061427 30 C 10.435248 9.928392 4.269683 11.759944 11.305607 31 C 11.782999 11.147777 5.704833 13.092673 12.514524 32 H 2.751530 3.851431 4.310060 3.981739 4.821674 33 H 4.138267 4.472272 3.620150 5.461273 5.724224 34 H 2.923646 4.159909 4.699422 4.202534 5.157455 35 H 4.563975 3.834165 4.110209 5.585838 4.990191 36 H 3.375090 3.006858 5.356556 4.162108 3.855533 37 H 4.556879 4.632074 4.321610 5.525396 5.585770 38 H 3.997450 2.872093 4.913239 5.045402 4.186475 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413924 4.632956 7.091060 4.060334 5.146411 43 H 7.572994 8.317813 2.212378 8.918184 9.575194 44 H 5.569307 4.710956 8.037649 6.064282 5.265042 45 H 9.262114 9.535480 2.740316 10.628004 10.875578 46 H 7.297129 6.558672 2.673345 8.561398 7.928414 47 H 11.252915 11.158219 4.654764 12.618526 12.536039 48 H 9.718195 8.765723 4.630847 10.952556 10.099848 21 22 23 24 25 21 C 0.000000 22 C 6.888180 0.000000 23 C 4.793347 8.844421 0.000000 24 C 7.843511 2.537865 9.783526 0.000000 25 C 2.091330 7.716176 5.337614 8.016044 0.000000 26 C 8.969188 3.031487 11.090752 1.400543 9.219300 27 C 7.912538 3.763501 9.721801 1.400290 7.723278 28 C 9.999745 4.411581 12.189335 2.421708 10.038424 29 C 9.060408 4.946480 10.952170 2.422041 8.678638 30 C 10.041775 5.207873 12.127885 2.794156 9.794208 31 C 11.273825 6.619065 13.399588 4.229328 10.874862 32 H 4.832755 4.221059 4.846779 5.693994 5.970480 33 H 3.238880 3.841711 6.110482 4.618076 3.884569 34 H 2.644493 4.519779 5.146219 5.958077 4.136263 35 H 6.343521 4.880742 5.735019 4.918793 6.513622 36 H 6.019827 5.791756 4.337333 6.413447 6.495765 37 H 6.910560 4.656949 5.955582 5.393414 7.551922 38 H 3.704529 5.656306 5.087189 5.589037 3.184290 39 H 4.595378 7.261737 3.369126 7.389942 4.182187 40 H 4.722688 8.516352 2.161401 9.973855 6.027015 41 H 5.583580 9.420756 2.144272 9.812068 5.308382 42 H 1.080324 6.936061 4.875478 8.214233 3.150689 43 H 7.627214 1.079887 9.814686 2.942656 8.520771 44 H 3.135597 8.553177 5.900962 8.606008 1.080414 45 H 9.184768 2.744468 11.344376 2.162216 9.659648 46 H 7.222767 4.025600 8.807577 2.146608 6.914341 47 H 10.899853 5.074690 13.184825 3.404349 11.000948 48 H 9.327831 5.884776 11.093445 3.405004 8.708149 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788427 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453949 2.454116 1.435173 32 H 6.803789 6.149482 8.073730 7.527951 8.391101 33 H 5.758110 4.829227 6.832878 6.067879 6.966369 34 H 7.024198 6.363459 8.231539 7.673590 8.518277 35 H 6.212591 4.762603 7.163999 5.943183 7.049096 36 H 7.669883 6.423322 8.739008 7.662028 8.736738 37 H 6.492423 5.654735 7.606893 6.901360 7.786399 38 H 6.948507 5.178360 7.790292 6.254791 7.490001 39 H 8.782982 6.971429 9.664026 8.044318 9.336823 40 H 11.151139 10.207652 12.381898 11.535505 12.558993 41 H 11.193816 9.449394 12.122706 10.524665 11.819553 42 H 9.271574 8.449247 10.384304 9.654718 10.559017 43 H 2.929373 4.299339 4.257791 5.300023 5.282805 44 H 9.813027 8.162694 10.524875 8.998962 10.153788 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408262 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280790 3.311161 0.000000 34 H 9.882603 2.593372 1.778221 0.000000 35 H 8.298438 3.058451 4.284259 4.731336 0.000000 36 H 10.024451 2.492503 4.744049 4.530418 1.775871 37 H 9.105287 2.474290 4.898212 4.856636 1.774414 38 H 8.657057 4.034873 2.572957 3.479159 3.481828 39 H 10.487233 4.307478 4.508501 4.617096 3.520618 40 H 13.918438 4.511661 6.141409 4.677967 6.461233 41 H 12.964906 5.797741 6.571334 6.157226 5.546268 42 H 11.839297 4.756535 3.631927 2.540549 6.742441 43 H 6.622703 5.156362 4.672018 5.294007 5.938847 44 H 11.139281 6.907511 4.774856 5.187931 7.120444 45 H 4.583610 6.828098 6.012561 7.076964 6.644820 46 H 4.597284 5.590112 4.284350 5.828539 3.961125 47 H 2.675855 8.947508 7.747349 9.089494 8.164046 48 H 2.675816 8.060165 6.518719 8.176677 6.188513 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980328 4.815875 0.000000 39 H 3.153445 4.692162 2.393188 0.000000 40 H 4.969716 6.178751 6.022916 4.948357 0.000000 41 H 4.520747 6.287334 4.733352 2.493877 4.298097 42 H 6.245867 7.042957 4.521945 5.253621 4.319434 43 H 6.830316 5.623547 6.644788 8.319549 9.356136 44 H 7.183511 8.308046 3.708115 4.556713 6.825983 45 H 7.949716 6.655050 7.500337 9.294673 11.201847 46 H 5.631975 5.100431 4.219873 5.944612 9.440912 47 H 9.706882 8.492801 8.836520 10.724846 13.291609 48 H 7.932514 7.349115 6.310277 8.009599 11.864307 41 42 43 44 45 41 H 0.000000 42 H 6.041408 0.000000 43 H 10.463955 7.607135 0.000000 44 H 5.538919 4.166622 9.360758 0.000000 45 H 11.637316 9.365264 2.295148 10.335109 0.000000 46 H 8.426297 7.828730 4.766043 7.323663 4.294959 47 H 13.175708 11.237809 4.714507 11.497665 2.454780 48 H 10.460239 10.015698 6.315956 8.905271 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627139 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8979775187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8558616647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2995 303. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003598 -0.000002234 2 9 0.000000417 -0.000002313 -0.000000328 3 9 -0.000000268 0.000001994 0.000000487 4 8 -0.000000263 0.000001586 0.000000671 5 7 0.000000310 -0.000000865 0.000003254 6 7 -0.000000167 -0.000000467 -0.000001702 7 7 -0.000000002 0.000000685 0.000004304 8 7 0.000000315 -0.000000723 0.000005867 9 7 -0.000000301 0.000001938 -0.000000637 10 6 0.000000016 0.000000289 0.000000124 11 6 0.000000099 -0.000000666 -0.000001863 12 6 0.000000260 -0.000001283 0.000001727 13 6 -0.000000036 0.000000608 0.000000304 14 6 -0.000000342 0.000001280 -0.000003053 15 6 0.000000192 -0.000000969 -0.000001908 16 6 0.000000009 -0.000000614 -0.000000150 17 6 -0.000000439 0.000002376 0.000000513 18 6 0.000000299 -0.000001620 -0.000001764 19 6 0.000000082 -0.000000145 0.000000092 20 6 -0.000000482 0.000002875 0.000000676 21 6 0.000000258 -0.000001632 0.000004277 22 6 0.000000468 -0.000003173 -0.000002133 23 6 -0.000000378 0.000001627 0.000000382 24 6 0.000000154 -0.000000828 -0.000001507 25 6 0.000000040 0.000000491 0.000005364 26 6 0.000000310 -0.000001813 -0.000001970 27 6 -0.000000155 0.000000969 -0.000000972 28 6 0.000000229 -0.000001090 -0.000001833 29 6 -0.000000296 0.000001663 -0.000000605 30 6 -0.000000123 0.000000621 -0.000001105 31 6 -0.000000422 0.000001303 -0.000000648 32 1 0.000000134 -0.000001394 -0.000002210 33 1 0.000000252 -0.000001435 0.000001625 34 1 0.000000515 -0.000002509 0.000001071 35 1 -0.000000438 0.000002186 -0.000002770 36 1 -0.000000379 0.000001768 -0.000003071 37 1 -0.000000224 0.000000727 -0.000004478 38 1 -0.000000297 0.000001775 0.000001916 39 1 -0.000000632 0.000003385 0.000000784 40 1 0.000000195 -0.000001168 -0.000000174 41 1 -0.000000714 0.000004242 0.000000940 42 1 0.000000615 -0.000002907 0.000003771 43 1 0.000000745 -0.000004437 -0.000002348 44 1 -0.000000169 0.000001642 0.000006622 45 1 0.000000499 -0.000003091 -0.000002674 46 1 -0.000000272 0.000001658 -0.000000473 47 1 0.000000265 -0.000001857 -0.000002148 48 1 -0.000000531 0.000002909 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000062 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= 1.46D-11 DEPred=-3.07D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00260 0.00334 0.00367 0.00587 Eigenvalues --- 0.00622 0.00916 0.01226 0.01477 0.01509 Eigenvalues --- 0.01698 0.01863 0.01918 0.02081 0.02101 Eigenvalues --- 0.02142 0.02157 0.02166 0.02195 0.02207 Eigenvalues --- 0.02210 0.02213 0.02222 0.02247 0.02260 Eigenvalues --- 0.02274 0.02287 0.02318 0.02326 0.02458 Eigenvalues --- 0.02514 0.02525 0.02719 0.03494 0.03885 Eigenvalues --- 0.04967 0.05188 0.05306 0.05558 0.05612 Eigenvalues --- 0.05685 0.06024 0.06475 0.06559 0.06945 Eigenvalues --- 0.07639 0.08256 0.08354 0.09289 0.12351 Eigenvalues --- 0.14682 0.15169 0.15449 0.15781 0.15981 Eigenvalues --- 0.15994 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16032 0.16079 0.16149 0.16405 0.17027 Eigenvalues --- 0.17519 0.19411 0.20800 0.21945 0.22169 Eigenvalues --- 0.22784 0.23138 0.23289 0.23886 0.24079 Eigenvalues --- 0.24220 0.24701 0.24851 0.25019 0.25204 Eigenvalues --- 0.25361 0.25861 0.25930 0.26593 0.27216 Eigenvalues --- 0.28239 0.28923 0.29844 0.30804 0.31973 Eigenvalues --- 0.32489 0.32731 0.33655 0.34510 0.34517 Eigenvalues --- 0.34541 0.34607 0.34713 0.34878 0.35068 Eigenvalues --- 0.35439 0.35490 0.35553 0.35590 0.35643 Eigenvalues --- 0.35727 0.35801 0.36047 0.36084 0.36175 Eigenvalues --- 0.36386 0.40323 0.41414 0.41829 0.42612 Eigenvalues --- 0.43101 0.43566 0.44153 0.45886 0.46235 Eigenvalues --- 0.46556 0.46829 0.47516 0.47769 0.47881 Eigenvalues --- 0.47988 0.49173 0.49684 0.49999 0.52007 Eigenvalues --- 0.52379 0.53554 0.55131 0.56405 0.61364 Eigenvalues --- 0.64227 0.65275 1.29009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.96701337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78105633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64438 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94514 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13888 -0.00000 0.00000 -0.00001 -0.00001 3.13886 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84333 -0.00000 0.00000 -0.00001 -0.00001 -2.84334 D6 -0.75757 -0.00000 0.00000 -0.00001 -0.00001 -0.75758 D7 1.35557 0.00000 0.00000 -0.00001 -0.00001 1.35556 D8 3.03746 -0.00000 0.00000 -0.00001 -0.00001 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02788 D11 1.05851 0.00000 0.00000 0.00000 0.00000 1.05852 D12 3.12159 -0.00000 0.00000 0.00000 0.00000 3.12159 D13 1.97349 0.00000 0.00000 0.00000 0.00000 1.97349 D14 -2.22329 0.00000 0.00000 -0.00000 -0.00000 -2.22329 D15 -0.16021 -0.00000 0.00000 -0.00000 -0.00000 -0.16021 D16 -0.01597 0.00000 0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 0.00000 0.00000 -0.00000 -0.00000 3.13219 D18 -3.02905 0.00000 0.00000 0.00000 0.00000 -3.02905 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00638 0.00000 0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13792 0.00000 0.00000 0.00001 0.00001 -3.13791 D22 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D25 3.13555 0.00000 0.00000 0.00000 0.00000 3.13555 D26 0.01435 0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00843 -0.00000 0.00000 -0.00001 -0.00001 -0.00843 D29 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D30 -0.92145 0.00000 0.00000 -0.00000 -0.00000 -0.92145 D31 1.25030 0.00000 0.00000 -0.00000 -0.00000 1.25030 D32 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D33 -2.99227 0.00000 0.00000 0.00000 0.00000 -2.99227 D34 -0.82052 0.00000 0.00000 -0.00000 -0.00000 -0.82052 D35 1.22513 0.00000 0.00000 0.00000 0.00000 1.22513 D36 1.17458 -0.00000 0.00000 -0.00000 -0.00000 1.17458 D37 -2.93685 -0.00000 0.00000 -0.00001 -0.00001 -2.93685 D38 -0.89120 -0.00000 0.00000 -0.00000 -0.00000 -0.89121 D39 1.23003 0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 0.00000 0.00000 0.00001 0.00001 -0.85412 D41 -2.96133 0.00000 0.00000 0.00001 0.00001 -2.96133 D42 -2.99835 0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 0.00000 0.00000 0.00001 0.00001 1.20069 D44 -0.90652 0.00000 0.00000 0.00000 0.00000 -0.90652 D45 -0.88812 -0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 0.00001 0.00001 -2.97227 D47 1.20370 -0.00000 0.00000 0.00000 0.00000 1.20371 D48 -3.07179 -0.00000 0.00000 0.00000 0.00000 -3.07179 D49 0.06329 -0.00000 0.00000 0.00001 0.00001 0.06330 D50 1.14850 0.00000 0.00000 0.00001 0.00001 1.14851 D51 -1.99960 0.00000 0.00000 0.00002 0.00002 -1.99958 D52 -0.97020 -0.00000 0.00000 0.00001 0.00001 -0.97019 D53 2.16488 0.00000 0.00000 0.00002 0.00002 2.16490 D54 1.11856 0.00000 0.00000 -0.00001 -0.00001 1.11856 D55 -0.98383 0.00000 0.00000 -0.00001 -0.00001 -0.98384 D56 -3.07148 0.00000 0.00000 -0.00001 -0.00001 -3.07149 D57 -1.07260 -0.00000 0.00000 -0.00001 -0.00001 -1.07261 D58 3.10819 -0.00000 0.00000 -0.00001 -0.00001 3.10818 D59 1.02054 -0.00000 0.00000 -0.00001 -0.00001 1.02053 D60 -3.12418 -0.00000 0.00000 -0.00001 -0.00001 -3.12418 D61 1.05661 -0.00000 0.00000 -0.00001 -0.00001 1.05661 D62 -1.03104 -0.00000 0.00000 -0.00001 -0.00001 -1.03104 D63 1.92993 0.00000 0.00000 -0.00001 -0.00001 1.92991 D64 -1.22241 0.00000 0.00000 -0.00003 -0.00003 -1.22244 D65 -2.17096 -0.00000 0.00000 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3.13450 D84 -0.00673 -0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12336 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13046 D88 0.00410 -0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92630 0.00000 0.00000 0.00002 0.00002 -2.92628 D90 0.21692 0.00000 0.00000 0.00002 0.00002 0.21694 D91 0.22994 0.00000 0.00000 0.00002 0.00002 0.22996 D92 -2.91003 0.00000 0.00000 0.00002 0.00002 -2.91001 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02398 -0.00000 0.00000 0.00000 0.00000 0.02398 D103 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.488869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700829 2.596254 2 9 0 -3.549681 -1.000768 1.766261 3 9 0 -6.991778 -0.957119 -1.399322 4 8 0 -0.814828 0.236819 -1.265370 5 7 0 -2.119615 2.019200 0.700807 6 7 0 1.555888 -1.052517 0.249813 7 7 0 -1.849223 2.725855 -0.421429 8 7 0 -3.659225 3.572162 0.623397 9 7 0 8.633543 0.989574 -1.670700 10 6 0 -1.514230 -0.222223 -0.134395 11 6 0 -0.878651 -1.580632 0.289009 12 6 0 -1.367579 0.817624 1.004295 13 6 0 -2.998776 -0.433031 -0.467702 14 6 0 -0.818982 -2.561743 -0.886285 15 6 0 0.489612 -1.408090 0.897896 16 6 0 -3.943032 -0.806608 0.487170 17 6 0 -3.470913 -0.247075 -1.766975 18 6 0 2.659182 -0.984077 1.074747 19 6 0 -5.286092 -0.989023 0.207873 20 6 0 -4.810040 -0.419451 -2.100346 21 6 0 -3.204286 2.529777 1.300512 22 6 0 2.417779 -1.300037 2.383191 23 6 0 -5.695321 -0.787524 -1.100876 24 6 0 3.954268 -0.573958 0.498312 25 6 0 -2.799592 3.644638 -0.421978 26 6 0 5.152431 -0.726626 1.207269 27 6 0 3.990806 -0.017089 -0.785967 28 6 0 6.357920 -0.324120 0.655501 29 6 0 5.190887 0.386918 -1.349328 30 6 0 6.380059 0.235759 -0.627388 31 6 0 7.626301 0.652363 -1.204485 32 1 0 -1.530041 -1.997422 1.061936 33 1 0 -0.313486 1.081817 1.108086 34 1 0 -1.735792 0.429444 1.952789 35 1 0 -0.160506 -2.178843 -1.666724 36 1 0 -1.815188 -2.714657 -1.308048 37 1 0 -0.436327 -3.526898 -0.546361 38 1 0 -1.013005 1.183563 -1.365864 39 1 0 -2.758174 0.034150 -2.532319 40 1 0 -5.982965 -1.275895 0.984888 41 1 0 -5.163913 -0.272660 -3.113443 42 1 0 -3.613708 2.120674 2.212711 43 1 0 3.102709 -1.306834 3.218045 44 1 0 -2.867140 4.390586 -1.200626 45 1 0 5.152883 -1.174140 2.194863 46 1 0 3.064570 0.097168 -1.336342 47 1 0 7.280878 -0.447123 1.210471 48 1 0 5.210592 0.819735 -2.343048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599713 4.266360 6.292706 0.000000 5 N 5.073756 3.507206 6.083338 2.957229 0.000000 6 N 2.560109 5.326268 8.705823 3.094909 4.811254 7 N 5.960507 4.643842 6.400503 2.824449 1.353472 8 N 7.159332 4.714852 5.975926 4.773106 2.188168 9 N 9.347973 12.814254 15.748458 9.486973 11.059592 10 C 3.851004 2.891658 5.669537 1.406764 2.467394 11 C 2.834448 3.106914 6.372563 2.392341 3.829930 12 C 3.663049 2.940869 6.368572 2.407124 1.449637 13 C 5.014875 2.369897 4.133600 2.419629 2.855132 14 C 3.920858 4.114530 6.398550 2.824124 5.019517 15 C 1.745012 4.151609 7.839119 3.014467 4.311986 16 C 5.234328 1.352219 3.588365 3.734407 3.369820 17 C 6.251433 3.613587 3.610516 2.746006 3.612749 18 C 2.534319 6.247275 9.963071 4.362967 5.656536 19 C 6.542718 2.333202 2.343813 4.864703 4.395335 20 C 7.400203 4.108172 2.353828 4.133956 4.586051 21 C 5.943009 3.577845 5.813145 4.189381 1.340465 22 C 1.715535 6.006725 10.147156 5.111132 5.868193 23 C 7.497849 3.587439 1.341132 4.989544 4.889728 24 C 3.981577 7.622278 11.115924 5.149001 6.607384 25 C 7.097783 5.189492 6.301254 4.032844 2.089274 26 C 4.705539 8.724355 12.422933 6.530723 7.789654 27 C 4.968970 8.021249 11.039793 4.836157 6.610160 28 C 6.079532 9.992608 13.521740 7.446658 8.795556 29 C 6.287218 9.382436 12.256683 6.008177 7.766005 30 C 6.759386 10.288746 13.447114 7.223117 8.785739 31 C 8.190409 11.681642 14.707707 8.451571 10.024034 32 H 2.775228 2.359733 6.080345 3.304499 4.075692 33 H 3.334277 3.904269 7.419161 2.568786 2.075251 34 H 3.346337 2.317433 6.386282 3.352883 2.059637 35 H 4.388058 4.965859 6.944811 2.534688 5.202584 36 H 4.787530 3.923934 5.467574 3.116689 5.151464 37 H 3.827513 4.628447 7.092619 3.850429 5.928583 38 H 5.212834 4.584347 6.350541 0.972470 2.488776 39 H 6.458619 4.491695 4.493296 2.328696 3.847244 40 H 6.949120 2.570430 2.608405 5.836232 5.085649 41 H 8.353031 5.191087 2.597650 4.752839 5.391556 42 H 5.823220 3.153857 5.825028 4.845584 2.128019 43 H 2.452408 6.815838 11.105902 6.150689 6.683686 44 H 8.043775 6.191525 6.756483 4.633569 3.130130 45 H 4.439171 8.714837 12.667204 7.041135 8.082007 46 H 4.898324 7.387823 10.111658 3.882560 5.892365 47 H 6.780113 10.858933 14.518259 8.493410 9.731997 48 H 7.108278 9.845965 12.367121 6.148729 8.027185 6 7 8 9 10 6 N 0.000000 7 N 5.130443 0.000000 8 N 6.980302 2.254773 0.000000 9 N 7.612602 10.698773 12.768899 0.000000 10 C 3.203534 2.980902 4.424094 10.334697 0.000000 11 C 2.491470 4.471305 5.864699 10.046306 1.558367 12 C 3.551525 2.430230 3.603360 10.354110 1.549001 13 C 4.652264 3.361871 4.203363 11.780571 1.536038 14 C 3.034549 5.407050 6.926103 10.128049 2.553833 15 C 1.297454 4.929530 6.487766 8.869616 2.547015 16 C 5.509531 4.205697 4.390072 12.886152 2.574282 17 C 5.475847 3.643993 4.509535 12.167844 2.548440 18 C 1.379296 6.027259 7.802903 6.864821 4.411327 19 C 6.842404 5.099844 4.860428 14.184503 3.864205 20 C 6.815354 4.634452 4.967507 13.524047 3.842685 21 C 6.049468 2.199937 1.323639 12.301809 3.533943 22 C 2.314179 6.502385 7.985309 7.766085 4.791724 23 C 7.380692 5.253375 5.111327 14.449883 4.328415 24 C 2.458251 6.739080 8.670134 5.389328 5.516204 25 C 6.440868 1.321879 1.355371 11.803612 4.085031 26 C 3.736047 7.974675 9.821698 4.831790 6.819006 27 C 2.841439 6.462397 8.566913 4.832301 5.547255 28 C 4.873875 8.821527 10.748267 3.509339 7.912336 29 C 4.224031 7.476281 9.610510 3.509751 6.841469 30 C 5.069690 8.600237 10.652852 2.595174 7.922915 31 C 6.470820 9.731295 11.799554 1.160001 9.244420 32 H 3.327964 4.961007 5.978796 10.940196 2.140745 33 H 2.964216 2.720435 4.198894 9.369071 2.164732 34 H 3.991427 3.305039 3.917085 10.998478 2.197748 35 H 2.808511 5.334659 7.110537 9.347415 2.830011 36 H 4.068635 5.512388 6.830449 11.091835 2.771329 37 H 3.274962 6.411615 7.883657 10.194371 3.500352 38 H 3.769573 1.992457 4.082284 9.653312 1.934936 39 H 5.247117 3.539396 4.825760 11.464137 2.713515 40 H 7.577898 5.922799 5.388330 15.027535 4.725740 41 H 7.554826 5.217777 5.568726 13.929986 4.711418 42 H 6.375487 3.227746 2.152861 12.897884 3.925033 43 H 3.356744 7.350509 8.732728 7.730682 5.807870 44 H 7.162006 2.101103 2.150413 12.002232 4.923944 45 H 4.091012 8.431158 10.131640 5.633758 7.126147 46 H 2.472607 5.647338 7.818285 5.649924 4.744691 47 H 5.836512 9.802532 11.669839 3.492126 8.900177 48 H 4.856451 7.560880 9.749323 3.492490 7.154512 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526763 2.528185 0.000000 14 C 1.532141 3.910930 3.075408 0.000000 15 C 1.507534 2.900738 3.870976 2.495323 0.000000 16 C 3.166830 3.088447 1.393901 3.837521 4.492083 17 C 3.567250 3.638342 1.394849 3.628504 4.912764 18 C 3.672809 4.412017 5.890271 4.293285 2.217678 19 C 4.447710 4.387825 2.448947 4.860628 5.831853 20 C 4.744805 4.797883 2.438521 4.689552 6.168725 21 C 4.829822 2.528380 3.456450 6.032855 5.414220 22 C 3.915455 4.551349 6.182100 4.770535 2.436310 23 C 5.075541 5.073224 2.792477 5.193514 6.529441 24 C 4.941084 5.524000 7.021244 5.352786 3.585984 25 C 5.612394 3.475187 4.082787 6.531276 6.171790 26 C 6.160071 6.703464 8.326698 6.588505 4.722497 27 C 5.226074 5.710873 7.009177 5.442370 4.126576 28 C 7.353986 7.817197 9.424501 7.674111 5.972502 29 C 6.587465 6.981298 8.277691 6.710256 5.511266 30 C 7.538430 7.938945 9.404006 7.727822 6.302864 31 C 8.919137 9.262608 10.705755 9.041822 7.719961 32 H 1.093361 2.820319 2.635203 2.149332 2.110266 33 H 2.842347 1.091642 3.462464 4.184325 2.624649 34 H 2.746499 1.088993 2.863174 4.224698 3.072743 35 H 2.167598 4.191680 3.541368 1.090545 2.755720 36 H 2.171107 4.245503 2.704234 1.092562 3.447522 37 H 2.163665 4.706021 4.018003 1.092473 2.726278 38 H 3.224505 2.424312 2.713551 3.780868 3.754881 39 H 3.754999 3.880106 2.130444 3.634358 4.939083 40 H 5.160536 5.068036 3.424298 5.641047 6.474512 41 H 5.625917 5.705842 3.422496 5.392454 7.024413 42 H 4.988069 2.864141 3.752887 6.272105 5.569393 43 H 4.950297 5.421945 7.181670 5.813775 3.495943 44 H 6.467500 4.458298 4.880757 7.254560 7.021127 45 H 6.338526 6.921054 8.607441 6.861638 4.845921 46 H 4.583206 5.063752 6.148156 4.728037 3.726664 47 H 8.289261 8.742877 10.415745 8.629932 6.866036 48 H 7.054670 7.380856 8.513523 7.064865 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630684 6.796809 0.000000 19 C 1.383869 2.783054 7.992426 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512654 4.146260 6.839473 4.231989 4.779354 22 C 6.655696 7.280749 1.367527 8.011140 8.550959 23 C 2.364904 2.384065 8.635374 1.385964 1.384970 24 C 7.900734 7.769922 1.475711 9.254237 9.142756 25 C 4.684827 4.171944 7.311868 5.296245 4.834836 26 C 9.124274 9.134449 2.510007 10.489538 10.501690 27 C 8.074032 7.529443 2.484059 9.380470 8.907545 28 C 10.313619 10.123255 3.780473 11.671568 11.503352 29 C 9.392854 8.695007 3.763682 10.681066 10.061451 30 C 10.435275 9.928415 4.269683 11.759967 11.305627 31 C 11.783029 11.147804 5.704832 13.092701 12.514548 32 H 2.751530 3.851420 4.310060 3.981735 4.821660 33 H 4.138272 4.472279 3.620191 5.461280 5.724232 34 H 2.923657 4.159924 4.699445 4.202548 5.157472 35 H 4.563966 3.834132 4.110203 5.585823 4.990155 36 H 3.375082 3.006826 5.356547 4.162092 3.855495 37 H 4.556878 4.632046 4.321586 5.525387 5.585737 38 H 3.997446 2.872094 4.913268 5.045399 4.186477 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647539 1.082441 3.409973 41 H 3.839279 2.163302 8.902126 3.399889 1.083115 42 H 3.413931 4.632982 7.091091 4.060352 5.146446 43 H 7.573002 8.317813 2.212377 8.918190 9.575193 44 H 5.569293 4.710965 8.037696 6.064272 5.265055 45 H 9.262125 9.535484 2.740315 10.628010 10.875578 46 H 7.297157 6.558695 2.673347 8.561424 7.928435 47 H 11.252935 11.158235 4.654763 12.618542 12.536050 48 H 9.718228 8.765755 4.630848 10.952588 10.099878 21 22 23 24 25 21 C 0.000000 22 C 6.888199 0.000000 23 C 4.793371 8.844421 0.000000 24 C 7.843570 2.537865 9.783537 0.000000 25 C 2.091331 7.716201 5.337622 8.016116 0.000000 26 C 8.969257 3.031487 11.090760 1.400543 9.219385 27 C 7.912602 3.763500 9.721821 1.400290 7.723357 28 C 9.999828 4.411580 12.189349 2.421708 10.038528 29 C 9.060487 4.946478 10.952195 2.422041 8.678737 30 C 10.041861 5.207871 12.127906 2.794155 9.794317 31 C 11.273922 6.619062 13.399613 4.229327 10.874984 32 H 4.832758 4.221060 4.846769 5.693994 5.970478 33 H 3.238880 3.841735 6.110491 4.618131 3.884569 34 H 2.644493 4.519790 5.146237 5.958112 4.136262 35 H 6.343515 4.880745 5.734992 4.918781 6.513609 36 H 6.019823 5.791753 4.337303 6.413435 6.495753 37 H 6.910561 4.656942 5.955558 5.393378 7.551915 38 H 3.704533 5.656320 5.087189 5.589082 3.184291 39 H 4.595407 7.261734 3.369126 7.389953 4.182210 40 H 4.722692 8.516357 2.161401 9.973870 6.027004 41 H 5.583618 9.420750 2.144272 9.812073 5.308410 42 H 1.080324 6.936076 4.875509 8.214284 3.150689 43 H 7.627234 1.079887 9.814688 2.942653 8.520798 44 H 3.135597 8.553205 5.900964 8.606085 1.080414 45 H 9.184832 2.744469 11.344377 2.162216 9.659728 46 H 7.222821 4.025599 8.807600 2.146609 6.914406 47 H 10.899940 5.074689 13.184837 3.404348 11.001058 48 H 9.327912 5.884774 11.093476 3.405004 8.708251 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803784 6.149489 8.073727 7.527957 8.391102 33 H 5.758172 4.829282 6.832946 6.067939 6.966436 34 H 7.024237 6.363497 8.231584 7.673634 8.518325 35 H 6.212574 4.762594 7.163980 5.943170 7.049079 36 H 7.669863 6.423317 8.738986 7.662020 8.736722 37 H 6.492377 5.654704 7.606843 6.901322 7.786352 38 H 6.948556 5.178414 7.790350 6.254853 7.490064 39 H 8.782993 6.971449 9.664043 8.044345 9.336847 40 H 11.151152 10.207675 12.381915 11.535531 12.559016 41 H 11.193819 9.449409 12.122715 10.524686 11.819570 42 H 9.271635 8.449304 10.384377 9.654787 10.559093 43 H 2.929372 4.299334 4.257788 5.300017 5.282800 44 H 9.813121 8.162780 10.524990 8.999071 10.153910 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392309 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147708 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280859 3.311170 0.000000 34 H 9.882654 2.593382 1.778220 0.000000 35 H 8.298419 3.058451 4.284259 4.731337 0.000000 36 H 10.024433 2.492501 4.744052 4.530423 1.775870 37 H 9.105236 2.474293 4.898218 4.856644 1.774414 38 H 8.657126 4.034873 2.572957 3.479163 3.481816 39 H 10.487261 4.307466 4.508509 4.617111 3.520578 40 H 13.918465 4.511659 6.141415 4.677980 6.461222 41 H 12.964928 5.797725 6.571344 6.157245 5.546224 42 H 11.839382 4.756539 3.631926 2.540549 6.742437 43 H 6.622697 5.156364 4.672041 5.294017 5.938850 44 H 11.139418 6.907508 4.774857 5.187931 7.120429 45 H 4.583609 6.828088 6.012621 7.076999 6.644801 46 H 4.597284 5.590125 4.284393 5.828573 3.961123 47 H 2.675855 8.947501 7.747419 9.089540 8.164025 48 H 2.675816 8.060175 6.518776 8.176722 6.188503 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815868 0.000000 39 H 3.153411 4.692128 2.393195 0.000000 40 H 4.969704 6.178748 6.022912 4.948357 0.000000 41 H 4.520703 6.287292 4.733355 2.493876 4.298097 42 H 6.245866 7.042960 4.521950 5.253649 4.319445 43 H 6.830314 5.623541 6.644802 8.319547 9.356143 44 H 7.183496 8.308036 3.708116 4.556733 6.825968 45 H 7.949691 6.655002 7.500380 9.294677 11.201852 46 H 5.631979 5.100412 4.219922 5.944635 9.440938 47 H 9.706856 8.492746 8.836579 10.724862 13.291624 48 H 7.932510 7.349081 6.310342 8.009631 11.864339 41 42 43 44 45 41 H 0.000000 42 H 6.041448 0.000000 43 H 10.463952 7.607151 0.000000 44 H 5.538943 4.166622 9.360788 0.000000 45 H 11.637312 9.365320 2.295152 10.335197 0.000000 46 H 8.426315 7.828777 4.766038 7.323732 4.294960 47 H 13.175715 11.237885 4.714505 11.497786 2.454780 48 H 10.460267 10.015770 6.315950 8.905384 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833806 0.0627134 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8954193699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8533035569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3593 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3121 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003301 -0.000002476 2 9 0.000000337 -0.000002164 -0.000000688 3 9 -0.000000511 0.000002101 0.000000491 4 8 -0.000000287 0.000001894 0.000000566 5 7 0.000000331 -0.000001070 0.000003043 6 7 0.000000307 -0.000000066 -0.000001491 7 7 -0.000000430 0.000000138 0.000004124 8 7 -0.000000224 -0.000000594 0.000005165 9 7 -0.000000369 0.000002022 -0.000000556 10 6 -0.000000243 -0.000000005 0.000000288 11 6 -0.000000054 0.000000174 -0.000001408 12 6 0.000000193 -0.000001361 0.000001174 13 6 -0.000000311 0.000000779 0.000000007 14 6 -0.000000103 0.000000894 -0.000003182 15 6 0.000000212 -0.000002033 -0.000001882 16 6 0.000000341 -0.000000472 0.000000298 17 6 -0.000000213 0.000002465 0.000001028 18 6 0.000000054 -0.000001454 -0.000002013 19 6 0.000000134 -0.000000185 0.000000180 20 6 -0.000000503 0.000002974 0.000000633 21 6 0.000000911 -0.000001826 0.000004251 22 6 0.000000653 -0.000003469 -0.000002258 23 6 -0.000000218 0.000001519 0.000000256 24 6 -0.000000052 -0.000000689 -0.000001664 25 6 0.000000235 0.000000995 0.000006217 26 6 0.000000265 -0.000001744 -0.000002125 27 6 -0.000000254 0.000000700 -0.000000598 28 6 0.000000118 -0.000001081 -0.000001565 29 6 -0.000000419 0.000001568 -0.000000693 30 6 -0.000000108 0.000000609 -0.000000952 31 6 -0.000000012 0.000001378 -0.000000974 32 1 0.000000403 -0.000001333 -0.000002192 33 1 0.000000335 -0.000001669 0.000001663 34 1 0.000000429 -0.000002744 0.000001097 35 1 -0.000000453 0.000002147 -0.000002700 36 1 -0.000000352 0.000001738 -0.000003046 37 1 -0.000000234 0.000000645 -0.000004419 38 1 -0.000000279 0.000001876 0.000001926 39 1 -0.000000510 0.000003441 0.000000825 40 1 0.000000143 -0.000001180 -0.000000183 41 1 -0.000000757 0.000004266 0.000000973 42 1 0.000000540 -0.000002844 0.000003878 43 1 0.000000671 -0.000004357 -0.000002287 44 1 -0.000000097 0.000001636 0.000006638 45 1 0.000000483 -0.000003075 -0.000002627 46 1 -0.000000309 0.000001621 -0.000000464 47 1 0.000000261 -0.000001819 -0.000002237 48 1 -0.000000489 0.000002955 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000806 RMS 0.000000172 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 78 DE= 5.91D-12 DEPred=-1.49D-11 R=-3.97D-01 Trust test=-3.97D-01 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00193 0.00312 0.00351 0.00562 0.00592 Eigenvalues --- 0.00612 0.00915 0.01204 0.01470 0.01651 Eigenvalues --- 0.01734 0.01864 0.01978 0.02092 0.02101 Eigenvalues --- 0.02146 0.02160 0.02167 0.02196 0.02207 Eigenvalues --- 0.02213 0.02215 0.02245 0.02249 0.02271 Eigenvalues --- 0.02277 0.02290 0.02319 0.02332 0.02468 Eigenvalues --- 0.02515 0.02693 0.02939 0.03494 0.03888 Eigenvalues --- 0.04992 0.05167 0.05319 0.05541 0.05613 Eigenvalues --- 0.05686 0.06034 0.06521 0.06634 0.06859 Eigenvalues --- 0.07813 0.08364 0.08551 0.09321 0.12366 Eigenvalues --- 0.14628 0.15074 0.15416 0.15851 0.15972 Eigenvalues --- 0.15995 0.16001 0.16004 0.16006 0.16018 Eigenvalues --- 0.16035 0.16068 0.16149 0.16425 0.16930 Eigenvalues --- 0.17672 0.19661 0.21589 0.22014 0.22154 Eigenvalues --- 0.22769 0.23096 0.23400 0.23938 0.24050 Eigenvalues --- 0.24324 0.24723 0.24850 0.25004 0.25136 Eigenvalues --- 0.25319 0.25867 0.25972 0.26697 0.27185 Eigenvalues --- 0.28399 0.28939 0.29920 0.31012 0.31997 Eigenvalues --- 0.32531 0.32764 0.33795 0.34517 0.34524 Eigenvalues --- 0.34567 0.34658 0.34747 0.34874 0.35078 Eigenvalues --- 0.35474 0.35495 0.35557 0.35611 0.35642 Eigenvalues --- 0.35726 0.35807 0.36045 0.36086 0.36214 Eigenvalues --- 0.36397 0.40364 0.41499 0.41905 0.42602 Eigenvalues --- 0.43231 0.43512 0.44101 0.45946 0.46342 Eigenvalues --- 0.46561 0.46825 0.47449 0.47757 0.47916 Eigenvalues --- 0.48082 0.49158 0.49751 0.49964 0.51925 Eigenvalues --- 0.52402 0.53553 0.55220 0.56401 0.61291 Eigenvalues --- 0.64108 0.65295 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.90931178D-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= 1.92705959D-03 Quartic linear search produced a step of -0.43632. Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64438 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 -0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 -0.00000 0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89677 0.00000 0.00000 -0.00000 0.00000 1.89677 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 -0.00000 0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 -0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 -0.00000 0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 -0.00000 0.00000 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A58 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 -0.00000 0.00000 2.12089 A64 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A65 2.07749 0.00000 -0.00000 0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10183 -0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 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0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 -0.00000 0.00000 0.00000 0.02399 D103 0.00930 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 -0.00000 -0.00000 0.00000 -0.00000 -3.11923 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.694404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763376 -1.700838 2.596251 2 9 0 -3.549682 -1.000753 1.766262 3 9 0 -6.991785 -0.957080 -1.399314 4 8 0 -0.814824 0.236800 -1.265377 5 7 0 -2.119598 2.019189 0.700802 6 7 0 1.555886 -1.052538 0.249809 7 7 0 -1.849213 2.725839 -0.421438 8 7 0 -3.659196 3.572164 0.623406 9 7 0 8.633525 0.989623 -1.670688 10 6 0 -1.514226 -0.222238 -0.134401 11 6 0 -0.878654 -1.580649 0.289005 12 6 0 -1.367567 0.817609 1.004287 13 6 0 -2.998775 -0.433034 -0.467705 14 6 0 -0.818989 -2.561764 -0.886286 15 6 0 0.489610 -1.408110 0.897891 16 6 0 -3.943033 -0.806595 0.487171 17 6 0 -3.470911 -0.247081 -1.766978 18 6 0 2.659177 -0.984089 1.074745 19 6 0 -5.286096 -0.988996 0.207878 20 6 0 -4.810040 -0.419443 -2.100346 21 6 0 -3.204257 2.529777 1.300518 22 6 0 2.417773 -1.300043 2.383190 23 6 0 -5.695325 -0.787499 -1.100872 24 6 0 3.954261 -0.573961 0.498312 25 6 0 -2.799572 3.644632 -0.421977 26 6 0 5.152423 -0.726614 1.207273 27 6 0 3.990797 -0.017097 -0.785969 28 6 0 6.357910 -0.324096 0.655508 29 6 0 5.190876 0.386922 -1.349328 30 6 0 6.380047 0.235780 -0.627383 31 6 0 7.626286 0.652398 -1.204476 32 1 0 -1.530046 -1.997435 1.061933 33 1 0 -0.313471 1.081796 1.108074 34 1 0 -1.735777 0.429430 1.952783 35 1 0 -0.160516 -2.178867 -1.666729 36 1 0 -1.815196 -2.714679 -1.308046 37 1 0 -0.436334 -3.526918 -0.546360 38 1 0 -1.013001 1.183544 -1.365875 39 1 0 -2.758170 0.034132 -2.532325 40 1 0 -5.982971 -1.275855 0.984894 41 1 0 -5.163913 -0.272654 -3.113443 42 1 0 -3.613673 2.120678 2.212723 43 1 0 3.102699 -1.306832 3.218046 44 1 0 -2.867122 4.390579 -1.200625 45 1 0 5.152877 -1.174123 2.194868 46 1 0 3.064562 0.097149 -1.336348 47 1 0 7.280867 -0.447085 1.210481 48 1 0 5.210579 0.819737 -2.343048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447636 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599710 4.266359 6.292705 0.000000 5 N 5.073743 3.507191 6.083327 2.957230 0.000000 6 N 2.560109 5.326268 8.705825 3.094906 4.811245 7 N 5.960498 4.643825 6.400483 2.824449 1.353472 8 N 7.159316 4.714836 5.975918 4.773113 2.188169 9 N 9.347973 12.814240 15.748448 9.486955 11.059549 10 C 3.850999 2.891657 5.669537 1.406764 2.467394 11 C 2.834448 3.106920 6.372568 2.392342 3.829929 12 C 3.663037 2.940862 6.368568 2.407123 1.449637 13 C 5.014871 2.369896 4.133600 2.419628 2.855128 14 C 3.920860 4.114541 6.398564 2.824126 5.019518 15 C 1.745011 4.151612 7.839123 3.014466 4.311982 16 C 5.234327 1.352219 3.588365 3.734406 3.369808 17 C 6.251429 3.613587 3.610516 2.746005 3.612751 18 C 2.534319 6.247271 9.963070 4.362960 5.656518 19 C 6.542718 2.333202 2.343813 4.864702 4.395322 20 C 7.400201 4.108172 2.353828 4.133955 4.586048 21 C 5.942991 3.577831 5.813143 4.189386 1.340465 22 C 1.715535 6.006720 10.147154 5.111126 5.868173 23 C 7.497848 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622270 11.115921 5.148991 6.607359 25 C 7.097771 5.189475 6.301237 4.032849 2.089274 26 C 4.705540 8.724348 12.422930 6.530712 7.789623 27 C 4.968969 8.021240 11.039786 4.836144 6.610134 28 C 6.079533 9.992598 13.521735 7.446645 8.795520 29 C 6.287216 9.382424 12.256674 6.008162 7.765974 30 C 6.759386 10.288734 13.447106 7.223102 8.785703 31 C 8.190409 11.681629 14.707698 8.451554 10.023994 32 H 2.775227 2.359742 6.080351 3.304500 4.075690 33 H 3.334266 3.904264 7.419156 2.568782 2.075251 34 H 3.346320 2.317426 6.386281 3.352881 2.059637 35 H 4.388062 4.965866 6.944819 2.534689 5.202584 36 H 4.787530 3.923946 5.467591 3.116696 5.151469 37 H 3.827516 4.628462 7.092639 3.850430 5.928583 38 H 5.212832 4.584341 6.350531 0.972470 2.488778 39 H 6.458614 4.491695 4.493296 2.328696 3.847250 40 H 6.949121 2.570430 2.608405 5.836231 5.085634 41 H 8.353028 5.191087 2.597651 4.752838 5.391555 42 H 5.823198 3.153847 5.825037 4.845589 2.128019 43 H 2.452408 6.815830 11.105897 6.150681 6.683661 44 H 8.043765 6.191508 6.756462 4.633573 3.130130 45 H 4.439173 8.714832 12.667205 7.041126 8.081978 46 H 4.898321 7.387814 10.111650 3.882547 5.892345 47 H 6.780114 10.858924 14.518255 8.493397 9.731959 48 H 7.108277 9.845952 12.367109 6.148713 8.027154 6 7 8 9 10 6 N 0.000000 7 N 5.130439 0.000000 8 N 6.980295 2.254773 0.000000 9 N 7.612602 10.698732 12.768844 0.000000 10 C 3.203530 2.980899 4.424098 10.334681 0.000000 11 C 2.491470 4.471304 5.864701 10.046306 1.558367 12 C 3.551515 2.430230 3.603360 10.354077 1.549000 13 C 4.652262 3.361861 4.203366 11.780557 1.536038 14 C 3.034552 5.407050 6.926111 10.128063 2.553835 15 C 1.297454 4.929529 6.487762 8.869616 2.547014 16 C 5.509531 4.205680 4.390063 12.886138 2.574282 17 C 5.475845 3.643986 4.509547 12.167830 2.548439 18 C 1.379296 6.027247 7.802882 6.864822 4.411320 19 C 6.842405 5.099823 4.860416 14.184491 3.864204 20 C 6.815354 4.634440 4.967514 13.524035 3.842684 21 C 6.049457 2.199936 1.323639 12.301758 3.533947 22 C 2.314179 6.502371 7.985285 7.766085 4.791716 23 C 7.380693 5.253356 5.111323 14.449872 4.328415 24 C 2.458251 6.739060 8.670105 5.389329 5.516193 25 C 6.440863 1.321879 1.355371 11.803562 4.085033 26 C 3.736047 7.974650 9.821660 4.831790 6.818995 27 C 2.841438 6.462376 8.566885 4.832301 5.547243 28 C 4.873875 8.821496 10.748222 3.509340 7.912323 29 C 4.224031 7.476253 9.610474 3.509752 6.841455 30 C 5.069690 8.600205 10.652808 2.595174 7.922901 31 C 6.470820 9.731258 11.799504 1.160001 9.244405 32 H 3.327964 4.961005 5.978797 10.940196 2.140745 33 H 2.964203 2.720438 4.198893 9.369032 2.164731 34 H 3.991415 3.305039 3.917085 10.998444 2.197747 35 H 2.808517 5.334659 7.110544 9.347433 2.830010 36 H 4.068638 5.512392 6.830464 11.091850 2.771333 37 H 3.274963 6.411615 7.883664 10.194390 3.500354 38 H 3.769572 1.992458 4.082290 9.653288 1.934936 39 H 5.247113 3.539397 4.825780 11.464122 2.713514 40 H 7.577901 5.922777 5.388311 15.027524 4.725739 41 H 7.554825 5.217767 5.568738 13.929975 4.711417 42 H 6.375474 3.227746 2.152861 12.897830 3.925038 43 H 3.356744 7.350491 8.732696 7.730683 5.807861 44 H 7.162002 2.101102 2.150413 12.002181 4.923946 45 H 4.091013 8.431134 10.131602 5.633758 7.126138 46 H 2.472605 5.647323 7.818266 5.649924 4.744680 47 H 5.836512 9.802498 11.669790 3.492127 8.900165 48 H 4.856450 7.560851 9.749287 3.492491 7.154498 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910930 3.075414 0.000000 15 C 1.507534 2.900733 3.870976 2.495323 0.000000 16 C 3.166835 3.088442 1.393901 3.837532 4.492085 17 C 3.567249 3.638342 1.394849 3.628508 4.912763 18 C 3.672808 4.412000 5.890266 4.293290 2.217677 19 C 4.447716 4.387820 2.448947 4.860642 5.831856 20 C 4.744807 4.797882 2.438521 4.689560 6.168726 21 C 4.829823 2.528380 3.456455 6.032861 5.414214 22 C 3.915454 4.551331 6.182095 4.770539 2.436309 23 C 5.075545 5.073220 2.792477 5.193526 6.529443 24 C 4.941083 5.523978 7.021236 5.352793 3.585984 25 C 5.612396 3.475188 4.082785 6.531283 6.171789 26 C 6.160072 6.703439 8.326690 6.588515 4.722498 27 C 5.226072 5.710851 7.009167 5.442375 4.126575 28 C 7.353987 7.817169 9.424491 7.674124 5.972503 29 C 6.587463 6.981272 8.277678 6.710263 5.511265 30 C 7.538430 7.938916 9.403994 7.727833 6.302863 31 C 8.919137 9.262576 10.705742 9.041834 7.719961 32 H 1.093361 2.820318 2.635205 2.149332 2.110265 33 H 2.842345 1.091642 3.462462 4.184323 2.624643 34 H 2.746495 1.088993 2.863175 4.224696 3.072734 35 H 2.167599 4.191678 3.541371 1.090545 2.755722 36 H 2.171107 4.245505 2.704244 1.092562 3.447522 37 H 2.163664 4.706019 4.018011 1.092473 2.726276 38 H 3.224506 2.424313 2.713546 3.780870 3.754883 39 H 3.754997 3.880108 2.130444 3.634356 4.939081 40 H 5.160543 5.068030 3.424298 5.641063 6.474516 41 H 5.625918 5.705841 3.422496 5.392460 7.024414 42 H 4.988070 2.864140 3.752897 6.272112 5.569386 43 H 4.950297 5.421924 7.181662 5.813780 3.495943 44 H 6.467501 4.458298 4.880753 7.254567 7.021127 45 H 6.338529 6.921031 8.607435 6.861651 4.845922 46 H 4.583202 5.063734 6.148145 4.728038 3.726662 47 H 8.289263 8.742847 10.415736 8.629946 6.866037 48 H 7.054667 7.380830 8.513509 7.064871 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630680 6.796804 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135676 2.424647 0.000000 21 C 3.512649 4.146273 6.839451 4.231982 4.779364 22 C 6.655691 7.280743 1.367527 8.011137 8.550955 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900728 7.769915 1.475711 9.254232 9.142750 25 C 4.684813 4.171949 7.311852 5.296227 4.834833 26 C 9.124268 9.134441 2.510007 10.489533 10.501685 27 C 8.074023 7.529433 2.484058 9.380462 8.907537 28 C 10.313611 10.123245 3.780473 11.671561 11.503345 29 C 9.392843 8.694995 3.763681 10.681056 10.061440 30 C 10.435265 9.928404 4.269683 11.759958 11.305617 31 C 11.783016 11.147792 5.704833 13.092690 12.514537 32 H 2.751537 3.851420 4.310060 3.981742 4.821662 33 H 4.138268 4.472277 3.620170 5.461275 5.724230 34 H 2.923655 4.159925 4.699426 4.202546 5.157474 35 H 4.563973 3.834132 4.110212 5.585831 4.990158 36 H 3.375097 3.006834 5.356552 4.162109 3.855507 37 H 4.556894 4.632051 4.321591 5.525406 5.585748 38 H 3.997439 2.872089 4.913262 5.045391 4.186469 39 H 3.350832 1.082975 6.587516 3.865994 2.145346 40 H 2.151576 3.865440 8.647538 1.082441 3.409973 41 H 3.839279 2.163303 8.902123 3.399889 1.083115 42 H 3.413933 4.633000 7.091066 4.060354 5.146463 43 H 7.572995 8.317806 2.212378 8.918185 9.575187 44 H 5.569278 4.710967 8.037682 6.064251 5.265050 45 H 9.262121 9.535479 2.740316 10.628008 10.875575 46 H 7.297147 6.558685 2.673346 8.561415 7.928425 47 H 11.252927 11.158226 4.654763 12.618535 12.536043 48 H 9.718215 8.765741 4.630848 10.952576 10.099865 21 22 23 24 25 21 C 0.000000 22 C 6.888173 0.000000 23 C 4.793372 8.844419 0.000000 24 C 7.843540 2.537865 9.783532 0.000000 25 C 2.091330 7.716182 5.337609 8.016092 0.000000 26 C 8.969219 3.031487 11.090756 1.400543 9.219353 27 C 7.912573 3.763500 9.721813 1.400290 7.723333 28 C 9.999784 4.411580 12.189343 2.421708 10.038489 29 C 9.060451 4.946477 10.952185 2.422041 8.678704 30 C 10.041818 5.207871 12.127897 2.794155 9.794278 31 C 11.273874 6.619063 13.399603 4.229328 10.874939 32 H 4.832758 4.221060 4.846774 5.693994 5.970478 33 H 3.238877 3.841715 6.110487 4.618104 3.884570 34 H 2.644492 4.519768 5.146236 5.958088 4.136263 35 H 6.343520 4.880753 5.734998 4.918792 6.513614 36 H 6.019835 5.791756 4.337319 6.413442 6.495764 37 H 6.910565 4.656947 5.955576 5.393387 7.551920 38 H 3.704538 5.656315 5.087180 5.589070 3.184296 39 H 4.595424 7.261728 3.369126 7.389944 4.182223 40 H 4.722680 8.516355 2.161401 9.973866 6.026982 41 H 5.583630 9.420747 2.144273 9.812068 5.308411 42 H 1.080324 6.936045 4.875519 8.214250 3.150689 43 H 7.627200 1.079887 9.814682 2.942654 8.520773 44 H 3.135597 8.553188 5.900948 8.606062 1.080413 45 H 9.184794 2.744470 11.344376 2.162216 9.659696 46 H 7.222800 4.025598 8.807591 2.146609 6.914389 47 H 10.899892 5.074689 13.184832 3.404349 11.001015 48 H 9.327877 5.884774 11.093464 3.405005 8.708219 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803786 6.149487 8.073728 7.527956 8.391102 33 H 5.758141 4.829254 6.832912 6.067908 6.966401 34 H 7.024210 6.363474 8.231555 7.673607 8.518295 35 H 6.212588 4.762603 7.163996 5.943181 7.049093 36 H 7.669873 6.423323 8.738999 7.662028 8.736734 37 H 6.492391 5.654710 7.606859 6.901332 7.786367 38 H 6.948542 5.178399 7.790333 6.254835 7.490045 39 H 8.782984 6.971437 9.664032 8.044331 9.336834 40 H 11.151149 10.207668 12.381910 11.535522 12.559008 41 H 11.193814 9.449400 12.122708 10.524676 11.819561 42 H 9.271593 8.449272 10.384330 9.654749 10.559047 43 H 2.929374 4.299334 4.257789 5.300018 5.282801 44 H 9.813090 8.162757 10.524952 8.999039 10.153871 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280823 3.311170 0.000000 34 H 9.882622 2.593378 1.778220 0.000000 35 H 8.298435 3.058451 4.284256 4.731334 0.000000 36 H 10.024446 2.492499 4.744053 4.530423 1.775870 37 H 9.105254 2.474294 4.898213 4.856640 1.774414 38 H 8.657104 4.034874 2.572959 3.479164 3.481817 39 H 10.487248 4.307463 4.508509 4.617113 3.520572 40 H 13.918455 4.511669 6.141410 4.677977 6.461232 41 H 12.964917 5.797726 6.571341 6.157247 5.546226 42 H 11.839332 4.756540 3.631921 2.540548 6.742442 43 H 6.622698 5.156363 4.672018 5.293992 5.938859 44 H 11.139372 6.907508 4.774858 5.187931 7.120435 45 H 4.583610 6.828092 6.012592 7.076973 6.644817 46 H 4.597284 5.590121 4.284371 5.828554 3.961127 47 H 2.675855 8.947504 7.747383 9.089508 8.164042 48 H 2.675816 8.060172 6.518746 8.176696 6.188513 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815869 0.000000 39 H 3.153414 4.692127 2.393192 0.000000 40 H 4.969722 6.178771 6.022903 4.948357 0.000000 41 H 4.520714 6.287301 4.733348 2.493876 4.298097 42 H 6.245880 7.042966 4.521955 5.253669 4.319442 43 H 6.830318 5.623548 6.644794 8.319540 9.356139 44 H 7.183508 8.308042 3.708120 4.556745 6.825943 45 H 7.949702 6.655017 7.500369 9.294671 11.201852 46 H 5.631982 5.100413 4.219910 5.944623 9.440930 47 H 9.706870 8.492765 8.836561 10.724851 13.291620 48 H 7.932518 7.349090 6.310322 8.009617 11.864328 41 42 43 44 45 41 H 0.000000 42 H 6.041468 0.000000 43 H 10.463946 7.607112 0.000000 44 H 5.538941 4.166622 9.360765 0.000000 45 H 11.637310 9.365278 2.295154 10.335167 0.000000 46 H 8.426306 7.828754 4.766038 7.323717 4.294960 47 H 13.175709 11.237833 4.714506 11.497744 2.454780 48 H 10.460254 10.015733 6.315950 8.905352 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833806 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8968884987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8547726590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1461 489. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003607 -0.000002275 2 9 0.000000369 -0.000002237 -0.000000328 3 9 -0.000000270 0.000002035 0.000000492 4 8 -0.000000275 0.000001676 0.000000400 5 7 0.000000050 -0.000001047 0.000003391 6 7 0.000000349 0.000000022 -0.000001660 7 7 0.000000247 0.000000873 0.000003805 8 7 0.000000483 -0.000001059 0.000005689 9 7 -0.000000338 0.000001897 -0.000000588 10 6 0.000000136 0.000000308 0.000000008 11 6 0.000000029 -0.000000323 -0.000001808 12 6 0.000000403 -0.000001319 0.000001456 13 6 0.000000026 0.000000524 0.000000327 14 6 -0.000000254 0.000001028 -0.000003102 15 6 0.000000055 -0.000001493 -0.000001781 16 6 -0.000000141 -0.000000676 0.000000250 17 6 -0.000000724 0.000002657 0.000000264 18 6 0.000000213 -0.000001558 -0.000001747 19 6 -0.000000094 -0.000000139 -0.000000183 20 6 -0.000000531 0.000002862 0.000000814 21 6 0.000000068 -0.000001419 0.000004327 22 6 0.000000599 -0.000003293 -0.000002323 23 6 -0.000000108 0.000001545 0.000000477 24 6 0.000000078 -0.000000789 -0.000001519 25 6 -0.000000192 0.000000581 0.000005802 26 6 0.000000119 -0.000001778 -0.000002125 27 6 -0.000000175 0.000000891 -0.000000715 28 6 0.000000105 -0.000001131 -0.000001812 29 6 -0.000000270 0.000001649 -0.000000489 30 6 -0.000000115 0.000000625 -0.000001143 31 6 -0.000000251 0.000001408 -0.000000809 32 1 0.000000197 -0.000001359 -0.000002077 33 1 0.000000410 -0.000001559 0.000001657 34 1 0.000000357 -0.000002649 0.000001178 35 1 -0.000000407 0.000002199 -0.000002692 36 1 -0.000000384 0.000001789 -0.000003065 37 1 -0.000000265 0.000000701 -0.000004440 38 1 -0.000000268 0.000001805 0.000002046 39 1 -0.000000469 0.000003438 0.000000849 40 1 0.000000263 -0.000001189 -0.000000202 41 1 -0.000000711 0.000004229 0.000001015 42 1 0.000000578 -0.000002880 0.000003738 43 1 0.000000701 -0.000004429 -0.000002395 44 1 -0.000000102 0.000001618 0.000006613 45 1 0.000000482 -0.000003198 -0.000002677 46 1 -0.000000352 0.000001728 -0.000000440 47 1 0.000000333 -0.000001966 -0.000002241 48 1 -0.000000515 0.000003006 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006613 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000724 RMS 0.000000157 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= -6.23D-11 DEPred=-2.69D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00161 0.00313 0.00358 0.00515 0.00524 Eigenvalues --- 0.00621 0.00932 0.01172 0.01484 0.01607 Eigenvalues --- 0.01731 0.01856 0.01967 0.02097 0.02103 Eigenvalues --- 0.02149 0.02162 0.02172 0.02196 0.02205 Eigenvalues --- 0.02213 0.02214 0.02242 0.02249 0.02268 Eigenvalues --- 0.02276 0.02289 0.02325 0.02326 0.02473 Eigenvalues --- 0.02520 0.02681 0.02811 0.03614 0.03886 Eigenvalues --- 0.04974 0.05189 0.05351 0.05578 0.05614 Eigenvalues --- 0.05689 0.06070 0.06555 0.06589 0.06924 Eigenvalues --- 0.07680 0.08351 0.08453 0.09287 0.12362 Eigenvalues --- 0.14590 0.14706 0.15516 0.15832 0.15955 Eigenvalues --- 0.15993 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16033 0.16081 0.16148 0.16369 0.16937 Eigenvalues --- 0.17644 0.19737 0.21544 0.21899 0.22165 Eigenvalues --- 0.22770 0.23137 0.23365 0.23816 0.24046 Eigenvalues --- 0.24283 0.24705 0.24848 0.25027 0.25222 Eigenvalues --- 0.25527 0.25884 0.25970 0.26591 0.27401 Eigenvalues --- 0.28316 0.29070 0.29939 0.30536 0.31906 Eigenvalues --- 0.32547 0.32641 0.33934 0.34517 0.34530 Eigenvalues --- 0.34548 0.34655 0.34793 0.34867 0.35131 Eigenvalues --- 0.35449 0.35495 0.35544 0.35597 0.35656 Eigenvalues --- 0.35751 0.35772 0.36034 0.36062 0.36209 Eigenvalues --- 0.36471 0.40289 0.41377 0.41833 0.42598 Eigenvalues --- 0.43246 0.43564 0.44124 0.45641 0.46067 Eigenvalues --- 0.46602 0.46856 0.47490 0.47765 0.47870 Eigenvalues --- 0.47938 0.49213 0.49878 0.50045 0.51928 Eigenvalues --- 0.52451 0.53549 0.55086 0.56405 0.61260 Eigenvalues --- 0.63986 0.65651 1.28511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.79869109D-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: 0.44529 0.55471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 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 0.000200 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-6.550617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763379 -1.700907 2.596247 2 9 0 -3.549670 -1.000756 1.766269 3 9 0 -6.991798 -0.957033 -1.399279 4 8 0 -0.814820 0.236756 -1.265395 5 7 0 -2.119559 2.019181 0.700770 6 7 0 1.555874 -1.052543 0.249817 7 7 0 -1.849156 2.725822 -0.421473 8 7 0 -3.659139 3.572173 0.623350 9 7 0 8.633486 0.989712 -1.670672 10 6 0 -1.514220 -0.222262 -0.134410 11 6 0 -0.878662 -1.580675 0.289011 12 6 0 -1.367546 0.817593 1.004268 13 6 0 -2.998774 -0.433043 -0.467702 14 6 0 -0.819005 -2.561806 -0.886267 15 6 0 0.489604 -1.408142 0.897895 16 6 0 -3.943029 -0.806593 0.487182 17 6 0 -3.470919 -0.247076 -1.766970 18 6 0 2.659168 -0.984107 1.074750 19 6 0 -5.286096 -0.988977 0.207898 20 6 0 -4.810054 -0.419420 -2.100327 21 6 0 -3.204218 2.529785 1.300472 22 6 0 2.417772 -1.300096 2.383188 23 6 0 -5.695333 -0.787471 -1.100848 24 6 0 3.954245 -0.573953 0.498321 25 6 0 -2.799504 3.644627 -0.422025 26 6 0 5.152415 -0.726627 1.207265 27 6 0 3.990767 -0.017046 -0.785942 28 6 0 6.357895 -0.324088 0.655501 29 6 0 5.190839 0.386995 -1.349299 30 6 0 6.380018 0.235831 -0.627371 31 6 0 7.626251 0.652471 -1.204464 32 1 0 -1.530056 -1.997444 1.061944 33 1 0 -0.313446 1.081765 1.108055 34 1 0 -1.735765 0.429427 1.952765 35 1 0 -0.160518 -2.178930 -1.666709 36 1 0 -1.815211 -2.714708 -1.308034 37 1 0 -0.436370 -3.526962 -0.546325 38 1 0 -1.012976 1.183504 -1.365894 39 1 0 -2.758180 0.034131 -2.532320 40 1 0 -5.982969 -1.275830 0.984919 41 1 0 -5.163934 -0.272621 -3.113420 42 1 0 -3.613647 2.120696 2.212676 43 1 0 3.102703 -1.306899 3.218041 44 1 0 -2.867036 4.390571 -1.200678 45 1 0 5.152879 -1.174172 2.194844 46 1 0 3.064526 0.097215 -1.336307 47 1 0 7.280859 -0.447096 1.210460 48 1 0 5.210531 0.819843 -2.343005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447636 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599731 4.266360 6.292704 0.000000 5 N 5.073778 3.507211 6.083320 2.957226 0.000000 6 N 2.560109 5.326246 8.705823 3.094891 4.811201 7 N 5.960528 4.643850 6.400492 2.824448 1.353472 8 N 7.159355 4.714862 5.975898 4.773103 2.188169 9 N 9.347974 12.814204 15.748428 9.486921 11.059453 10 C 3.851017 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106909 6.372574 2.392344 3.829926 12 C 3.663070 2.940869 6.368560 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855126 14 C 3.920840 4.114530 6.398583 2.824129 5.019519 15 C 1.745011 4.151599 7.839126 3.014471 4.311976 16 C 5.234332 1.352218 3.588365 3.734407 3.369817 17 C 6.251445 3.613587 3.610516 2.746004 3.612732 18 C 2.534319 6.247251 9.963067 4.362954 5.656485 19 C 6.542721 2.333202 2.343813 4.864702 4.395327 20 C 7.400214 4.108172 2.353828 4.133954 4.586031 21 C 5.943031 3.577852 5.813116 4.189377 1.340465 22 C 1.715535 6.006710 10.147156 5.111137 5.868177 23 C 7.497855 3.587439 1.341132 4.989542 4.889712 24 C 3.981576 7.622244 11.115913 5.148973 6.607301 25 C 7.097805 5.189505 6.301241 4.032844 2.089274 26 C 4.705542 8.724329 12.422925 6.530700 7.789583 27 C 4.968966 8.021201 11.039769 4.836109 6.610039 28 C 6.079534 9.992574 13.521726 7.446625 8.795464 29 C 6.287215 9.382383 12.256654 6.008123 7.765869 30 C 6.759386 10.288701 13.447090 7.223071 8.785619 31 C 8.190409 11.681594 14.707679 8.451521 10.023902 32 H 2.775223 2.359725 6.080354 3.304500 4.075689 33 H 3.334296 3.904265 7.419151 2.568789 2.075252 34 H 3.346358 2.317425 6.386263 3.352882 2.059638 35 H 4.388039 4.965862 6.944850 2.534700 5.202589 36 H 4.787517 3.923941 5.467614 3.116687 5.151468 37 H 3.827484 4.628439 7.092652 3.850436 5.928581 38 H 5.212852 4.584349 6.350538 0.972470 2.488771 39 H 6.458633 4.491694 4.493296 2.328692 3.847224 40 H 6.949120 2.570431 2.608404 5.836232 5.085645 41 H 8.353043 5.191087 2.597651 4.752837 5.391532 42 H 5.823241 3.153861 5.824993 4.845579 2.128019 43 H 2.452408 6.815822 11.105899 6.150695 6.683673 44 H 8.043796 6.191540 6.756476 4.633568 3.130130 45 H 4.439176 8.714821 12.667204 7.041122 8.081962 46 H 4.898316 7.387767 10.111630 3.882502 5.892229 47 H 6.780117 10.858905 14.518248 8.493381 9.731914 48 H 7.108274 9.845905 12.367084 6.148666 8.027029 6 7 8 9 10 6 N 0.000000 7 N 5.130390 0.000000 8 N 6.980250 2.254773 0.000000 9 N 7.612599 10.698614 12.768722 0.000000 10 C 3.203510 2.980903 4.424094 10.334646 0.000000 11 C 2.491470 4.471304 5.864697 10.046302 1.558366 12 C 3.551477 2.430230 3.603360 10.354011 1.548999 13 C 4.652251 3.361872 4.203359 11.780528 1.536038 14 C 3.034569 5.407056 6.926110 10.128087 2.553836 15 C 1.297454 4.929522 6.487756 8.869614 2.547013 16 C 5.509516 4.205700 4.390072 12.886107 2.574283 17 C 5.475843 3.643981 4.509514 12.167807 2.548438 18 C 1.379295 6.027208 7.802848 6.864822 4.411308 19 C 6.842394 5.099843 4.860420 14.184463 3.864204 20 C 6.815355 4.634438 4.967478 13.524016 3.842684 21 C 6.049416 2.199936 1.323639 12.301657 3.533942 22 C 2.314179 6.502370 7.985292 7.766086 4.791721 23 C 7.380689 5.253366 5.111305 14.449849 4.328414 24 C 2.458249 6.738991 8.670041 5.389329 5.516172 25 C 6.440815 1.321879 1.355371 11.803429 4.085034 26 C 3.736045 7.974596 9.821615 4.831790 6.818981 27 C 2.841435 6.462264 8.566776 4.832302 5.547206 28 C 4.873872 8.821423 10.748156 3.509340 7.912303 29 C 4.224028 7.476128 9.610349 3.509753 6.841416 30 C 5.069687 8.600102 10.652706 2.595174 7.922869 31 C 6.470818 9.731145 11.799389 1.160001 9.244371 32 H 3.327966 4.961007 5.978795 10.940195 2.140744 33 H 2.964153 2.720438 4.198896 9.368959 2.164731 34 H 3.991385 3.305040 3.917086 10.998389 2.197744 35 H 2.808526 5.334670 7.110549 9.347449 2.830018 36 H 4.068649 5.512396 6.830460 11.091866 2.771331 37 H 3.275000 6.411619 7.883660 10.194448 3.500354 38 H 3.769538 1.992454 4.082280 9.653221 1.934936 39 H 5.247115 3.539379 4.825735 11.464102 2.713512 40 H 7.577888 5.922801 5.388326 15.027495 4.725740 41 H 7.554830 5.217758 5.568689 13.929960 4.711417 42 H 6.375438 3.227746 2.152861 12.897743 3.925029 43 H 3.356744 7.350497 8.732713 7.730686 5.807869 44 H 7.161952 2.101102 2.150413 12.002031 4.923948 45 H 4.091010 8.431106 10.131586 5.633759 7.126133 46 H 2.472603 5.647190 7.818136 5.649926 4.744633 47 H 5.836510 9.802437 11.669737 3.492125 8.900148 48 H 4.856447 7.560703 9.749135 3.492492 7.154451 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526767 2.528179 0.000000 14 C 1.532141 3.910928 3.075423 0.000000 15 C 1.507534 2.900727 3.870976 2.495322 0.000000 16 C 3.166831 3.088442 1.393901 3.837533 4.492080 17 C 3.567260 3.638332 1.394848 3.628534 4.912772 18 C 3.672808 4.411973 5.890258 4.293298 2.217677 19 C 4.447715 4.387817 2.448947 4.860648 5.831853 20 C 4.744817 4.797872 2.438521 4.689587 6.168734 21 C 4.829818 2.528380 3.456442 6.032858 5.414209 22 C 3.915454 4.551336 6.182098 4.770532 2.436309 23 C 5.075550 5.073213 2.792477 5.193543 6.529445 24 C 4.941082 5.523934 7.021220 5.352809 3.585983 25 C 5.612395 3.475188 4.082791 6.531287 6.171782 26 C 6.160070 6.703410 8.326679 6.588521 4.722497 27 C 5.226069 5.710778 7.009138 5.442405 4.126572 28 C 7.353984 7.817129 9.424474 7.674133 5.972501 29 C 6.587459 6.981196 8.277647 6.710294 5.511262 30 C 7.538427 7.938856 9.403968 7.727854 6.302861 31 C 8.919134 9.262512 10.705714 9.041856 7.719959 32 H 1.093361 2.820314 2.635204 2.149332 2.110264 33 H 2.842338 1.091642 3.462461 4.184318 2.624632 34 H 2.746491 1.088993 2.863164 4.224693 3.072731 35 H 2.167598 4.191680 3.541390 1.090545 2.755715 36 H 2.171108 4.245503 2.704251 1.092562 3.447522 37 H 2.163665 4.706016 4.018014 1.092473 2.726279 38 H 3.224505 2.424309 2.713552 3.780874 3.754879 39 H 3.755010 3.880095 2.130443 3.634389 4.939093 40 H 5.160540 5.068030 3.424298 5.641064 6.474510 41 H 5.625931 5.705829 3.422496 5.392493 7.024425 42 H 4.988063 2.864140 3.752876 6.272105 5.569382 43 H 4.950296 5.421935 7.181667 5.813771 3.495942 44 H 6.467502 4.458298 4.880763 7.254573 7.021119 45 H 6.338527 6.921021 8.607431 6.861645 4.845921 46 H 4.583198 5.063644 6.148110 4.728080 3.726658 47 H 8.289260 8.742817 10.415722 8.629951 6.866036 48 H 7.054663 7.380741 8.513471 7.064909 6.144470 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796804 0.000000 19 C 1.383869 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512649 4.146238 6.839421 4.231976 4.779326 22 C 6.655688 7.280752 1.367527 8.011134 8.550963 23 C 2.364904 2.384065 8.635368 1.385964 1.384969 24 C 7.900708 7.769907 1.475711 9.254215 9.142745 25 C 4.684833 4.171933 7.311813 5.296247 4.834820 26 C 9.124254 9.134436 2.510007 10.489522 10.501681 27 C 8.073992 7.529415 2.484057 9.380435 8.907523 28 C 10.313592 10.123235 3.780473 11.671545 11.503337 29 C 9.392809 8.694973 3.763680 10.681027 10.061421 30 C 10.435237 9.928386 4.269683 11.759934 11.305603 31 C 11.782987 11.147770 5.704833 13.092663 12.514519 32 H 2.751530 3.851427 4.310060 3.981738 4.821670 33 H 4.138266 4.472272 3.620134 5.461273 5.724224 34 H 2.923645 4.159909 4.699406 4.202533 5.157455 35 H 4.563984 3.834171 4.110210 5.585848 4.990199 36 H 3.375101 3.006859 5.356557 4.162120 3.855536 37 H 4.556885 4.632075 4.321615 5.525402 5.585772 38 H 3.997447 2.872091 4.913239 5.045399 4.186473 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151577 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413920 4.632958 7.091042 4.060331 5.146413 43 H 7.572994 8.317816 2.212378 8.918183 9.575196 44 H 5.569303 4.710958 8.037640 6.064278 5.265045 45 H 9.262115 9.535479 2.740316 10.628003 10.875577 46 H 7.297109 6.558662 2.673344 8.561382 7.928407 47 H 11.252912 11.158218 4.654764 12.618523 12.536037 48 H 9.718175 8.765713 4.630847 10.952540 10.099841 21 22 23 24 25 21 C 0.000000 22 C 6.888181 0.000000 23 C 4.793347 8.844421 0.000000 24 C 7.843484 2.537865 9.783522 0.000000 25 C 2.091330 7.716183 5.337613 8.016021 0.000000 26 C 8.969182 3.031490 11.090749 1.400543 9.219298 27 C 7.912477 3.763498 9.721793 1.400289 7.723216 28 C 9.999730 4.411583 12.189332 2.421708 10.038412 29 C 9.060343 4.946477 10.952162 2.422041 8.678570 30 C 10.041732 5.207872 12.127878 2.794155 9.794165 31 C 11.273778 6.619064 13.399581 4.229328 10.874814 32 H 4.832754 4.221058 4.846776 5.693994 5.970479 33 H 3.238881 3.841716 6.110483 4.618049 3.884571 34 H 2.644493 4.519777 5.146219 5.958053 4.136263 35 H 6.343522 4.880737 5.735028 4.918799 6.513624 36 H 6.019830 5.791752 4.337340 6.413453 6.495766 37 H 6.910560 4.656942 5.955586 5.393427 7.551923 38 H 3.704528 5.656317 5.087186 5.589029 3.184289 39 H 4.595382 7.261740 3.369126 7.389940 4.182192 40 H 4.722683 8.516349 2.161401 9.973848 6.027009 41 H 5.583584 9.420757 2.144272 9.812067 5.308387 42 H 1.080324 6.936059 4.875479 8.214204 3.150688 43 H 7.627219 1.079887 9.814685 2.942655 8.520783 44 H 3.135597 8.553186 5.900961 8.605985 1.080414 45 H 9.184785 2.744474 11.344374 2.162216 9.659669 46 H 7.222683 4.025595 8.807567 2.146608 6.914252 47 H 10.899851 5.074693 13.184823 3.404349 11.000950 48 H 9.327746 5.884772 11.093435 3.405004 8.708056 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453949 2.454116 1.435173 32 H 6.803786 6.149484 8.073729 7.527953 8.391101 33 H 5.758104 4.829168 6.832864 6.067821 6.966331 34 H 7.024190 6.363413 8.231525 7.673543 8.518246 35 H 6.212581 4.762631 7.163994 5.943209 7.049106 36 H 7.669876 6.423343 8.739004 7.662049 8.736747 37 H 6.492416 5.654774 7.606894 6.901399 7.786419 38 H 6.948510 5.178331 7.790290 6.254760 7.489984 39 H 8.782981 6.971424 9.664024 8.044312 9.336818 40 H 11.151136 10.207639 12.381892 11.535491 12.558983 41 H 11.193814 9.449393 12.122704 10.524663 11.819551 42 H 9.271566 8.449187 10.384287 9.654654 10.558973 43 H 2.929378 4.299333 4.257794 5.300018 5.282803 44 H 9.813027 8.162632 10.524864 8.998892 10.153746 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871831 2.146008 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280751 3.311162 0.000000 34 H 9.882570 2.593373 1.778221 0.000000 35 H 8.298450 3.058451 4.284254 4.731334 0.000000 36 H 10.024461 2.492504 4.744047 4.530420 1.775871 37 H 9.105310 2.474289 4.898209 4.856634 1.774414 38 H 8.657038 4.034873 2.572958 3.479160 3.481829 39 H 10.487229 4.307473 4.508502 4.617097 3.520621 40 H 13.918427 4.511662 6.141409 4.677967 6.461243 41 H 12.964904 5.797736 6.571335 6.157227 5.546274 42 H 11.839250 4.756534 3.631926 2.540548 6.742441 43 H 6.622701 5.156361 4.672027 5.294008 5.938841 44 H 11.139232 6.907511 4.774858 5.187931 7.120447 45 H 4.583611 6.828094 6.012576 7.076973 6.644796 46 H 4.597285 5.590115 4.284266 5.828477 3.961175 47 H 2.675855 8.947506 7.747346 9.089489 8.164033 48 H 2.675816 8.060168 6.518646 8.176619 6.188552 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815876 0.000000 39 H 3.153440 4.692160 2.393187 0.000000 40 H 4.969729 6.178759 6.022913 4.948357 0.000000 41 H 4.520747 6.287334 4.733350 2.493877 4.298097 42 H 6.245871 7.042956 4.521944 5.253624 4.319429 43 H 6.830311 5.623537 6.644801 8.319554 9.356133 44 H 7.183512 8.308047 3.708115 4.556719 6.825978 45 H 7.949697 6.655023 7.500350 9.294673 11.201846 46 H 5.632010 5.100491 4.219825 5.944605 9.440896 47 H 9.706872 8.492790 8.836523 10.724844 13.291606 48 H 7.932545 7.349168 6.310233 8.009591 11.864290 41 42 43 44 45 41 H 0.000000 42 H 6.041412 0.000000 43 H 10.463958 7.607136 0.000000 44 H 5.538924 4.166622 9.360771 0.000000 45 H 11.637314 9.365279 2.295163 10.335133 0.000000 46 H 8.426296 7.828649 4.766034 7.323573 4.294959 47 H 13.175706 11.237804 4.714513 11.497668 2.454781 48 H 10.460236 10.015616 6.315949 8.905173 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627142 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8988068494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8566909756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000003661 -0.000002244 2 9 0.000000440 -0.000002373 -0.000000183 3 9 -0.000000313 0.000001982 0.000000443 4 8 -0.000000354 0.000001555 0.000000609 5 7 0.000000040 -0.000000821 0.000003418 6 7 -0.000000313 -0.000000799 -0.000001652 7 7 0.000000265 0.000000769 0.000004283 8 7 0.000000540 -0.000000860 0.000006010 9 7 -0.000000383 0.000001916 -0.000000625 10 6 0.000000052 0.000000277 0.000000191 11 6 0.000000057 -0.000000722 -0.000001940 12 6 0.000000304 -0.000001276 0.000001727 13 6 -0.000000076 0.000000523 0.000000358 14 6 -0.000000422 0.000001327 -0.000003054 15 6 0.000000254 -0.000000708 -0.000001938 16 6 0.000000180 -0.000000559 -0.000000400 17 6 -0.000000476 0.000002330 0.000000408 18 6 0.000000393 -0.000001499 -0.000001575 19 6 -0.000000092 -0.000000158 -0.000000017 20 6 -0.000000379 0.000002878 0.000000638 21 6 0.000000217 -0.000001569 0.000004273 22 6 0.000000470 -0.000003181 -0.000002127 23 6 -0.000000344 0.000001636 0.000000566 24 6 0.000000229 -0.000000950 -0.000001518 25 6 -0.000000103 0.000000411 0.000005272 26 6 0.000000373 -0.000001755 -0.000001977 27 6 -0.000000105 0.000001050 -0.000001171 28 6 0.000000138 -0.000001111 -0.000001911 29 6 -0.000000251 0.000001594 -0.000000495 30 6 -0.000000121 0.000000657 -0.000001177 31 6 -0.000000413 0.000001295 -0.000000586 32 1 0.000000108 -0.000001435 -0.000002177 33 1 0.000000221 -0.000001361 0.000001618 34 1 0.000000509 -0.000002414 0.000001048 35 1 -0.000000445 0.000002192 -0.000002748 36 1 -0.000000396 0.000001773 -0.000003089 37 1 -0.000000218 0.000000733 -0.000004505 38 1 -0.000000217 0.000001821 0.000001879 39 1 -0.000000652 0.000003388 0.000000813 40 1 0.000000232 -0.000001168 -0.000000143 41 1 -0.000000737 0.000004253 0.000000926 42 1 0.000000591 -0.000002876 0.000003738 43 1 0.000000782 -0.000004409 -0.000002372 44 1 -0.000000195 0.000001635 0.000006619 45 1 0.000000491 -0.000003079 -0.000002623 46 1 -0.000000244 0.000001672 -0.000000468 47 1 0.000000270 -0.000001842 -0.000002099 48 1 -0.000000548 0.000002920 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000102 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= 3.00D-11 DEPred=-6.55D-11 R=-4.58D-01 Trust test=-4.58D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00193 0.00282 0.00359 0.00397 0.00589 Eigenvalues --- 0.00627 0.00917 0.01223 0.01478 0.01613 Eigenvalues --- 0.01723 0.01867 0.01956 0.02083 0.02100 Eigenvalues --- 0.02144 0.02158 0.02165 0.02196 0.02209 Eigenvalues --- 0.02212 0.02213 0.02238 0.02249 0.02266 Eigenvalues --- 0.02275 0.02288 0.02324 0.02327 0.02468 Eigenvalues --- 0.02518 0.02649 0.02783 0.03473 0.03889 Eigenvalues --- 0.04972 0.05184 0.05320 0.05570 0.05614 Eigenvalues --- 0.05691 0.06030 0.06528 0.06567 0.06932 Eigenvalues --- 0.07672 0.08319 0.08349 0.09315 0.12355 Eigenvalues --- 0.14601 0.15160 0.15454 0.15831 0.15986 Eigenvalues --- 0.15993 0.16000 0.16003 0.16006 0.16009 Eigenvalues --- 0.16034 0.16084 0.16151 0.16444 0.16971 Eigenvalues --- 0.17602 0.19554 0.21641 0.21936 0.22161 Eigenvalues --- 0.22780 0.23086 0.23275 0.23905 0.24130 Eigenvalues --- 0.24229 0.24703 0.24828 0.25023 0.25205 Eigenvalues --- 0.25642 0.25866 0.26028 0.26642 0.27254 Eigenvalues --- 0.28376 0.28931 0.29937 0.30600 0.32128 Eigenvalues --- 0.32430 0.32661 0.33510 0.34514 0.34523 Eigenvalues --- 0.34577 0.34677 0.34800 0.34891 0.35077 Eigenvalues --- 0.35422 0.35493 0.35543 0.35583 0.35639 Eigenvalues --- 0.35722 0.35812 0.36051 0.36086 0.36208 Eigenvalues --- 0.36405 0.40260 0.41482 0.41903 0.42630 Eigenvalues --- 0.43085 0.43611 0.44110 0.46003 0.46233 Eigenvalues --- 0.46542 0.46851 0.47569 0.47781 0.47856 Eigenvalues --- 0.48007 0.49191 0.49547 0.50035 0.52164 Eigenvalues --- 0.52423 0.53540 0.55136 0.56419 0.61430 Eigenvalues --- 0.64199 0.65398 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.32747109D-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: 0.84865 0.15135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 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2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 -0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 -0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 -0.00000 -0.00000 -0.00001 -0.00001 3.13887 D3 -0.00528 -0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84333 -0.00000 -0.00000 -0.00000 -0.00001 -2.84334 D6 -0.75757 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0.00000 0.00000 0.00000 -0.00074 D25 3.13554 0.00000 0.00000 0.00000 0.00000 3.13555 D26 0.01435 0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D30 -0.92145 0.00000 -0.00000 -0.00000 -0.00000 -0.92145 D31 1.25031 0.00000 -0.00000 -0.00000 -0.00000 1.25030 D32 -2.98723 0.00000 -0.00000 -0.00000 -0.00000 -2.98724 D33 -2.99227 -0.00000 -0.00000 -0.00000 -0.00000 -2.99227 D34 -0.82051 0.00000 -0.00000 -0.00000 -0.00000 -0.82052 D35 1.22513 0.00000 -0.00000 -0.00000 -0.00000 1.22513 D36 1.17459 -0.00000 -0.00000 -0.00001 -0.00001 1.17458 D37 -2.93684 -0.00000 -0.00000 -0.00001 -0.00001 -2.93685 D38 -0.89120 -0.00000 -0.00000 -0.00001 -0.00001 -0.89121 D39 1.23003 0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 0.00000 0.00000 0.00001 0.00001 -0.85412 D41 -2.96133 0.00000 0.00000 0.00000 0.00001 -2.96133 D42 -2.99834 0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 0.00000 0.00000 0.00001 0.00001 1.20069 D44 -0.90652 0.00000 0.00000 0.00000 0.00001 -0.90652 D45 -0.88812 -0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 0.00000 0.00001 -2.97227 D47 1.20370 -0.00000 0.00000 0.00000 0.00000 1.20371 D48 -3.07179 -0.00000 0.00000 -0.00000 0.00000 -3.07179 D49 0.06329 -0.00000 0.00000 0.00001 0.00001 0.06330 D50 1.14850 0.00000 0.00000 0.00000 0.00001 1.14851 D51 -1.99960 0.00000 0.00000 0.00001 0.00001 -1.99959 D52 -0.97020 -0.00000 0.00000 0.00000 0.00000 -0.97019 D53 2.16489 0.00000 0.00000 0.00001 0.00001 2.16490 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00001 1.11856 D55 -0.98383 0.00000 -0.00000 -0.00000 -0.00001 -0.98384 D56 -3.07148 0.00000 -0.00000 -0.00000 -0.00001 -3.07149 D57 -1.07260 -0.00000 -0.00000 -0.00000 -0.00001 -1.07261 D58 3.10819 -0.00000 -0.00000 -0.00000 -0.00001 3.10818 D59 1.02054 -0.00000 -0.00000 -0.00000 -0.00001 1.02053 D60 -3.12417 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13719 -0.00000 0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 -0.00000 0.00000 -0.00000 0.00045 D82 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92627 -0.00000 -0.00000 0.00002 0.00002 -2.92625 D90 0.21694 -0.00000 -0.00000 0.00002 0.00002 0.21696 D91 0.22998 -0.00000 -0.00000 0.00002 0.00001 0.22999 D92 -2.90999 -0.00000 -0.00000 0.00002 0.00001 -2.90998 D93 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 0.00000 -3.13067 D102 0.02398 -0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 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 0.000038 0.000004 NO Predicted change in Energy=-2.183893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700852 2.596255 2 9 0 -3.549679 -1.000756 1.766265 3 9 0 -6.991783 -0.957098 -1.399310 4 8 0 -0.814825 0.236797 -1.265378 5 7 0 -2.119597 2.019197 0.700791 6 7 0 1.555884 -1.052525 0.249816 7 7 0 -1.849202 2.725846 -0.421448 8 7 0 -3.659201 3.572165 0.623373 9 7 0 8.633524 0.989621 -1.670690 10 6 0 -1.514226 -0.222234 -0.134399 11 6 0 -0.878655 -1.580644 0.289015 12 6 0 -1.367568 0.817618 1.004285 13 6 0 -2.998775 -0.433034 -0.467701 14 6 0 -0.818992 -2.561765 -0.886271 15 6 0 0.489610 -1.408104 0.897899 16 6 0 -3.943031 -0.806600 0.487174 17 6 0 -3.470913 -0.247081 -1.766974 18 6 0 2.659178 -0.984087 1.074749 19 6 0 -5.286093 -0.989007 0.207882 20 6 0 -4.810042 -0.419449 -2.100341 21 6 0 -3.204267 2.529782 1.300493 22 6 0 2.417779 -1.300055 2.383191 23 6 0 -5.695324 -0.787511 -1.100868 24 6 0 3.954261 -0.573957 0.498315 25 6 0 -2.799566 3.644634 -0.422001 26 6 0 5.152429 -0.726651 1.207258 27 6 0 3.990790 -0.017052 -0.785949 28 6 0 6.357916 -0.324133 0.655491 29 6 0 5.190868 0.386968 -1.349308 30 6 0 6.380046 0.235783 -0.627382 31 6 0 7.626285 0.652400 -1.204477 32 1 0 -1.530046 -1.997424 1.061945 33 1 0 -0.313473 1.081805 1.108073 34 1 0 -1.735781 0.429444 1.952781 35 1 0 -0.160514 -2.178875 -1.666714 36 1 0 -1.815198 -2.714676 -1.308033 37 1 0 -0.436343 -3.526919 -0.546339 38 1 0 -1.012994 1.183542 -1.365876 39 1 0 -2.758173 0.034136 -2.532320 40 1 0 -5.982967 -1.275870 0.984899 41 1 0 -5.163916 -0.272660 -3.113438 42 1 0 -3.613691 2.120683 2.212694 43 1 0 3.102710 -1.306853 3.218044 44 1 0 -2.867110 4.390578 -1.200652 45 1 0 5.152887 -1.174194 2.194837 46 1 0 3.064550 0.097226 -1.336312 47 1 0 7.280878 -0.447156 1.210449 48 1 0 5.210566 0.819814 -2.343015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599721 4.266360 6.292705 0.000000 5 N 5.073767 3.507205 6.083334 2.957229 0.000000 6 N 2.560109 5.326262 8.705821 3.094903 4.811239 7 N 5.960518 4.643842 6.400502 2.824450 1.353472 8 N 7.159344 4.714849 5.975916 4.773105 2.188169 9 N 9.347972 12.814238 15.748447 9.486955 11.059547 10 C 3.851010 2.891658 5.669537 1.406764 2.467394 11 C 2.834448 3.106913 6.372565 2.392343 3.829928 12 C 3.663060 2.940869 6.368570 2.407124 1.449637 13 C 5.014879 2.369897 4.133600 2.419628 2.855130 14 C 3.920851 4.114529 6.398556 2.824127 5.019518 15 C 1.745012 4.151608 7.839121 3.014468 4.311984 16 C 5.234332 1.352219 3.588365 3.734407 3.369818 17 C 6.251438 3.613587 3.610516 2.746004 3.612746 18 C 2.534319 6.247270 9.963069 4.362963 5.656523 19 C 6.542722 2.333202 2.343813 4.864703 4.395332 20 C 7.400207 4.108172 2.353828 4.133954 4.586047 21 C 5.943021 3.577842 5.813135 4.189380 1.340465 22 C 1.715535 6.006724 10.147157 5.111135 5.868193 23 C 7.497852 3.587439 1.341132 4.989543 4.889724 24 C 3.981576 7.622269 11.115919 5.148992 6.607360 25 C 7.097794 5.189492 6.301250 4.032844 2.089274 26 C 4.705540 8.724352 12.422930 6.530718 7.789644 27 C 4.968968 8.021231 11.039783 4.836138 6.610109 28 C 6.079533 9.992601 13.521735 7.446650 8.795537 29 C 6.287216 9.382416 12.256672 6.008156 7.765950 30 C 6.759386 10.288732 13.447105 7.223102 8.785701 31 C 8.190408 11.681627 14.707697 8.451554 10.023991 32 H 2.775226 2.359731 6.080347 3.304500 4.075689 33 H 3.334289 3.904268 7.419159 2.568786 2.075251 34 H 3.346347 2.317431 6.386279 3.352883 2.059637 35 H 4.388051 4.965859 6.944817 2.534692 5.202586 36 H 4.787524 3.923934 5.467581 3.116691 5.151465 37 H 3.827501 4.628445 7.092625 3.850432 5.928582 38 H 5.212842 4.584347 6.350541 0.972470 2.488776 39 H 6.458624 4.491695 4.493296 2.328694 3.847240 40 H 6.949123 2.570430 2.608405 5.836231 5.085647 41 H 8.353035 5.191087 2.597650 4.752838 5.391552 42 H 5.823231 3.153852 5.825016 4.845582 2.128019 43 H 2.452409 6.815837 11.105902 6.150692 6.683686 44 H 8.043786 6.191525 6.756481 4.633569 3.130130 45 H 4.439173 8.714839 12.667203 7.041135 8.082014 46 H 4.898320 7.387799 10.111647 3.882533 5.892296 47 H 6.780114 10.858930 14.518255 8.493404 9.731987 48 H 7.108276 9.845941 12.367107 6.148703 8.027115 6 7 8 9 10 6 N 0.000000 7 N 5.130428 0.000000 8 N 6.980287 2.254773 0.000000 9 N 7.612601 10.698721 12.768843 0.000000 10 C 3.203526 2.980903 4.424093 10.334680 0.000000 11 C 2.491470 4.471305 5.864697 10.046305 1.558367 12 C 3.551511 2.430230 3.603360 10.354077 1.549000 13 C 4.652259 3.361872 4.203359 11.780556 1.536038 14 C 3.034557 5.407053 6.926104 10.128066 2.553834 15 C 1.297454 4.929529 6.487764 8.869615 2.547015 16 C 5.509527 4.205697 4.390067 12.886137 2.574282 17 C 5.475844 3.643992 4.509529 12.167830 2.548439 18 C 1.379296 6.027246 7.802889 6.864821 4.411322 19 C 6.842400 5.099844 4.860422 14.184490 3.864205 20 C 6.815353 4.634451 4.967498 13.524035 3.842684 21 C 6.049453 2.199937 1.323639 12.301761 3.533942 22 C 2.314179 6.502384 7.985310 7.766084 4.791724 23 C 7.380690 5.253374 5.111318 14.449871 4.328415 24 C 2.458250 6.739054 8.670108 5.389328 5.516194 25 C 6.440853 1.321879 1.355371 11.803553 4.085031 26 C 3.736044 7.974663 9.821688 4.831790 6.819001 27 C 2.841441 6.462341 8.566856 4.832301 5.547236 28 C 4.873873 8.821505 10.748246 3.509339 7.912328 29 C 4.224032 7.476220 9.610446 3.509752 6.841449 30 C 5.069690 8.600194 10.652807 2.595174 7.922900 31 C 6.470820 9.731246 11.799502 1.160001 9.244403 32 H 3.327965 4.961007 5.978793 10.940196 2.140744 33 H 2.964198 2.720435 4.198895 9.369033 2.164732 34 H 3.991414 3.305039 3.917086 10.998447 2.197747 35 H 2.808518 5.334664 7.110539 9.347432 2.830012 36 H 4.068641 5.512393 6.830450 11.091850 2.771330 37 H 3.274974 6.411617 7.883656 10.194400 3.500353 38 H 3.769562 1.992458 4.082284 9.653281 1.934936 39 H 5.247114 3.539395 4.825754 11.464123 2.713514 40 H 7.577895 5.922799 5.388324 15.027521 4.725740 41 H 7.554825 5.217775 5.568716 13.929976 4.711417 42 H 6.375472 3.227746 2.152861 12.897839 3.925030 43 H 3.356744 7.350510 8.732730 7.730681 5.807872 44 H 7.161991 2.101102 2.150413 12.002167 4.923944 45 H 4.091008 8.431163 10.131650 5.633758 7.126147 46 H 2.472611 5.647263 7.818209 5.649925 4.744665 47 H 5.836509 9.802519 11.669830 3.492126 8.900172 48 H 4.856453 7.560800 9.749239 3.492491 7.154487 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526764 2.528184 0.000000 14 C 1.532141 3.910930 3.075411 0.000000 15 C 1.507534 2.900736 3.870976 2.495323 0.000000 16 C 3.166830 3.088446 1.393901 3.837523 4.492083 17 C 3.567251 3.638340 1.394849 3.628510 4.912766 18 C 3.672808 4.412005 5.890267 4.293290 2.217677 19 C 4.447711 4.387823 2.448947 4.860631 5.831853 20 C 4.744807 4.797881 2.438521 4.689559 6.168727 21 C 4.829820 2.528380 3.456446 6.032854 5.414218 22 C 3.915454 4.551349 6.182101 4.770533 2.436310 23 C 5.075542 5.073222 2.792477 5.193519 6.529442 24 C 4.941084 5.523980 7.021237 5.352794 3.585984 25 C 5.612394 3.475187 4.082787 6.531279 6.171789 26 C 6.160069 6.703456 8.326694 6.588503 4.722496 27 C 5.226075 5.710833 7.009162 5.442393 4.126577 28 C 7.353984 7.817183 9.424494 7.674114 5.972501 29 C 6.587466 6.981256 8.277674 6.710279 5.511266 30 C 7.538430 7.938916 9.403993 7.727835 6.302863 31 C 8.919137 9.262576 10.705741 9.041837 7.719960 32 H 1.093361 2.820317 2.635203 2.149332 2.110265 33 H 2.842345 1.091642 3.462463 4.184324 2.624646 34 H 2.746496 1.088993 2.863173 4.224696 3.072739 35 H 2.167598 4.191681 3.541372 1.090545 2.755719 36 H 2.171107 4.245503 2.704238 1.092562 3.447522 37 H 2.163664 4.706020 4.018005 1.092473 2.726277 38 H 3.224505 2.424311 2.713552 3.780871 3.754881 39 H 3.755001 3.880104 2.130443 3.634364 4.939084 40 H 5.160537 5.068035 3.424298 5.641049 6.474512 41 H 5.625919 5.705840 3.422496 5.392461 7.024415 42 H 4.988065 2.864141 3.752881 6.272101 5.569390 43 H 4.950297 5.421945 7.181671 5.813773 3.495943 44 H 6.467500 4.458298 4.880757 7.254564 7.021125 45 H 6.338522 6.921060 8.607440 6.861627 4.845918 46 H 4.583209 5.063697 6.148136 4.728072 3.726665 47 H 8.289259 8.742870 10.415740 8.629930 6.866034 48 H 7.054672 7.380804 8.513502 7.064896 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630679 6.796807 0.000000 19 C 1.383869 2.783054 7.992423 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512649 4.146254 6.839460 4.231982 4.779346 22 C 6.655695 7.280750 1.367527 8.011140 8.550960 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900726 7.769916 1.475711 9.254230 9.142751 25 C 4.684826 4.171942 7.311854 5.296243 4.834832 26 C 9.124270 9.134444 2.510007 10.489534 10.501686 27 C 8.074017 7.529432 2.484058 9.380457 8.907536 28 C 10.313613 10.123248 3.780473 11.671562 11.503346 29 C 9.392837 8.694994 3.763681 10.681052 10.061439 30 C 10.435263 9.928404 4.269683 11.759956 11.305617 31 C 11.783015 11.147792 5.704832 13.092688 12.514537 32 H 2.751530 3.851421 4.310060 3.981735 4.821662 33 H 4.138271 4.472277 3.620176 5.461278 5.724231 34 H 2.923655 4.159922 4.699434 4.202546 5.157470 35 H 4.563969 3.834139 4.110207 5.585827 4.990162 36 H 3.375085 3.006833 5.356551 4.162096 3.855503 37 H 4.556879 4.632052 4.321594 5.525389 5.585744 38 H 3.997447 2.872094 4.913259 5.045400 4.186477 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647536 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413923 4.632974 7.091079 4.060341 5.146435 43 H 7.573002 8.317815 2.212377 8.918190 9.575194 44 H 5.569293 4.710964 8.037682 6.064271 5.265053 45 H 9.262126 9.535482 2.740315 10.628010 10.875576 46 H 7.297137 6.558681 2.673346 8.561407 7.928423 47 H 11.252931 11.158229 4.654763 12.618538 12.536045 48 H 9.718207 8.765738 4.630848 10.952569 10.099864 21 22 23 24 25 21 C 0.000000 22 C 6.888199 0.000000 23 C 4.793363 8.844422 0.000000 24 C 7.843546 2.537864 9.783531 0.000000 25 C 2.091330 7.716200 5.337619 8.016089 0.000000 26 C 8.969248 3.031489 11.090757 1.400543 9.219373 27 C 7.912550 3.763497 9.721810 1.400290 7.723299 28 C 9.999810 4.411581 12.189344 2.421708 10.038505 29 C 9.060430 4.946475 10.952182 2.422041 8.678671 30 C 10.041821 5.207870 12.127896 2.794155 9.794269 31 C 11.273876 6.619062 13.399602 4.229327 10.874930 32 H 4.832754 4.221059 4.846770 5.693994 5.970476 33 H 3.238881 3.841734 6.110489 4.618107 3.884569 34 H 2.644494 4.519788 5.146234 5.958093 4.136263 35 H 6.343516 4.880743 5.734997 4.918790 6.513613 36 H 6.019822 5.791752 4.337310 6.413442 6.495757 37 H 6.910558 4.656939 5.955564 5.393394 7.551917 38 H 3.704532 5.656321 5.087189 5.589065 3.184291 39 H 4.595400 7.261735 3.369126 7.389946 4.182207 40 H 4.722686 8.516357 2.161401 9.973863 6.027003 41 H 5.583609 9.420752 2.144272 9.812069 5.308406 42 H 1.080324 6.936076 4.875498 8.214261 3.150689 43 H 7.627236 1.079887 9.814688 2.942652 8.520799 44 H 3.135597 8.553204 5.900963 8.606056 1.080413 45 H 9.184842 2.744474 11.344377 2.162216 9.659734 46 H 7.222751 4.025595 8.807587 2.146609 6.914328 47 H 10.899932 5.074691 13.184833 3.404348 11.001045 48 H 9.327838 5.884771 11.093460 3.405004 8.708164 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803783 6.149490 8.073726 7.527958 8.391102 33 H 5.758163 4.829233 6.832929 6.067890 6.966401 34 H 7.024230 6.363460 8.231572 7.673595 8.518297 35 H 6.212571 4.762621 7.163981 5.943197 7.049092 36 H 7.669861 6.423337 8.738988 7.662041 8.736734 37 H 6.492378 5.654741 7.606851 6.901360 7.786376 38 H 6.948547 5.178379 7.790336 6.254815 7.490037 39 H 8.782988 6.971438 9.664035 8.044331 9.336835 40 H 11.151149 10.207662 12.381910 11.535516 12.559005 41 H 11.193815 9.449402 12.122709 10.524677 11.819562 42 H 9.271628 8.449255 10.384361 9.654734 10.559055 43 H 2.929377 4.299330 4.257791 5.300013 5.282799 44 H 9.813107 8.162719 10.524964 8.999000 10.153858 45 H 1.084255 3.402137 2.131733 3.872936 3.385096 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280823 3.311168 0.000000 34 H 9.882625 2.593377 1.778220 0.000000 35 H 8.298434 3.058451 4.284259 4.731336 0.000000 36 H 10.024447 2.492501 4.744051 4.530421 1.775870 37 H 9.105263 2.474292 4.898216 4.856640 1.774414 38 H 8.657096 4.034873 2.572957 3.479162 3.481821 39 H 10.487249 4.307467 4.508507 4.617108 3.520586 40 H 13.918452 4.511660 6.141414 4.677978 6.461225 41 H 12.964918 5.797727 6.571342 6.157242 5.546233 42 H 11.839340 4.756533 3.631927 2.540549 6.742436 43 H 6.622696 5.156363 4.672042 5.294017 5.938848 44 H 11.139359 6.907507 4.774856 5.187931 7.120435 45 H 4.583610 6.828086 6.012627 7.077005 6.644787 46 H 4.597284 5.590126 4.284327 5.828524 3.961166 47 H 2.675855 8.947501 7.747410 9.089534 8.164020 48 H 2.675816 8.060176 6.518716 8.176674 6.188540 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980325 4.815871 0.000000 39 H 3.153419 4.692135 2.393194 0.000000 40 H 4.969707 6.178750 6.022913 4.948357 0.000000 41 H 4.520712 6.287300 4.733355 2.493876 4.298097 42 H 6.245863 7.042955 4.521949 5.253642 4.319436 43 H 6.830312 5.623537 6.644804 8.319549 9.356143 44 H 7.183502 8.308040 3.708116 4.556731 6.825968 45 H 7.949680 6.654987 7.500380 9.294674 11.201854 46 H 5.632010 5.100464 4.219873 5.944621 9.440920 47 H 9.706853 8.492746 8.836569 10.724855 13.291622 48 H 7.932539 7.349130 6.310294 8.009615 11.864320 41 42 43 44 45 41 H 0.000000 42 H 6.041438 0.000000 43 H 10.463953 7.607153 0.000000 44 H 5.538940 4.166622 9.360788 0.000000 45 H 11.637310 9.365332 2.295164 10.335202 0.000000 46 H 8.426307 7.828712 4.766031 7.323652 4.294960 47 H 13.175710 11.237879 4.714510 11.497771 2.454781 48 H 10.460255 10.015701 6.315944 8.905291 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627137 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8964325723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8543167310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3447 3026. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003439 -0.000002504 2 9 0.000000369 -0.000002203 -0.000000589 3 9 -0.000000450 0.000002099 0.000000496 4 8 -0.000000257 0.000001782 0.000000611 5 7 0.000000272 -0.000000880 0.000003044 6 7 0.000000135 -0.000000027 -0.000001460 7 7 -0.000000459 0.000000236 0.000004151 8 7 -0.000000015 -0.000000577 0.000005455 9 7 -0.000000516 0.000001992 -0.000000506 10 6 -0.000000097 0.000000020 0.000000282 11 6 0.000000030 -0.000000054 -0.000001600 12 6 0.000000207 -0.000001277 0.000001318 13 6 -0.000000188 0.000000686 0.000000027 14 6 -0.000000173 0.000001001 -0.000003149 15 6 0.000000190 -0.000001772 -0.000001848 16 6 0.000000216 -0.000000564 0.000000335 17 6 -0.000000332 0.000002484 0.000000784 18 6 0.000000187 -0.000001521 -0.000001978 19 6 0.000000027 -0.000000134 0.000000048 20 6 -0.000000573 0.000002914 0.000000698 21 6 0.000000793 -0.000001947 0.000004344 22 6 0.000000637 -0.000003395 -0.000002217 23 6 -0.000000150 0.000001579 0.000000293 24 6 0.000000045 -0.000000765 -0.000001624 25 6 0.000000353 0.000000797 0.000005844 26 6 0.000000203 -0.000001749 -0.000002149 27 6 -0.000000238 0.000000763 -0.000000661 28 6 0.000000058 -0.000001119 -0.000001539 29 6 -0.000000460 0.000001577 -0.000000649 30 6 -0.000000239 0.000000617 -0.000000981 31 6 0.000000264 0.000001438 -0.000001039 32 1 0.000000283 -0.000001352 -0.000002158 33 1 0.000000324 -0.000001611 0.000001664 34 1 0.000000422 -0.000002679 0.000001093 35 1 -0.000000438 0.000002165 -0.000002717 36 1 -0.000000369 0.000001751 -0.000003072 37 1 -0.000000234 0.000000680 -0.000004455 38 1 -0.000000290 0.000001852 0.000001951 39 1 -0.000000552 0.000003386 0.000000806 40 1 0.000000181 -0.000001159 -0.000000176 41 1 -0.000000734 0.000004265 0.000000985 42 1 0.000000526 -0.000002826 0.000003875 43 1 0.000000713 -0.000004378 -0.000002309 44 1 -0.000000147 0.000001679 0.000006623 45 1 0.000000490 -0.000003097 -0.000002620 46 1 -0.000000295 0.000001617 -0.000000480 47 1 0.000000308 -0.000001818 -0.000002199 48 1 -0.000000483 0.000002962 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006623 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000615 RMS 0.000000139 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 81 DE= 8.64D-12 DEPred=-2.18D-11 R=-3.96D-01 Trust test=-3.96D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00149 0.00313 0.00362 0.00521 0.00617 Eigenvalues --- 0.00700 0.00916 0.01205 0.01462 0.01643 Eigenvalues --- 0.01703 0.01860 0.01991 0.02099 0.02102 Eigenvalues --- 0.02147 0.02160 0.02169 0.02198 0.02207 Eigenvalues --- 0.02213 0.02214 0.02244 0.02251 0.02274 Eigenvalues --- 0.02276 0.02291 0.02301 0.02334 0.02469 Eigenvalues --- 0.02515 0.02693 0.03197 0.03490 0.03888 Eigenvalues --- 0.05007 0.05174 0.05321 0.05555 0.05614 Eigenvalues --- 0.05689 0.06034 0.06539 0.06625 0.06846 Eigenvalues --- 0.07822 0.08368 0.08461 0.09333 0.12353 Eigenvalues --- 0.14616 0.14917 0.15414 0.15877 0.15964 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16036 0.16077 0.16151 0.16438 0.16904 Eigenvalues --- 0.17735 0.19566 0.21796 0.22003 0.22143 Eigenvalues --- 0.22777 0.23093 0.23337 0.23943 0.23989 Eigenvalues --- 0.24269 0.24715 0.24835 0.25011 0.25260 Eigenvalues --- 0.25445 0.25865 0.25957 0.26696 0.27234 Eigenvalues --- 0.28352 0.28988 0.29892 0.30665 0.31980 Eigenvalues --- 0.32563 0.32638 0.33764 0.34516 0.34521 Eigenvalues --- 0.34546 0.34669 0.34701 0.34857 0.35115 Eigenvalues --- 0.35444 0.35495 0.35548 0.35600 0.35643 Eigenvalues --- 0.35732 0.35812 0.36044 0.36078 0.36231 Eigenvalues --- 0.36389 0.40451 0.41452 0.42045 0.42609 Eigenvalues --- 0.43108 0.43546 0.44080 0.45968 0.46120 Eigenvalues --- 0.46558 0.46834 0.47463 0.47752 0.47915 Eigenvalues --- 0.47975 0.49144 0.49717 0.49964 0.52009 Eigenvalues --- 0.52423 0.53544 0.55171 0.56403 0.61268 Eigenvalues --- 0.64025 0.65363 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.14599330D-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= 1.49209253D-03 Quartic linear search produced a step of -0.50564. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 0.00000 2.64439 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 -0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 -0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 0.00000 1.94513 A16 1.96074 -0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 -0.00000 0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89677 0.00000 0.00000 -0.00000 0.00000 1.89677 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 -0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 -0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 0.00000 2.03145 A30 1.92585 0.00000 -0.00000 0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 -0.00000 0.00000 0.00000 2.18403 A39 2.08221 -0.00000 0.00000 -0.00000 0.00000 2.08221 A40 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 -0.00000 0.00000 0.00000 2.06024 A44 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 -0.00000 0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 -0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 -0.00000 0.00000 0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.994318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763377 -1.700869 2.596247 2 9 0 -3.549676 -1.000749 1.766267 3 9 0 -6.991791 -0.957068 -1.399296 4 8 0 -0.814825 0.236785 -1.265387 5 7 0 -2.119583 2.019189 0.700788 6 7 0 1.555882 -1.052540 0.249810 7 7 0 -1.849195 2.725833 -0.421455 8 7 0 -3.659173 3.572171 0.623387 9 7 0 8.633512 0.989660 -1.670675 10 6 0 -1.514225 -0.222245 -0.134405 11 6 0 -0.878658 -1.580657 0.289005 12 6 0 -1.367558 0.817607 1.004278 13 6 0 -2.998776 -0.433037 -0.467703 14 6 0 -0.818996 -2.561776 -0.886283 15 6 0 0.489607 -1.408121 0.897891 16 6 0 -3.943031 -0.806593 0.487177 17 6 0 -3.470916 -0.247083 -1.766975 18 6 0 2.659174 -0.984098 1.074745 19 6 0 -5.286096 -0.988988 0.207889 20 6 0 -4.810047 -0.419441 -2.100337 21 6 0 -3.204240 2.529785 1.300503 22 6 0 2.417773 -1.300069 2.383187 23 6 0 -5.695329 -0.787492 -1.100860 24 6 0 3.954256 -0.573961 0.498315 25 6 0 -2.799550 3.644631 -0.421997 26 6 0 5.152420 -0.726621 1.207271 27 6 0 3.990788 -0.017079 -0.785959 28 6 0 6.357905 -0.324094 0.655508 29 6 0 5.190864 0.386950 -1.349315 30 6 0 6.380038 0.235799 -0.627375 31 6 0 7.626275 0.652428 -1.204466 32 1 0 -1.530050 -1.997437 1.061934 33 1 0 -0.313461 1.081789 1.108062 34 1 0 -1.735769 0.429434 1.952775 35 1 0 -0.160519 -2.178885 -1.666725 36 1 0 -1.815203 -2.714686 -1.308044 37 1 0 -0.436347 -3.526931 -0.546353 38 1 0 -1.012994 1.183530 -1.365885 39 1 0 -2.758177 0.034126 -2.532324 40 1 0 -5.982969 -1.275844 0.984909 41 1 0 -5.163924 -0.272652 -3.113433 42 1 0 -3.613657 2.120692 2.212710 43 1 0 3.102702 -1.306866 3.218042 44 1 0 -2.867097 4.390575 -1.200649 45 1 0 5.152877 -1.174145 2.194860 46 1 0 3.064551 0.097173 -1.336333 47 1 0 7.280864 -0.447090 1.210477 48 1 0 5.210565 0.819779 -2.343029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447636 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599721 4.266359 6.292705 0.000000 5 N 5.073761 3.507197 6.083327 2.957229 0.000000 6 N 2.560109 5.326260 8.705824 3.094904 4.811231 7 N 5.960516 4.643832 6.400487 2.824448 1.353472 8 N 7.159335 4.714845 5.975919 4.773111 2.188169 9 N 9.347973 12.814226 15.748445 9.486947 11.059514 10 C 3.851008 2.891658 5.669537 1.406765 2.467394 11 C 2.834448 3.106917 6.372568 2.392342 3.829928 12 C 3.663055 2.940865 6.368567 2.407124 1.449637 13 C 5.014876 2.369897 4.133600 2.419628 2.855129 14 C 3.920852 4.114540 6.398568 2.824125 5.019518 15 C 1.745011 4.151607 7.839122 3.014470 4.311981 16 C 5.234328 1.352219 3.588365 3.734406 3.369812 17 C 6.251435 3.613587 3.610516 2.746005 3.612748 18 C 2.534319 6.247263 9.963069 4.362962 5.656509 19 C 6.542718 2.333202 2.343813 4.864702 4.395325 20 C 7.400204 4.108172 2.353828 4.133954 4.586046 21 C 5.943010 3.577839 5.813141 4.189385 1.340465 22 C 1.715535 6.006716 10.147154 5.111135 5.868180 23 C 7.497849 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622261 11.115919 5.148989 6.607341 25 C 7.097790 5.189484 6.301240 4.032847 2.089274 26 C 4.705541 8.724340 12.422929 6.530712 7.789611 27 C 4.968969 8.021226 11.039783 4.836136 6.610102 28 C 6.079533 9.992588 13.521733 7.446642 8.795501 29 C 6.287216 9.382409 12.256671 6.008153 7.765937 30 C 6.759386 10.288722 13.447104 7.223095 8.785673 31 C 8.190409 11.681615 14.707695 8.451547 10.023961 32 H 2.775225 2.359737 6.080349 3.304500 4.075691 33 H 3.334286 3.904265 7.419156 2.568785 2.075251 34 H 3.346338 2.317427 6.386278 3.352882 2.059637 35 H 4.388054 4.965866 6.944828 2.534689 5.202584 36 H 4.787524 3.923947 5.467596 3.116690 5.151468 37 H 3.827502 4.628458 7.092641 3.850430 5.928582 38 H 5.212844 4.584343 6.350534 0.972470 2.488776 39 H 6.458622 4.491695 4.493296 2.328695 3.847245 40 H 6.949118 2.570430 2.608405 5.836231 5.085638 41 H 8.353032 5.191088 2.597651 4.752838 5.391551 42 H 5.823217 3.153855 5.825031 4.845588 2.128019 43 H 2.452408 6.815827 11.105897 6.150691 6.683672 44 H 8.043783 6.191516 6.756468 4.633571 3.130130 45 H 4.439173 8.714826 12.667204 7.041129 8.081974 46 H 4.898321 7.387798 10.111647 3.882536 5.892305 47 H 6.780114 10.858915 14.518253 8.493395 9.731944 48 H 7.108276 9.845936 12.367106 6.148700 8.027109 6 7 8 9 10 6 N 0.000000 7 N 5.130424 0.000000 8 N 6.980280 2.254773 0.000000 9 N 7.612602 10.698692 12.768798 0.000000 10 C 3.203524 2.980900 4.424098 10.334670 0.000000 11 C 2.491470 4.471303 5.864701 10.046306 1.558367 12 C 3.551502 2.430230 3.603360 10.354051 1.549000 13 C 4.652259 3.361864 4.203367 11.780549 1.536038 14 C 3.034558 5.407050 6.926111 10.128074 2.553834 15 C 1.297454 4.929528 6.487761 8.869616 2.547014 16 C 5.509526 4.205686 4.390068 12.886128 2.574282 17 C 5.475845 3.643986 4.509543 12.167826 2.548439 18 C 1.379296 6.027238 7.802873 6.864822 4.411318 19 C 6.842401 5.099829 4.860421 14.184483 3.864204 20 C 6.815355 4.634441 4.967510 13.524033 3.842684 21 C 6.049443 2.199937 1.323639 12.301718 3.533947 22 C 2.314179 6.502378 7.985292 7.766085 4.791720 23 C 7.380692 5.253360 5.111323 14.449867 4.328415 24 C 2.458250 6.739041 8.670084 5.389329 5.516188 25 C 6.440848 1.321879 1.355371 11.803516 4.085033 26 C 3.736047 7.974635 9.821645 4.831790 6.818992 27 C 2.841438 6.462340 8.566848 4.832301 5.547232 28 C 4.873875 8.821474 10.748199 3.509340 7.912317 29 C 4.224030 7.476212 9.610429 3.509752 6.841443 30 C 5.069690 8.600171 10.652771 2.595174 7.922891 31 C 6.470820 9.731221 11.799461 1.160001 9.244394 32 H 3.327965 4.961006 5.978798 10.940197 2.140745 33 H 2.964186 2.720438 4.198893 9.369002 2.164731 34 H 3.991403 3.305039 3.917085 10.998420 2.197747 35 H 2.808521 5.334659 7.110544 9.347442 2.830011 36 H 4.068643 5.512390 6.830463 11.091859 2.771332 37 H 3.274975 6.411614 7.883663 10.194413 3.500353 38 H 3.769563 1.992456 4.082288 9.653268 1.934936 39 H 5.247115 3.539393 4.825772 11.464121 2.713514 40 H 7.577896 5.922784 5.388319 15.027514 4.725740 41 H 7.554828 5.217766 5.568731 13.929976 4.711417 42 H 6.375461 3.227746 2.152861 12.897793 3.925037 43 H 3.356744 7.350502 8.732708 7.730682 5.807867 44 H 7.161988 2.101102 2.150413 12.002131 4.923946 45 H 4.091012 8.431130 10.131598 5.633758 7.126138 46 H 2.472605 5.647279 7.818221 5.649924 4.744665 47 H 5.836512 9.802481 11.669771 3.492127 8.900160 48 H 4.856450 7.560800 9.749233 3.492491 7.154483 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900732 3.870975 2.495323 0.000000 16 C 3.166833 3.088443 1.393901 3.837533 4.492083 17 C 3.567251 3.638341 1.394849 3.628512 4.912766 18 C 3.672808 4.411992 5.890264 4.293293 2.217677 19 C 4.447715 4.387820 2.448947 4.860643 5.831854 20 C 4.744808 4.797880 2.438521 4.689565 6.168728 21 C 4.829823 2.528380 3.456455 6.032861 5.414214 22 C 3.915454 4.551337 6.182097 4.770536 2.436309 23 C 5.075545 5.073219 2.792477 5.193530 6.529443 24 C 4.941083 5.523963 7.021232 5.352799 3.585984 25 C 5.612396 3.475188 4.082787 6.531282 6.171788 26 C 6.160072 6.703429 8.326687 6.588518 4.722498 27 C 5.226072 5.710825 7.009159 5.442387 4.126575 28 C 7.353986 7.817154 9.424487 7.674129 5.972503 29 C 6.587463 6.981244 8.277670 6.710276 5.511264 30 C 7.538430 7.938893 9.403987 7.727842 6.302863 31 C 8.919137 9.262552 10.705735 9.041845 7.719961 32 H 1.093361 2.820319 2.635203 2.149332 2.110265 33 H 2.842344 1.091642 3.462462 4.184321 2.624642 34 H 2.746495 1.088993 2.863173 4.224697 3.072733 35 H 2.167598 4.191678 3.541375 1.090545 2.755721 36 H 2.171107 4.245505 2.704245 1.092562 3.447522 37 H 2.163665 4.706019 4.018010 1.092473 2.726277 38 H 3.224506 2.424312 2.713549 3.780869 3.754883 39 H 3.754999 3.880106 2.130443 3.634361 4.939084 40 H 5.160542 5.068031 3.424298 5.641064 6.474513 41 H 5.625920 5.705839 3.422496 5.392466 7.024416 42 H 4.988070 2.864141 3.752896 6.272112 5.569385 43 H 4.950297 5.421933 7.181665 5.813776 3.495943 44 H 6.467501 4.458298 4.880756 7.254566 7.021126 45 H 6.338529 6.921028 8.607434 6.861649 4.845922 46 H 4.583202 5.063702 6.148136 4.728054 3.726662 47 H 8.289263 8.742836 10.415732 8.629950 6.866037 48 H 7.054667 7.380797 8.513499 7.064887 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796806 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512653 4.146268 6.839442 4.231985 4.779359 22 C 6.655690 7.280748 1.367527 8.011136 8.550958 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900721 7.769915 1.475711 9.254227 9.142751 25 C 4.684820 4.171946 7.311843 5.296234 4.834832 26 C 9.124263 9.134442 2.510007 10.489529 10.501685 27 C 8.074014 7.529431 2.484058 9.380454 8.907536 28 C 10.313604 10.123245 3.780473 11.671556 11.503345 29 C 9.392832 8.694992 3.763681 10.681048 10.061438 30 C 10.435256 9.928402 4.269683 11.759951 11.305616 31 C 11.783007 11.147789 5.704833 13.092682 12.514536 32 H 2.751533 3.851419 4.310060 3.981739 4.821661 33 H 4.138268 4.472277 3.620160 5.461275 5.724230 34 H 2.923653 4.159923 4.699418 4.202544 5.157470 35 H 4.563977 3.834141 4.110212 5.585837 4.990168 36 H 3.375099 3.006837 5.356554 4.162113 3.855511 37 H 4.556891 4.632054 4.321598 5.525404 5.585751 38 H 3.997442 2.872091 4.913258 5.045394 4.186472 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413934 4.632993 7.091057 4.060354 5.146455 43 H 7.572995 8.317811 2.212378 8.918183 9.575191 44 H 5.569285 4.710966 8.037674 6.064259 5.265050 45 H 9.262118 9.535481 2.740316 10.628005 10.875576 46 H 7.297136 6.558681 2.673346 8.561406 7.928423 47 H 11.252921 11.158226 4.654763 12.618531 12.536044 48 H 9.718203 8.765737 4.630848 10.952566 10.099863 21 22 23 24 25 21 C 0.000000 22 C 6.888179 0.000000 23 C 4.793370 8.844419 0.000000 24 C 7.843521 2.537865 9.783530 0.000000 25 C 2.091330 7.716189 5.337612 8.016071 0.000000 26 C 8.969205 3.031487 11.090755 1.400543 9.219338 27 C 7.912539 3.763499 9.721809 1.400290 7.723295 28 C 9.999763 4.411580 12.189341 2.421708 10.038465 29 C 9.060411 4.946477 10.952181 2.422041 8.678660 30 C 10.041786 5.207871 12.127894 2.794155 9.794241 31 C 11.273837 6.619063 13.399599 4.229328 10.874896 32 H 4.832760 4.221059 4.846772 5.693994 5.970479 33 H 3.238877 3.841723 6.110487 4.618085 3.884569 34 H 2.644493 4.519773 5.146233 5.958074 4.136262 35 H 6.343521 4.880748 5.735007 4.918796 6.513614 36 H 6.019835 5.791754 4.337324 6.413447 6.495762 37 H 6.910566 4.656944 5.955577 5.393400 7.551920 38 H 3.704536 5.656321 5.087183 5.589060 3.184294 39 H 4.595417 7.261734 3.369126 7.389946 4.182217 40 H 4.722684 8.516351 2.161401 9.973859 6.026990 41 H 5.583623 9.420751 2.144272 9.812070 5.308408 42 H 1.080324 6.936052 4.875514 8.214233 3.150689 43 H 7.627212 1.079887 9.814683 2.942654 8.520786 44 H 3.135597 8.553195 5.900952 8.606041 1.080414 45 H 9.184790 2.744470 11.344375 2.162216 9.659692 46 H 7.222759 4.025598 8.807587 2.146609 6.914344 47 H 10.899876 5.074689 13.184830 3.404349 11.000996 48 H 9.327829 5.884773 11.093459 3.405005 8.708163 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149487 8.073729 7.527956 8.391103 33 H 5.758129 4.829223 6.832894 6.067875 6.966374 34 H 7.024200 6.363450 8.231541 7.673582 8.518274 35 H 6.212588 4.762615 7.163998 5.943194 7.049101 36 H 7.669875 6.423332 8.739003 7.662038 8.736741 37 H 6.492400 5.654733 7.606872 6.901357 7.786386 38 H 6.948535 5.178380 7.790322 6.254812 7.490027 39 H 8.782987 6.971438 9.664034 8.044331 9.336834 40 H 11.151143 10.207659 12.381903 11.535512 12.559000 41 H 11.193817 9.449403 12.122711 10.524677 11.819563 42 H 9.271581 8.449241 10.384311 9.654713 10.559017 43 H 2.929374 4.299334 4.257789 5.300017 5.282800 44 H 9.813074 8.162718 10.524927 8.998992 10.153832 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280794 3.311171 0.000000 34 H 9.882599 2.593380 1.778220 0.000000 35 H 8.298444 3.058451 4.284254 4.731334 0.000000 36 H 10.024455 2.492500 4.744051 4.530424 1.775870 37 H 9.105275 2.474293 4.898213 4.856641 1.774414 38 H 8.657084 4.034874 2.572958 3.479163 3.481817 39 H 10.487247 4.307463 4.508508 4.617110 3.520583 40 H 13.918446 4.511665 6.141410 4.677975 6.461237 41 H 12.964919 5.797725 6.571341 6.157243 5.546238 42 H 11.839297 4.756542 3.631922 2.540548 6.742443 43 H 6.622698 5.156363 4.672029 5.294000 5.938853 44 H 11.139327 6.907509 4.774857 5.187931 7.120435 45 H 4.583610 6.828093 6.012589 7.076971 6.644811 46 H 4.597284 5.590120 4.284333 5.828525 3.961146 47 H 2.675855 8.947505 7.747370 9.089498 8.164042 48 H 2.675816 8.060172 6.518707 8.176665 6.188530 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815869 0.000000 39 H 3.153415 4.692132 2.393193 0.000000 40 H 4.969726 6.178768 6.022907 4.948357 0.000000 41 H 4.520718 6.287306 4.733350 2.493876 4.298097 42 H 6.245881 7.042966 4.521954 5.253661 4.319444 43 H 6.830315 5.623542 6.644803 8.319547 9.356135 44 H 7.183505 8.308041 3.708118 4.556739 6.825953 45 H 7.949701 6.655019 7.500367 9.294674 11.201848 46 H 5.631994 5.100440 4.219884 5.944622 9.440920 47 H 9.706873 8.492775 8.836552 10.724853 13.291613 48 H 7.932531 7.349119 6.310294 8.009614 11.864317 41 42 43 44 45 41 H 0.000000 42 H 6.041459 0.000000 43 H 10.463951 7.607123 0.000000 44 H 5.538939 4.166622 9.360777 0.000000 45 H 11.637313 9.365276 2.295155 10.335161 0.000000 46 H 8.426308 7.828717 4.766038 7.323671 4.294960 47 H 13.175712 11.237818 4.714506 11.497723 2.454780 48 H 10.460255 10.015689 6.315949 8.905292 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971697825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550539467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3507 2981. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000003440 -0.000002312 2 9 0.000000378 -0.000002232 -0.000000417 3 9 -0.000000371 0.000002033 0.000000474 4 8 -0.000000245 0.000001732 0.000000526 5 7 0.000000152 -0.000000971 0.000003418 6 7 0.000000181 -0.000000052 -0.000001648 7 7 -0.000000040 0.000000579 0.000004054 8 7 0.000000226 -0.000000861 0.000005618 9 7 -0.000000329 0.000001920 -0.000000591 10 6 -0.000000055 0.000000209 0.000000105 11 6 0.000000039 -0.000000304 -0.000001712 12 6 0.000000328 -0.000001323 0.000001411 13 6 -0.000000130 0.000000602 0.000000291 14 6 -0.000000224 0.000001067 -0.000003081 15 6 0.000000126 -0.000001595 -0.000001852 16 6 0.000000070 -0.000000548 0.000000035 17 6 -0.000000467 0.000002545 0.000000607 18 6 0.000000224 -0.000001621 -0.000001852 19 6 0.000000015 -0.000000162 0.000000005 20 6 -0.000000496 0.000002897 0.000000699 21 6 0.000000405 -0.000001664 0.000004211 22 6 0.000000547 -0.000003275 -0.000002223 23 6 -0.000000201 0.000001530 0.000000438 24 6 0.000000065 -0.000000736 -0.000001556 25 6 -0.000000021 0.000000767 0.000005725 26 6 0.000000199 -0.000001761 -0.000002076 27 6 -0.000000177 0.000000836 -0.000000721 28 6 0.000000163 -0.000001063 -0.000001789 29 6 -0.000000298 0.000001612 -0.000000583 30 6 -0.000000158 0.000000587 -0.000001055 31 6 -0.000000218 0.000001392 -0.000000819 32 1 0.000000245 -0.000001350 -0.000002150 33 1 0.000000373 -0.000001577 0.000001662 34 1 0.000000419 -0.000002640 0.000001107 35 1 -0.000000432 0.000002172 -0.000002713 36 1 -0.000000366 0.000001775 -0.000003068 37 1 -0.000000250 0.000000688 -0.000004450 38 1 -0.000000282 0.000001806 0.000001972 39 1 -0.000000531 0.000003431 0.000000831 40 1 0.000000211 -0.000001185 -0.000000195 41 1 -0.000000726 0.000004234 0.000000976 42 1 0.000000597 -0.000002868 0.000003757 43 1 0.000000705 -0.000004408 -0.000002350 44 1 -0.000000120 0.000001644 0.000006622 45 1 0.000000484 -0.000003136 -0.000002660 46 1 -0.000000334 0.000001669 -0.000000464 47 1 0.000000291 -0.000001894 -0.000002220 48 1 -0.000000505 0.000002938 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001827 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 0.000000051 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= -1.86D-11 DEPred=-2.99D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00194 0.00308 0.00357 0.00474 0.00539 Eigenvalues --- 0.00633 0.00920 0.01206 0.01474 0.01637 Eigenvalues --- 0.01695 0.01853 0.01982 0.02098 0.02101 Eigenvalues --- 0.02146 0.02161 0.02165 0.02196 0.02206 Eigenvalues --- 0.02212 0.02213 0.02243 0.02250 0.02271 Eigenvalues --- 0.02275 0.02289 0.02304 0.02332 0.02472 Eigenvalues --- 0.02514 0.02688 0.03009 0.03584 0.03895 Eigenvalues --- 0.04975 0.05192 0.05314 0.05560 0.05614 Eigenvalues --- 0.05695 0.06034 0.06513 0.06559 0.06814 Eigenvalues --- 0.07606 0.08370 0.08433 0.09295 0.12352 Eigenvalues --- 0.14595 0.14991 0.15447 0.15861 0.15970 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16039 0.16091 0.16154 0.16394 0.16890 Eigenvalues --- 0.17678 0.19671 0.21419 0.21927 0.22167 Eigenvalues --- 0.22788 0.23102 0.23277 0.23910 0.24076 Eigenvalues --- 0.24224 0.24709 0.24844 0.25015 0.25240 Eigenvalues --- 0.25559 0.25863 0.26029 0.26621 0.27364 Eigenvalues --- 0.28369 0.28985 0.29897 0.30464 0.31999 Eigenvalues --- 0.32547 0.32601 0.33881 0.34509 0.34517 Eigenvalues --- 0.34540 0.34672 0.34746 0.34868 0.35126 Eigenvalues --- 0.35448 0.35495 0.35540 0.35594 0.35645 Eigenvalues --- 0.35736 0.35814 0.36041 0.36067 0.36221 Eigenvalues --- 0.36424 0.40397 0.41468 0.41964 0.42608 Eigenvalues --- 0.43151 0.43583 0.44069 0.46020 0.46131 Eigenvalues --- 0.46569 0.46835 0.47550 0.47763 0.47913 Eigenvalues --- 0.47964 0.49159 0.49660 0.50015 0.52168 Eigenvalues --- 0.52543 0.53537 0.55150 0.56418 0.61358 Eigenvalues --- 0.64101 0.65452 1.28736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.61129765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93744101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 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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=-1.643818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700870 2.596254 2 9 0 -3.549675 -1.000747 1.766269 3 9 0 -6.991789 -0.957077 -1.399295 4 8 0 -0.814822 0.236777 -1.265388 5 7 0 -2.119581 2.019192 0.700777 6 7 0 1.555879 -1.052531 0.249818 7 7 0 -1.849185 2.725834 -0.421467 8 7 0 -3.659175 3.572170 0.623357 9 7 0 8.633509 0.989660 -1.670680 10 6 0 -1.514223 -0.222246 -0.134405 11 6 0 -0.878658 -1.580656 0.289016 12 6 0 -1.367558 0.817610 1.004274 13 6 0 -2.998774 -0.433039 -0.467702 14 6 0 -0.818998 -2.561786 -0.886264 15 6 0 0.489607 -1.408118 0.897899 16 6 0 -3.943030 -0.806594 0.487179 17 6 0 -3.470915 -0.247085 -1.766974 18 6 0 2.659174 -0.984093 1.074750 19 6 0 -5.286094 -0.988992 0.207891 20 6 0 -4.810046 -0.419446 -2.100336 21 6 0 -3.204245 2.529786 1.300480 22 6 0 2.417776 -1.300068 2.383191 23 6 0 -5.695328 -0.787498 -1.100858 24 6 0 3.954255 -0.573954 0.498318 25 6 0 -2.799542 3.644630 -0.422019 26 6 0 5.152426 -0.726666 1.207251 27 6 0 3.990777 -0.017021 -0.785934 28 6 0 6.357910 -0.324140 0.655486 29 6 0 5.190853 0.387008 -1.349291 30 6 0 6.380034 0.235805 -0.627376 31 6 0 7.626271 0.652431 -1.204469 32 1 0 -1.530051 -1.997428 1.061949 33 1 0 -0.313461 1.081791 1.108060 34 1 0 -1.735773 0.429441 1.952771 35 1 0 -0.160516 -2.178904 -1.666708 36 1 0 -1.815205 -2.714694 -1.308027 37 1 0 -0.436356 -3.526940 -0.546324 38 1 0 -1.012988 1.183522 -1.365889 39 1 0 -2.758176 0.034124 -2.532323 40 1 0 -5.982967 -1.275848 0.984911 41 1 0 -5.163923 -0.272657 -3.113432 42 1 0 -3.613669 2.120694 2.212684 43 1 0 3.102708 -1.306867 3.218044 44 1 0 -2.867083 4.390572 -1.200673 45 1 0 5.152888 -1.174233 2.194820 46 1 0 3.064534 0.097270 -1.336289 47 1 0 7.280876 -0.447178 1.210435 48 1 0 5.210546 0.819876 -2.342989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599726 4.266360 6.292705 0.000000 5 N 5.073772 3.507203 6.083328 2.957228 0.000000 6 N 2.560109 5.326255 8.705821 3.094897 4.811221 7 N 5.960524 4.643841 6.400496 2.824449 1.353472 8 N 7.159348 4.714849 5.975911 4.773106 2.188169 9 N 9.347972 12.814222 15.748440 9.486941 11.059506 10 C 3.851014 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372568 2.392344 3.829927 12 C 3.663065 2.940866 6.368566 2.407124 1.449637 13 C 5.014881 2.369896 4.133600 2.419629 2.855128 14 C 3.920845 4.114531 6.398566 2.824129 5.019519 15 C 1.745011 4.151604 7.839122 3.014470 4.311980 16 C 5.234332 1.352219 3.588364 3.734407 3.369815 17 C 6.251441 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247261 9.963067 4.362960 5.656507 19 C 6.542721 2.333202 2.343813 4.864703 4.395328 20 C 7.400209 4.108172 2.353828 4.133955 4.586042 21 C 5.943024 3.577841 5.813131 4.189380 1.340465 22 C 1.715535 6.006718 10.147156 5.111137 5.868187 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622258 11.115916 5.148984 6.607335 25 C 7.097800 5.189492 6.301246 4.032846 2.089274 26 C 4.705541 8.724344 12.422927 6.530713 7.789630 27 C 4.968966 8.021214 11.039777 4.836122 6.610064 28 C 6.079533 9.992591 13.521731 7.446642 8.795517 29 C 6.287214 9.382398 12.256664 6.008140 7.765903 30 C 6.759385 10.288718 13.447099 7.223089 8.785665 31 C 8.190408 11.681612 14.707690 8.451541 10.023953 32 H 2.775224 2.359730 6.080349 3.304500 4.075688 33 H 3.334293 3.904265 7.419156 2.568787 2.075252 34 H 3.346351 2.317426 6.386273 3.352882 2.059637 35 H 4.388045 4.965862 6.944830 2.534697 5.202589 36 H 4.787520 3.923939 5.467593 3.116691 5.151467 37 H 3.827492 4.628444 7.092635 3.850436 5.928582 38 H 5.212848 4.584346 6.350539 0.972470 2.488774 39 H 6.458627 4.491694 4.493296 2.328694 3.847236 40 H 6.949121 2.570430 2.608404 5.836232 5.085644 41 H 8.353037 5.191087 2.597651 4.752838 5.391547 42 H 5.823233 3.153851 5.825012 4.845582 2.128019 43 H 2.452409 6.815831 11.105901 6.150694 6.683682 44 H 8.043792 6.191526 6.756479 4.633571 3.130130 45 H 4.439175 8.714836 12.667202 7.041133 8.082014 46 H 4.898316 7.387778 10.111639 3.882511 5.892238 47 H 6.780116 10.858923 14.518252 8.493398 9.731974 48 H 7.108273 9.845920 12.367098 6.148682 8.027056 6 7 8 9 10 6 N 0.000000 7 N 5.130412 0.000000 8 N 6.980270 2.254773 0.000000 9 N 7.612601 10.698678 12.768791 0.000000 10 C 3.203519 2.980902 4.424094 10.334666 0.000000 11 C 2.491470 4.471304 5.864697 10.046305 1.558367 12 C 3.551495 2.430230 3.603360 10.354048 1.549000 13 C 4.652255 3.361870 4.203360 11.780545 1.536038 14 C 3.034563 5.407055 6.926108 10.128078 2.553836 15 C 1.297454 4.929527 6.487760 8.869615 2.547014 16 C 5.509522 4.205695 4.390067 12.886125 2.574282 17 C 5.475843 3.643988 4.509527 12.167822 2.548439 18 C 1.379295 6.027232 7.802872 6.864821 4.411316 19 C 6.842397 5.099840 4.860420 14.184479 3.864204 20 C 6.815352 4.634445 4.967495 13.524029 3.842684 21 C 6.049435 2.199936 1.323639 12.301715 3.533942 22 C 2.314179 6.502381 7.985302 7.766083 4.791724 23 C 7.380689 5.253369 5.111315 14.449863 4.328415 24 C 2.458250 6.739030 8.670080 5.389328 5.516184 25 C 6.440837 1.321879 1.355371 11.803502 4.085033 26 C 3.736042 7.974650 9.821671 4.831790 6.818995 27 C 2.841441 6.462295 8.566805 4.832301 5.547219 28 C 4.873871 8.821484 10.748221 3.509339 7.912320 29 C 4.224032 7.476169 9.610389 3.509752 6.841431 30 C 5.069689 8.600157 10.652764 2.595174 7.922886 31 C 6.470819 9.731206 11.799454 1.160001 9.244390 32 H 3.327965 4.961005 5.978792 10.940196 2.140744 33 H 2.964176 2.720437 4.198896 9.368999 2.164731 34 H 3.991399 3.305040 3.917085 10.998420 2.197746 35 H 2.808523 5.334668 7.110546 9.347443 2.830015 36 H 4.068645 5.512394 6.830456 11.091860 2.771331 37 H 3.274988 6.411619 7.883659 10.194424 3.500354 38 H 3.769552 1.992457 4.082284 9.653257 1.934936 39 H 5.247113 3.539390 4.825752 11.464116 2.713513 40 H 7.577892 5.922796 5.388322 15.027510 4.725740 41 H 7.554826 5.217769 5.568712 13.929972 4.711417 42 H 6.375455 3.227746 2.152861 12.897794 3.925031 43 H 3.356744 7.350507 8.732723 7.730680 5.807871 44 H 7.161975 2.101102 2.150413 12.002113 4.923946 45 H 4.091005 8.431163 10.131648 5.633759 7.126146 46 H 2.472613 5.647202 7.818146 5.649925 4.744643 47 H 5.836507 9.802506 11.669812 3.492125 8.900166 48 H 4.856453 7.560736 9.749168 3.492492 7.154466 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837528 4.492082 17 C 3.567254 3.638338 1.394849 3.628520 4.912768 18 C 3.672808 4.411991 5.890263 4.293293 2.217677 19 C 4.447712 4.387820 2.448947 4.860638 5.831853 20 C 4.744810 4.797878 2.438521 4.689569 6.168729 21 C 4.829819 2.528380 3.456446 6.032856 5.414213 22 C 3.915454 4.551344 6.182100 4.770532 2.436309 23 C 5.075545 5.073218 2.792477 5.193528 6.529443 24 C 4.941083 5.523959 7.021230 5.352802 3.585983 25 C 5.612395 3.475188 4.082789 6.531284 6.171787 26 C 6.160067 6.703445 8.326689 6.588503 4.722494 27 C 5.226076 5.710797 7.009149 5.442410 4.126577 28 C 7.353982 7.817167 9.424487 7.674116 5.972500 29 C 6.587466 6.981220 8.277661 6.710297 5.511265 30 C 7.538429 7.938889 9.403983 7.727845 6.302862 31 C 8.919136 9.262547 10.705730 9.041848 7.719960 32 H 1.093361 2.820314 2.635203 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184321 2.624639 34 H 2.746492 1.088993 2.863169 4.224694 3.072734 35 H 2.167598 4.191681 3.541380 1.090545 2.755718 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726278 38 H 3.224506 2.424311 2.713551 3.780874 3.754881 39 H 3.755004 3.880101 2.130443 3.634373 4.939087 40 H 5.160538 5.068032 3.424298 5.641056 6.474511 41 H 5.625923 5.705837 3.422496 5.392473 7.024419 42 H 4.988064 2.864140 3.752881 6.272103 5.569385 43 H 4.950297 5.421942 7.181670 5.813771 3.495943 44 H 6.467501 4.458298 4.880760 7.254570 7.021124 45 H 6.338519 6.921059 8.607439 6.861618 4.845915 46 H 4.583210 5.063651 6.148120 4.728099 3.726666 47 H 8.289256 8.742859 10.415736 8.629928 6.866033 48 H 7.054672 7.380760 8.513486 7.064919 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796806 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512648 4.146251 6.839443 4.231979 4.779342 22 C 6.655692 7.280751 1.367527 8.011137 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769913 1.475711 9.254224 9.142748 25 C 4.684826 4.171941 7.311838 5.296242 4.834830 26 C 9.124265 9.134442 2.510006 10.489530 10.501684 27 C 8.074004 7.529424 2.484057 9.380446 8.907530 28 C 10.313606 10.123244 3.780473 11.671556 11.503343 29 C 9.392823 8.694985 3.763681 10.681040 10.061432 30 C 10.435252 9.928397 4.269682 11.759947 11.305612 31 C 11.783003 11.147784 5.704832 13.092678 12.514531 32 H 2.751530 3.851423 4.310059 3.981736 4.821664 33 H 4.138268 4.472276 3.620158 5.461275 5.724229 34 H 2.923650 4.159917 4.699421 4.202540 5.157465 35 H 4.563976 3.834152 4.110209 5.585836 4.990176 36 H 3.375093 3.006843 5.356554 4.162106 3.855515 37 H 4.556882 4.632060 4.321603 5.525394 5.585754 38 H 3.997445 2.872092 4.913253 5.045398 4.186475 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413922 4.632972 7.091061 4.060339 5.146432 43 H 7.572999 8.317816 2.212377 8.918187 9.575195 44 H 5.569295 4.710964 8.037667 6.064271 5.265052 45 H 9.262123 9.535481 2.740314 10.628008 10.875575 46 H 7.297120 6.558671 2.673345 8.561393 7.928416 47 H 11.252926 11.158226 4.654763 12.618533 12.536043 48 H 9.718190 8.765727 4.630847 10.952555 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793359 8.844421 0.000000 24 C 7.843518 2.537864 9.783527 0.000000 25 C 2.091330 7.716195 5.337617 8.016061 0.000000 26 C 8.969232 3.031490 11.090754 1.400543 9.219357 27 C 7.912502 3.763495 9.721802 1.400290 7.723248 28 C 9.999786 4.411582 12.189339 2.421708 10.038480 29 C 9.060378 4.946473 10.952173 2.422041 8.678614 30 C 10.041781 5.207869 12.127889 2.794155 9.794227 31 C 11.273833 6.619061 13.399594 4.229327 10.874882 32 H 4.832752 4.221058 4.846772 5.693994 5.970477 33 H 3.238881 3.841727 6.110487 4.618081 3.884570 34 H 2.644493 4.519783 5.146229 5.958074 4.136263 35 H 6.343521 4.880740 5.735010 4.918795 6.513621 36 H 6.019827 5.791751 4.337321 6.413448 6.495762 37 H 6.910559 4.656940 5.955572 5.393409 7.551921 38 H 3.704532 5.656322 5.087187 5.589051 3.184292 39 H 4.595398 7.261737 3.369127 7.389944 4.182206 40 H 4.722683 8.516353 2.161401 9.973856 6.027002 41 H 5.583605 9.420754 2.144272 9.812068 5.308403 42 H 1.080324 6.936067 4.875495 8.214234 3.150689 43 H 7.627228 1.079887 9.814687 2.942652 8.520794 44 H 3.135597 8.553199 5.900962 8.606029 1.080414 45 H 9.184840 2.744477 11.344375 2.162215 9.659733 46 H 7.222692 4.025591 8.807577 2.146609 6.914264 47 H 10.899916 5.074693 13.184830 3.404348 11.001028 48 H 9.327774 5.884769 11.093450 3.405004 8.708093 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149490 8.073725 7.527958 8.391101 33 H 5.758148 4.829189 6.832910 6.067847 6.966369 34 H 7.024220 6.363427 8.231558 7.673562 8.518273 35 H 6.212567 4.762640 7.163981 5.943215 7.049101 36 H 7.669860 6.423351 8.738990 7.662055 8.736742 37 H 6.492383 5.654772 7.606860 6.901392 7.786397 38 H 6.948540 5.178351 7.790324 6.254786 7.490017 39 H 8.782985 6.971432 9.664032 8.044324 9.336829 40 H 11.151144 10.207650 12.381903 11.535503 12.558995 41 H 11.193814 9.449399 12.122708 10.524673 11.819558 42 H 9.271611 8.449209 10.384338 9.654684 10.559017 43 H 2.929380 4.299326 4.257793 5.300010 5.282798 44 H 9.813090 8.162667 10.524939 8.998941 10.153813 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280790 3.311164 0.000000 34 H 9.882598 2.593373 1.778220 0.000000 35 H 8.298444 3.058451 4.284257 4.731335 0.000000 36 H 10.024456 2.492502 4.744049 4.530419 1.775870 37 H 9.105287 2.474291 4.898213 4.856636 1.774414 38 H 8.657073 4.034873 2.572958 3.479161 3.481826 39 H 10.487242 4.307468 4.508506 4.617104 3.520600 40 H 13.918442 4.511661 6.141411 4.677973 6.461233 41 H 12.964914 5.797729 6.571340 6.157237 5.546248 42 H 11.839298 4.756531 3.631926 2.540548 6.742440 43 H 6.622695 5.156362 4.672036 5.294013 5.938845 44 H 11.139308 6.907508 4.774858 5.187931 7.120444 45 H 4.583611 6.828083 6.012626 7.077006 6.644774 46 H 4.597285 5.590126 4.284270 5.828482 3.961198 47 H 2.675854 8.947499 7.747398 9.089525 8.164015 48 H 2.675816 8.060177 6.518665 8.176634 6.188566 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980325 4.815874 0.000000 39 H 3.153426 4.692144 2.393191 0.000000 40 H 4.969717 6.178754 6.022911 4.948357 0.000000 41 H 4.520724 6.287312 4.733353 2.493877 4.298097 42 H 6.245867 7.042955 4.521948 5.253640 4.319433 43 H 6.830311 5.623536 6.644805 8.319551 9.356139 44 H 7.183508 8.308045 3.708117 4.556731 6.825968 45 H 7.949671 6.654979 7.500380 9.294673 11.201852 46 H 5.632032 5.100506 4.219835 5.944614 9.440906 47 H 9.706851 8.492749 8.836561 10.724852 13.291617 48 H 7.932560 7.349171 6.310257 8.009606 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041434 0.000000 43 H 10.463955 7.607144 0.000000 44 H 5.538938 4.166622 9.360783 0.000000 45 H 11.637310 9.365329 2.295173 10.335200 0.000000 46 H 8.426303 7.828655 4.766026 7.323586 4.294959 47 H 13.175709 11.237863 4.714515 11.497753 2.454782 48 H 10.460250 10.015640 6.315940 8.905215 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974959965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553801372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3654 1996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1630 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003601 -0.000002366 2 9 0.000000384 -0.000002308 -0.000000320 3 9 -0.000000364 0.000002004 0.000000457 4 8 -0.000000368 0.000001613 0.000000625 5 7 0.000000132 -0.000000864 0.000003217 6 7 -0.000000091 -0.000000652 -0.000001599 7 7 0.000000126 0.000000599 0.000004144 8 7 0.000000276 -0.000000786 0.000005758 9 7 -0.000000441 0.000001919 -0.000000549 10 6 -0.000000003 0.000000137 0.000000242 11 6 -0.000000000 -0.000000337 -0.000001819 12 6 0.000000293 -0.000001322 0.000001513 13 6 -0.000000082 0.000000674 0.000000232 14 6 -0.000000286 0.000001195 -0.000003088 15 6 0.000000261 -0.000001045 -0.000001901 16 6 0.000000174 -0.000000566 -0.000000057 17 6 -0.000000426 0.000002389 0.000000547 18 6 0.000000240 -0.000001371 -0.000001740 19 6 -0.000000072 -0.000000173 -0.000000038 20 6 -0.000000487 0.000002892 0.000000678 21 6 0.000000416 -0.000001601 0.000004268 22 6 0.000000550 -0.000003347 -0.000002146 23 6 -0.000000220 0.000001635 0.000000466 24 6 0.000000144 -0.000000875 -0.000001583 25 6 0.000000005 0.000000479 0.000005670 26 6 0.000000302 -0.000001780 -0.000002067 27 6 -0.000000185 0.000000936 -0.000000899 28 6 0.000000085 -0.000001123 -0.000001785 29 6 -0.000000271 0.000001590 -0.000000545 30 6 -0.000000141 0.000000643 -0.000001086 31 6 -0.000000144 0.000001371 -0.000000830 32 1 0.000000174 -0.000001423 -0.000002158 33 1 0.000000247 -0.000001442 0.000001632 34 1 0.000000467 -0.000002543 0.000001089 35 1 -0.000000435 0.000002189 -0.000002737 36 1 -0.000000385 0.000001757 -0.000003081 37 1 -0.000000216 0.000000707 -0.000004480 38 1 -0.000000243 0.000001851 0.000001909 39 1 -0.000000590 0.000003403 0.000000801 40 1 0.000000223 -0.000001172 -0.000000165 41 1 -0.000000728 0.000004263 0.000000966 42 1 0.000000552 -0.000002855 0.000003795 43 1 0.000000736 -0.000004387 -0.000002340 44 1 -0.000000162 0.000001633 0.000006627 45 1 0.000000486 -0.000003058 -0.000002608 46 1 -0.000000285 0.000001647 -0.000000475 47 1 0.000000285 -0.000001824 -0.000002145 48 1 -0.000000520 0.000002932 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000034 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= -2.64D-11 DEPred=-1.64D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00188 0.00303 0.00355 0.00471 0.00551 Eigenvalues --- 0.00637 0.00916 0.01211 0.01474 0.01638 Eigenvalues --- 0.01707 0.01859 0.01978 0.02097 0.02101 Eigenvalues --- 0.02147 0.02162 0.02166 0.02197 0.02207 Eigenvalues --- 0.02212 0.02214 0.02242 0.02250 0.02268 Eigenvalues --- 0.02275 0.02289 0.02303 0.02330 0.02473 Eigenvalues --- 0.02515 0.02683 0.03020 0.03517 0.03893 Eigenvalues --- 0.04973 0.05177 0.05305 0.05565 0.05613 Eigenvalues --- 0.05693 0.06027 0.06514 0.06552 0.06854 Eigenvalues --- 0.07589 0.08347 0.08466 0.09299 0.12354 Eigenvalues --- 0.14576 0.15067 0.15443 0.15854 0.15975 Eigenvalues --- 0.15996 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16039 0.16086 0.16156 0.16433 0.16887 Eigenvalues --- 0.17690 0.19635 0.21394 0.21933 0.22149 Eigenvalues --- 0.22785 0.23025 0.23277 0.23913 0.24098 Eigenvalues --- 0.24230 0.24712 0.24839 0.25016 0.25231 Eigenvalues --- 0.25562 0.25859 0.25993 0.26638 0.27303 Eigenvalues --- 0.28358 0.28977 0.29865 0.30618 0.32051 Eigenvalues --- 0.32553 0.32611 0.33802 0.34516 0.34523 Eigenvalues --- 0.34570 0.34681 0.34772 0.34873 0.35111 Eigenvalues --- 0.35440 0.35494 0.35542 0.35587 0.35642 Eigenvalues --- 0.35731 0.35814 0.36046 0.36076 0.36242 Eigenvalues --- 0.36418 0.40384 0.41513 0.41957 0.42618 Eigenvalues --- 0.43138 0.43597 0.44117 0.45979 0.46173 Eigenvalues --- 0.46544 0.46834 0.47543 0.47762 0.47887 Eigenvalues --- 0.47960 0.49143 0.49585 0.49986 0.52174 Eigenvalues --- 0.52493 0.53536 0.55147 0.56410 0.61413 Eigenvalues --- 0.64109 0.65420 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.07130796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88253306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94514 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 0.00000 0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 -0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02788 D11 1.05852 0.00000 0.00000 0.00000 0.00000 1.05852 D12 3.12160 -0.00000 0.00000 0.00000 0.00000 3.12160 D13 1.97349 0.00000 0.00000 0.00000 0.00000 1.97350 D14 -2.22329 0.00000 0.00000 0.00000 0.00000 -2.22329 D15 -0.16021 0.00000 0.00000 0.00000 0.00000 -0.16021 D16 -0.01597 0.00000 0.00000 0.00000 0.00000 -0.01597 D17 3.13219 0.00000 0.00000 0.00000 0.00000 3.13219 D18 -3.02905 0.00000 0.00000 -0.00000 -0.00000 -3.02905 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13792 -0.00000 0.00000 -0.00000 -0.00000 -3.13792 D22 0.00218 0.00000 0.00000 0.00000 0.00000 0.00219 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D25 3.13555 0.00000 0.00000 0.00000 0.00000 3.13555 D26 0.01435 -0.00000 0.00000 -0.00000 -0.00000 0.01435 D27 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D30 -0.92145 0.00000 0.00000 0.00000 0.00000 -0.92145 D31 1.25030 0.00000 0.00000 -0.00000 -0.00000 1.25030 D32 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D33 -2.99227 0.00000 0.00000 0.00000 0.00000 -2.99227 D34 -0.82051 0.00000 0.00000 -0.00000 -0.00000 -0.82051 D35 1.22513 0.00000 0.00000 0.00000 0.00000 1.22513 D36 1.17458 -0.00000 0.00000 -0.00000 -0.00000 1.17458 D37 -2.93685 -0.00000 0.00000 -0.00000 -0.00000 -2.93685 D38 -0.89120 -0.00000 0.00000 -0.00000 -0.00000 -0.89120 D39 1.23003 -0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 -0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 -0.00000 0.00000 -0.00000 -0.00000 -2.99834 D43 1.20069 0.00000 0.00000 0.00000 0.00000 1.20069 D44 -0.90652 -0.00000 0.00000 0.00000 0.00000 -0.90652 D45 -0.88812 -0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20371 -0.00000 0.00000 0.00000 0.00000 1.20371 D48 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D49 0.06330 -0.00000 0.00000 0.00000 0.00000 0.06330 D50 1.14851 0.00000 0.00000 0.00000 0.00000 1.14851 D51 -1.99959 0.00000 0.00000 0.00000 0.00000 -1.99959 D52 -0.97019 -0.00000 0.00000 -0.00000 -0.00000 -0.97019 D53 2.16489 -0.00000 0.00000 -0.00000 -0.00000 2.16489 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98384 0.00000 0.00000 0.00000 0.00000 -0.98384 D56 -3.07149 0.00000 0.00000 0.00000 0.00000 -3.07148 D57 -1.07261 -0.00000 0.00000 0.00000 0.00000 -1.07260 D58 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D59 1.02053 -0.00000 0.00000 0.00000 0.00000 1.02054 D60 -3.12418 -0.00000 0.00000 0.00000 0.00000 -3.12418 D61 1.05661 0.00000 0.00000 0.00000 0.00000 1.05661 D62 -1.03104 -0.00000 0.00000 0.00000 0.00000 -1.03104 D63 1.92994 0.00000 0.00000 -0.00001 -0.00001 1.92993 D64 -1.22240 -0.00000 0.00000 -0.00001 -0.00001 -1.22241 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17095 D66 0.95990 -0.00000 0.00000 -0.00001 -0.00001 0.95989 D67 -0.10480 0.00000 0.00000 -0.00001 -0.00001 -0.10481 D68 3.02604 -0.00000 0.00000 -0.00001 -0.00001 3.02603 D69 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D70 3.13083 -0.00000 0.00000 -0.00000 -0.00000 3.13083 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13273 0.00000 0.00000 0.00000 0.00000 -3.13273 D74 0.01629 0.00000 0.00000 0.00000 0.00000 0.01629 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92624 -0.00000 0.00000 -0.00004 -0.00004 -2.92628 D90 0.21698 -0.00000 0.00000 -0.00004 -0.00004 0.21693 D91 0.23001 -0.00000 0.00000 -0.00005 -0.00005 0.22996 D92 -2.90996 -0.00000 0.00000 -0.00005 -0.00005 -2.91001 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 -0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.001470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700870 2.596249 2 9 0 -3.549678 -1.000758 1.766264 3 9 0 -6.991787 -0.957075 -1.399305 4 8 0 -0.814823 0.236789 -1.265382 5 7 0 -2.119588 2.019190 0.700791 6 7 0 1.555882 -1.052532 0.249814 7 7 0 -1.849194 2.725838 -0.421449 8 7 0 -3.659183 3.572167 0.623382 9 7 0 8.633514 0.989642 -1.670687 10 6 0 -1.514225 -0.222242 -0.134403 11 6 0 -0.878657 -1.580653 0.289010 12 6 0 -1.367562 0.817609 1.004282 13 6 0 -2.998775 -0.433036 -0.467703 14 6 0 -0.818994 -2.561775 -0.886277 15 6 0 0.489608 -1.408117 0.897895 16 6 0 -3.943031 -0.806598 0.487174 17 6 0 -3.470914 -0.247076 -1.766974 18 6 0 2.659175 -0.984092 1.074748 19 6 0 -5.286095 -0.988997 0.207883 20 6 0 -4.810045 -0.419436 -2.100339 21 6 0 -3.204250 2.529781 1.300499 22 6 0 2.417776 -1.300068 2.383189 23 6 0 -5.695326 -0.787496 -1.100865 24 6 0 3.954257 -0.573956 0.498316 25 6 0 -2.799553 3.644632 -0.421996 26 6 0 5.152422 -0.726619 1.207270 27 6 0 3.990788 -0.017076 -0.785959 28 6 0 6.357907 -0.324097 0.655504 29 6 0 5.190864 0.386948 -1.349317 30 6 0 6.380039 0.235794 -0.627381 31 6 0 7.626277 0.652416 -1.204475 32 1 0 -1.530049 -1.997432 1.061940 33 1 0 -0.313466 1.081791 1.108070 34 1 0 -1.735777 0.429434 1.952777 35 1 0 -0.160512 -2.178887 -1.666717 36 1 0 -1.815200 -2.714681 -1.308042 37 1 0 -0.436351 -3.526931 -0.546343 38 1 0 -1.012991 1.183535 -1.365879 39 1 0 -2.758175 0.034139 -2.532321 40 1 0 -5.982968 -1.275859 0.984901 41 1 0 -5.163920 -0.272642 -3.113435 42 1 0 -3.613673 2.120685 2.212702 43 1 0 3.102706 -1.306868 3.218043 44 1 0 -2.867095 4.390578 -1.200646 45 1 0 5.152879 -1.174141 2.194859 46 1 0 3.064550 0.097178 -1.336331 47 1 0 7.280867 -0.447096 1.210471 48 1 0 5.210564 0.819774 -2.343033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599723 4.266360 6.292705 0.000000 5 N 5.073767 3.507204 6.083329 2.957229 0.000000 6 N 2.560109 5.326259 8.705823 3.094901 4.811229 7 N 5.960519 4.643840 6.400494 2.824449 1.353472 8 N 7.159343 4.714850 5.975914 4.773108 2.188169 9 N 9.347974 12.814230 15.748442 9.486946 11.059525 10 C 3.851011 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106913 6.372568 2.392343 3.829928 12 C 3.663060 2.940868 6.368567 2.407124 1.449637 13 C 5.014880 2.369897 4.133600 2.419628 2.855129 14 C 3.920848 4.114532 6.398565 2.824128 5.019518 15 C 1.745011 4.151606 7.839123 3.014469 4.311982 16 C 5.234332 1.352219 3.588365 3.734407 3.369816 17 C 6.251439 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247265 9.963069 4.362961 5.656511 19 C 6.542721 2.333202 2.343813 4.864702 4.395329 20 C 7.400208 4.108172 2.353828 4.133954 4.586043 21 C 5.943019 3.577843 5.813135 4.189382 1.340465 22 C 1.715535 6.006720 10.147156 5.111135 5.868186 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981577 7.622263 11.115918 5.148987 6.607344 25 C 7.097794 5.189491 6.301244 4.032846 2.089274 26 C 4.705540 8.724343 12.422929 6.530710 7.789615 27 C 4.968969 8.021228 11.039780 4.836134 6.610105 28 C 6.079533 9.992592 13.521732 7.446641 8.795508 29 C 6.287217 9.382412 12.256667 6.008151 7.765943 30 C 6.759386 10.288725 13.447101 7.223094 8.785681 31 C 8.190409 11.681619 14.707692 8.451546 10.023970 32 H 2.775225 2.359731 6.080349 3.304500 4.075688 33 H 3.334288 3.904266 7.419156 2.568787 2.075252 34 H 3.346347 2.317428 6.386275 3.352882 2.059637 35 H 4.388047 4.965862 6.944829 2.534696 5.202588 36 H 4.787523 3.923939 5.467592 3.116689 5.151466 37 H 3.827498 4.628445 7.092633 3.850434 5.928582 38 H 5.212844 4.584346 6.350538 0.972470 2.488775 39 H 6.458625 4.491695 4.493296 2.328694 3.847237 40 H 6.949122 2.570430 2.608404 5.836232 5.085644 41 H 8.353037 5.191088 2.597650 4.752837 5.391547 42 H 5.823228 3.153856 5.825020 4.845585 2.128019 43 H 2.452408 6.815832 11.105901 6.150692 6.683679 44 H 8.043787 6.191525 6.756474 4.633570 3.130130 45 H 4.439173 8.714829 12.667204 7.041127 8.081979 46 H 4.898321 7.387799 10.111644 3.882533 5.892307 47 H 6.780115 10.858920 14.518252 8.493394 9.731951 48 H 7.108277 9.845938 12.367101 6.148699 8.027116 6 7 8 9 10 6 N 0.000000 7 N 5.130420 0.000000 8 N 6.980278 2.254774 0.000000 9 N 7.612601 10.698698 12.768813 0.000000 10 C 3.203522 2.980902 4.424095 10.334672 0.000000 11 C 2.491470 4.471304 5.864698 10.046304 1.558367 12 C 3.551502 2.430230 3.603360 10.354061 1.549000 13 C 4.652258 3.361868 4.203362 11.780549 1.536038 14 C 3.034560 5.407053 6.926108 10.128069 2.553835 15 C 1.297454 4.929528 6.487762 8.869615 2.547015 16 C 5.509525 4.205693 4.390069 12.886130 2.574283 17 C 5.475844 3.643986 4.509530 12.167824 2.548439 18 C 1.379295 6.027236 7.802876 6.864822 4.411318 19 C 6.842399 5.099838 4.860422 14.184483 3.864204 20 C 6.815354 4.634443 4.967498 13.524030 3.842684 21 C 6.049443 2.199937 1.323639 12.301734 3.533944 22 C 2.314179 6.502380 7.985300 7.766086 4.791723 23 C 7.380691 5.253367 5.111318 14.449865 4.328415 24 C 2.458250 6.739039 8.670089 5.389329 5.516188 25 C 6.440845 1.321879 1.355371 11.803526 4.085033 26 C 3.736046 7.974635 9.821653 4.831790 6.818992 27 C 2.841437 6.462340 8.566852 4.832301 5.547232 28 C 4.873874 8.821476 10.748209 3.509340 7.912318 29 C 4.224029 7.476213 9.610437 3.509752 6.841443 30 C 5.069689 8.600174 10.652782 2.595174 7.922892 31 C 6.470819 9.731225 11.799474 1.160001 9.244395 32 H 3.327965 4.961005 5.978794 10.940196 2.140744 33 H 2.964186 2.720438 4.198895 9.369015 2.164732 34 H 3.991406 3.305039 3.917085 10.998433 2.197746 35 H 2.808518 5.334667 7.110547 9.347433 2.830015 36 H 4.068642 5.512391 6.830456 11.091851 2.771330 37 H 3.274982 6.411618 7.883659 10.194412 3.500353 38 H 3.769558 1.992457 4.082285 9.653268 1.934936 39 H 5.247114 3.539388 4.825755 11.464117 2.713513 40 H 7.577894 5.922794 5.388323 15.027515 4.725740 41 H 7.554827 5.217766 5.568715 13.929971 4.711417 42 H 6.375462 3.227746 2.152861 12.897812 3.925033 43 H 3.356744 7.350505 8.732719 7.730685 5.807870 44 H 7.161983 2.101102 2.150413 12.002139 4.923945 45 H 4.091012 8.431129 10.131605 5.633758 7.126138 46 H 2.472604 5.647278 7.818223 5.649925 4.744664 47 H 5.836512 9.802483 11.669783 3.492126 8.900161 48 H 4.856448 7.560803 9.749240 3.492491 7.154483 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837528 4.492083 17 C 3.567254 3.638338 1.394849 3.628518 4.912767 18 C 3.672808 4.411995 5.890264 4.293292 2.217677 19 C 4.447713 4.387821 2.448947 4.860638 5.831854 20 C 4.744810 4.797879 2.438521 4.689568 6.168729 21 C 4.829820 2.528380 3.456449 6.032858 5.414215 22 C 3.915454 4.551342 6.182099 4.770533 2.436309 23 C 5.075545 5.073219 2.792477 5.193528 6.529443 24 C 4.941083 5.523967 7.021232 5.352798 3.585984 25 C 5.612395 3.475188 4.082787 6.531283 6.171788 26 C 6.160072 6.703434 8.326688 6.588516 4.722497 27 C 5.226071 5.710829 7.009158 5.442386 4.126574 28 C 7.353986 7.817161 9.424487 7.674125 5.972502 29 C 6.587462 6.981250 8.277669 6.710274 5.511264 30 C 7.538429 7.938901 9.403987 7.727839 6.302863 31 C 8.919136 9.262560 10.705735 9.041840 7.719960 32 H 1.093361 2.820315 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624642 34 H 2.746494 1.088993 2.863170 4.224695 3.072736 35 H 2.167598 4.191681 3.541379 1.090545 2.755717 36 H 2.171107 4.245502 2.704242 1.092562 3.447522 37 H 2.163665 4.706019 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780872 3.754881 39 H 3.755003 3.880101 2.130443 3.634371 4.939087 40 H 5.160539 5.068033 3.424298 5.641056 6.474512 41 H 5.625923 5.705837 3.422496 5.392471 7.024418 42 H 4.988066 2.864140 3.752886 6.272106 5.569387 43 H 4.950297 5.421940 7.181669 5.813773 3.495943 44 H 6.467500 4.458298 4.880757 7.254568 7.021125 45 H 6.338528 6.921033 8.607435 6.861647 4.845922 46 H 4.583201 5.063705 6.148134 4.728054 3.726661 47 H 8.289262 8.742843 10.415733 8.629946 6.866036 48 H 7.054666 7.380804 8.513497 7.064884 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796806 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146256 6.839446 4.231983 4.779347 22 C 6.655693 7.280750 1.367527 8.011138 8.550960 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769914 1.475711 9.254226 9.142749 25 C 4.684825 4.171940 7.311842 5.296240 4.834828 26 C 9.124264 9.134441 2.510007 10.489530 10.501684 27 C 8.074014 7.529428 2.484058 9.380453 8.907533 28 C 10.313606 10.123244 3.780473 11.671556 11.503343 29 C 9.392832 8.694989 3.763681 10.681047 10.061435 30 C 10.435257 9.928399 4.269683 11.759951 11.305614 31 C 11.783008 11.147786 5.704833 13.092682 12.514533 32 H 2.751531 3.851423 4.310060 3.981737 4.821665 33 H 4.138269 4.472276 3.620163 5.461276 5.724229 34 H 2.923652 4.159918 4.699424 4.202542 5.157466 35 H 4.563976 3.834151 4.110207 5.585836 4.990175 36 H 3.375092 3.006840 5.356553 4.162105 3.855513 37 H 4.556882 4.632058 4.321602 5.525394 5.585752 38 H 3.997445 2.872091 4.913255 5.045397 4.186473 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647534 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413928 4.632979 7.091064 4.060347 5.146440 43 H 7.572999 8.317814 2.212378 8.918188 9.575194 44 H 5.569292 4.710961 8.037671 6.064268 5.265048 45 H 9.262120 9.535481 2.740316 10.628007 10.875576 46 H 7.297135 6.558678 2.673346 8.561404 7.928420 47 H 11.252923 11.158225 4.654763 12.618532 12.536043 48 H 9.718203 8.765733 4.630848 10.952564 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888188 0.000000 23 C 4.793364 8.844421 0.000000 24 C 7.843527 2.537865 9.783529 0.000000 25 C 2.091330 7.716193 5.337615 8.016072 0.000000 26 C 8.969214 3.031487 11.090754 1.400543 9.219341 27 C 7.912545 3.763500 9.721807 1.400290 7.723296 28 C 9.999775 4.411581 12.189340 2.421708 10.038470 29 C 9.060420 4.946478 10.952178 2.422041 8.678663 30 C 10.041797 5.207871 12.127892 2.794155 9.794246 31 C 11.273851 6.619064 13.399597 4.229328 10.874904 32 H 4.832755 4.221059 4.846773 5.693994 5.970477 33 H 3.238879 3.841726 6.110487 4.618090 3.884570 34 H 2.644492 4.519782 5.146230 5.958081 4.136262 35 H 6.343522 4.880741 5.735009 4.918790 6.513620 36 H 6.019828 5.791753 4.337320 6.413444 6.495760 37 H 6.910561 4.656943 5.955570 5.393404 7.551920 38 H 3.704534 5.656320 5.087186 5.589057 3.184292 39 H 4.595402 7.261736 3.369126 7.389944 4.182206 40 H 4.722687 8.516355 2.161401 9.973860 6.027000 41 H 5.583609 9.420753 2.144272 9.812069 5.308401 42 H 1.080324 6.936064 4.875502 8.214242 3.150689 43 H 7.627224 1.079887 9.814687 2.942654 8.520792 44 H 3.135597 8.553197 5.900957 8.606040 1.080414 45 H 9.184799 2.744470 11.344376 2.162216 9.659694 46 H 7.222762 4.025598 8.807584 2.146609 6.914343 47 H 10.899889 5.074690 13.184830 3.404349 11.001002 48 H 9.327837 5.884774 11.093455 3.405005 8.708167 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149486 8.073728 7.527955 8.391102 33 H 5.758135 4.829229 6.832902 6.067884 6.966384 34 H 7.024209 6.363457 8.231551 7.673590 8.518284 35 H 6.212580 4.762610 7.163989 5.943188 7.049093 36 H 7.669872 6.423328 8.738998 7.662033 8.736735 37 H 6.492402 5.654737 7.606873 6.901360 7.786388 38 H 6.948532 5.178376 7.790320 6.254810 7.490026 39 H 8.782985 6.971434 9.664031 8.044327 9.336831 40 H 11.151144 10.207658 12.381904 11.535512 12.559000 41 H 11.193815 9.449399 12.122708 10.524673 11.819559 42 H 9.271593 8.449249 10.384326 9.654724 10.559031 43 H 2.929374 4.299335 4.257790 5.300019 5.282802 44 H 9.813074 8.162717 10.524928 8.998993 10.153834 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280805 3.311165 0.000000 34 H 9.882611 2.593375 1.778220 0.000000 35 H 8.298435 3.058451 4.284258 4.731336 0.000000 36 H 10.024448 2.492503 4.744049 4.530420 1.775871 37 H 9.105276 2.474291 4.898214 4.856638 1.774414 38 H 8.657083 4.034873 2.572958 3.479162 3.481825 39 H 10.487243 4.307468 4.508506 4.617105 3.520598 40 H 13.918447 4.511662 6.141412 4.677975 6.461233 41 H 12.964914 5.797730 6.571340 6.157239 5.546247 42 H 11.839314 4.756535 3.631924 2.540548 6.742442 43 H 6.622700 5.156362 4.672034 5.294011 5.938845 44 H 11.139332 6.907507 4.774858 5.187931 7.120442 45 H 4.583610 6.828092 6.012592 7.076979 6.644803 46 H 4.597284 5.590119 4.284338 5.828530 3.961143 47 H 2.675855 8.947504 7.747378 9.089509 8.164033 48 H 2.675816 8.060171 6.518717 8.176674 6.188524 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815873 0.000000 39 H 3.153423 4.692141 2.393190 0.000000 40 H 4.969717 6.178753 6.022911 4.948357 0.000000 41 H 4.520722 6.287310 4.733351 2.493877 4.298097 42 H 6.245871 7.042958 4.521950 5.253645 4.319441 43 H 6.830313 5.623540 6.644803 8.319549 9.356140 44 H 7.183504 8.308043 3.708117 4.556729 6.825964 45 H 7.949699 6.655021 7.500364 9.294673 11.201850 46 H 5.631990 5.100446 4.219880 5.944619 9.440918 47 H 9.706868 8.492775 8.836550 10.724851 13.291615 48 H 7.932525 7.349122 6.310293 8.009610 11.864316 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463954 7.607139 0.000000 44 H 5.538934 4.166622 9.360781 0.000000 45 H 11.637312 9.365288 2.295154 10.335161 0.000000 46 H 8.426304 7.828721 4.766038 7.323668 4.294960 47 H 13.175709 11.237835 4.714507 11.497726 2.454780 48 H 10.460249 10.015700 6.315951 8.905294 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970133063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548974658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1622 1429. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003421 -0.000002315 2 9 0.000000409 -0.000002277 -0.000000400 3 9 -0.000000400 0.000002029 0.000000463 4 8 -0.000000280 0.000001718 0.000000609 5 7 0.000000221 -0.000000898 0.000003366 6 7 0.000000044 -0.000000225 -0.000001583 7 7 -0.000000144 0.000000528 0.000004167 8 7 0.000000271 -0.000000744 0.000005634 9 7 -0.000000367 0.000001931 -0.000000572 10 6 -0.000000025 0.000000178 0.000000192 11 6 0.000000028 -0.000000365 -0.000001759 12 6 0.000000287 -0.000001364 0.000001479 13 6 -0.000000144 0.000000655 0.000000308 14 6 -0.000000276 0.000001162 -0.000003081 15 6 0.000000195 -0.000001400 -0.000001880 16 6 0.000000177 -0.000000535 -0.000000042 17 6 -0.000000417 0.000002436 0.000000589 18 6 0.000000299 -0.000001619 -0.000001804 19 6 -0.000000047 -0.000000155 -0.000000030 20 6 -0.000000486 0.000002889 0.000000671 21 6 0.000000422 -0.000001746 0.000004210 22 6 0.000000516 -0.000003283 -0.000002238 23 6 -0.000000197 0.000001562 0.000000484 24 6 0.000000073 -0.000000806 -0.000001603 25 6 0.000000059 0.000000719 0.000005619 26 6 0.000000235 -0.000001744 -0.000002082 27 6 -0.000000157 0.000000849 -0.000000772 28 6 0.000000157 -0.000001076 -0.000001856 29 6 -0.000000307 0.000001611 -0.000000569 30 6 -0.000000159 0.000000592 -0.000000995 31 6 -0.000000206 0.000001376 -0.000000831 32 1 0.000000208 -0.000001412 -0.000002161 33 1 0.000000325 -0.000001512 0.000001634 34 1 0.000000465 -0.000002592 0.000001092 35 1 -0.000000448 0.000002181 -0.000002737 36 1 -0.000000385 0.000001748 -0.000003081 37 1 -0.000000216 0.000000699 -0.000004473 38 1 -0.000000261 0.000001799 0.000001945 39 1 -0.000000586 0.000003412 0.000000812 40 1 0.000000217 -0.000001170 -0.000000171 41 1 -0.000000720 0.000004251 0.000000966 42 1 0.000000578 -0.000002881 0.000003789 43 1 0.000000715 -0.000004392 -0.000002340 44 1 -0.000000158 0.000001652 0.000006630 45 1 0.000000499 -0.000003131 -0.000002638 46 1 -0.000000307 0.000001688 -0.000000463 47 1 0.000000278 -0.000001875 -0.000002189 48 1 -0.000000514 0.000002959 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001826 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 0.000000032 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= -1.14D-11 DEPred=-1.00D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00192 0.00306 0.00360 0.00473 0.00531 Eigenvalues --- 0.00631 0.00918 0.01201 0.01476 0.01631 Eigenvalues --- 0.01706 0.01856 0.01974 0.02094 0.02101 Eigenvalues --- 0.02147 0.02161 0.02165 0.02196 0.02207 Eigenvalues --- 0.02212 0.02214 0.02242 0.02250 0.02270 Eigenvalues --- 0.02275 0.02288 0.02302 0.02331 0.02471 Eigenvalues --- 0.02516 0.02681 0.03005 0.03594 0.03894 Eigenvalues --- 0.04973 0.05166 0.05310 0.05571 0.05613 Eigenvalues --- 0.05693 0.06034 0.06519 0.06563 0.06871 Eigenvalues --- 0.07588 0.08350 0.08440 0.09299 0.12346 Eigenvalues --- 0.14614 0.14937 0.15441 0.15868 0.15966 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16038 0.16090 0.16158 0.16413 0.16881 Eigenvalues --- 0.17663 0.19576 0.21452 0.21922 0.22158 Eigenvalues --- 0.22794 0.23081 0.23256 0.23901 0.24066 Eigenvalues --- 0.24230 0.24715 0.24840 0.25019 0.25229 Eigenvalues --- 0.25554 0.25866 0.26001 0.26610 0.27389 Eigenvalues --- 0.28303 0.29002 0.29868 0.30507 0.31988 Eigenvalues --- 0.32579 0.32620 0.33879 0.34514 0.34517 Eigenvalues --- 0.34554 0.34681 0.34731 0.34863 0.35113 Eigenvalues --- 0.35444 0.35494 0.35541 0.35591 0.35643 Eigenvalues --- 0.35734 0.35811 0.36045 0.36070 0.36241 Eigenvalues --- 0.36428 0.40367 0.41437 0.41945 0.42614 Eigenvalues --- 0.43102 0.43578 0.44081 0.46022 0.46077 Eigenvalues --- 0.46572 0.46833 0.47551 0.47767 0.47917 Eigenvalues --- 0.47964 0.49143 0.49669 0.49983 0.52137 Eigenvalues --- 0.52508 0.53538 0.55156 0.56409 0.61355 Eigenvalues --- 0.63997 0.65473 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.19791883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92449536D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 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0.00000 -0.00000 -0.00000 -0.00493 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.220711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700878 2.596252 2 9 0 -3.549673 -1.000743 1.766271 3 9 0 -6.991791 -0.957077 -1.399289 4 8 0 -0.814823 0.236772 -1.265391 5 7 0 -2.119576 2.019192 0.700772 6 7 0 1.555878 -1.052532 0.249818 7 7 0 -1.849182 2.725832 -0.421474 8 7 0 -3.659166 3.572174 0.623353 9 7 0 8.633505 0.989671 -1.670674 10 6 0 -1.514223 -0.222248 -0.134407 11 6 0 -0.878659 -1.580658 0.289015 12 6 0 -1.367554 0.817610 1.004270 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819000 -2.561788 -0.886264 15 6 0 0.489606 -1.408121 0.897899 16 6 0 -3.943030 -0.806592 0.487181 17 6 0 -3.470917 -0.247089 -1.766973 18 6 0 2.659173 -0.984096 1.074750 19 6 0 -5.286094 -0.988990 0.207895 20 6 0 -4.810049 -0.419449 -2.100333 21 6 0 -3.204237 2.529791 1.300477 22 6 0 2.417776 -1.300076 2.383190 23 6 0 -5.695329 -0.787498 -1.100854 24 6 0 3.954253 -0.573954 0.498319 25 6 0 -2.799537 3.644630 -0.422026 26 6 0 5.152425 -0.726673 1.207249 27 6 0 3.990774 -0.017012 -0.785929 28 6 0 6.357909 -0.324143 0.655485 29 6 0 5.190849 0.387020 -1.349285 30 6 0 6.380031 0.235811 -0.627372 31 6 0 7.626268 0.652440 -1.204464 32 1 0 -1.530053 -1.997429 1.061949 33 1 0 -0.313457 1.081790 1.108055 34 1 0 -1.735769 0.429444 1.952769 35 1 0 -0.160517 -2.178909 -1.666707 36 1 0 -1.815207 -2.714695 -1.308027 37 1 0 -0.436360 -3.526943 -0.546323 38 1 0 -1.012988 1.183518 -1.365894 39 1 0 -2.758178 0.034118 -2.532324 40 1 0 -5.982967 -1.275843 0.984917 41 1 0 -5.163926 -0.272663 -3.113429 42 1 0 -3.613660 2.120702 2.212683 43 1 0 3.102708 -1.306876 3.218042 44 1 0 -2.867078 4.390570 -1.200681 45 1 0 5.152889 -1.174247 2.194815 46 1 0 3.064530 0.097284 -1.336282 47 1 0 7.280875 -0.447186 1.210432 48 1 0 5.210542 0.819895 -2.342979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599729 4.266360 6.292705 0.000000 5 N 5.073777 3.507203 6.083330 2.957228 0.000000 6 N 2.560109 5.326253 8.705820 3.094897 4.811218 7 N 5.960530 4.643840 6.400497 2.824449 1.353472 8 N 7.159353 4.714851 5.975917 4.773107 2.188169 9 N 9.347972 12.814218 15.748440 9.486940 11.059495 10 C 3.851016 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106912 6.372567 2.392343 3.829927 12 C 3.663070 2.940867 6.368567 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419628 2.855129 14 C 3.920843 4.114533 6.398566 2.824128 5.019518 15 C 1.745011 4.151603 7.839121 3.014471 4.311980 16 C 5.234332 1.352219 3.588364 3.734407 3.369816 17 C 6.251441 3.613587 3.610516 2.746004 3.612744 18 C 2.534319 6.247259 9.963066 4.362961 5.656505 19 C 6.542720 2.333202 2.343813 4.864703 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586044 21 C 5.943029 3.577843 5.813135 4.189381 1.340465 22 C 1.715535 6.006716 10.147155 5.111139 5.868189 23 C 7.497852 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622254 11.115916 5.148984 6.607329 25 C 7.097805 5.189492 6.301249 4.032846 2.089274 26 C 4.705541 8.724342 12.422927 6.530714 7.789628 27 C 4.968966 8.021210 11.039777 4.836120 6.610053 28 C 6.079533 9.992588 13.521730 7.446642 8.795512 29 C 6.287214 9.382394 12.256664 6.008137 7.765890 30 C 6.759385 10.288714 13.447099 7.223088 8.785656 31 C 8.190407 11.681607 14.707690 8.451539 10.023943 32 H 2.775224 2.359729 6.080346 3.304500 4.075688 33 H 3.334299 3.904265 7.419157 2.568787 2.075252 34 H 3.346355 2.317426 6.386274 3.352882 2.059637 35 H 4.388043 4.965863 6.944832 2.534696 5.202588 36 H 4.787519 3.923942 5.467593 3.116688 5.151466 37 H 3.827488 4.628445 7.092633 3.850434 5.928582 38 H 5.212853 4.584346 6.350539 0.972470 2.488775 39 H 6.458628 4.491694 4.493296 2.328694 3.847238 40 H 6.949120 2.570430 2.608404 5.836232 5.085645 41 H 8.353037 5.191087 2.597651 4.752838 5.391548 42 H 5.823237 3.153854 5.825018 4.845583 2.128019 43 H 2.452409 6.815829 11.105900 6.150697 6.683684 44 H 8.043798 6.191526 6.756481 4.633570 3.130130 45 H 4.439175 8.714834 12.667201 7.041135 8.082015 46 H 4.898316 7.387773 10.111639 3.882508 5.892222 47 H 6.780116 10.858921 14.518251 8.493399 9.731971 48 H 7.108273 9.845915 12.367098 6.148679 8.027040 6 7 8 9 10 6 N 0.000000 7 N 5.130409 0.000000 8 N 6.980267 2.254773 0.000000 9 N 7.612601 10.698667 12.768777 0.000000 10 C 3.203517 2.980902 4.424095 10.334663 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551491 2.430230 3.603360 10.354039 1.549000 13 C 4.652254 3.361870 4.203362 11.780543 1.536038 14 C 3.034565 5.407054 6.926109 10.128081 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509520 4.205695 4.390070 12.886122 2.574282 17 C 5.475843 3.643988 4.509531 12.167822 2.548439 18 C 1.379295 6.027231 7.802869 6.864821 4.411316 19 C 6.842396 5.099840 4.860423 14.184477 3.864204 20 C 6.815352 4.634446 4.967499 13.524029 3.842684 21 C 6.049431 2.199936 1.323639 12.301701 3.533943 22 C 2.314179 6.502384 7.985304 7.766083 4.791725 23 C 7.380688 5.253370 5.111320 14.449862 4.328415 24 C 2.458250 6.739025 8.670073 5.389328 5.516183 25 C 6.440834 1.321879 1.355371 11.803490 4.085033 26 C 3.736042 7.974649 9.821668 4.831790 6.818994 27 C 2.841442 6.462284 8.566792 4.832301 5.547216 28 C 4.873871 8.821481 10.748215 3.509339 7.912318 29 C 4.224033 7.476156 9.610374 3.509752 6.841428 30 C 5.069689 8.600148 10.652752 2.595174 7.922884 31 C 6.470819 9.731196 11.799441 1.160001 9.244387 32 H 3.327966 4.961006 5.978793 10.940197 2.140744 33 H 2.964171 2.720438 4.198895 9.368989 2.164732 34 H 3.991395 3.305040 3.917085 10.998411 2.197746 35 H 2.808523 5.334667 7.110547 9.347446 2.830016 36 H 4.068646 5.512392 6.830457 11.091863 2.771330 37 H 3.274990 6.411618 7.883659 10.194431 3.500353 38 H 3.769551 1.992456 4.082284 9.653254 1.934936 39 H 5.247114 3.539391 4.825756 11.464117 2.713513 40 H 7.577890 5.922796 5.388325 15.027507 4.725740 41 H 7.554826 5.217770 5.568717 13.929973 4.711417 42 H 6.375451 3.227746 2.152861 12.897780 3.925032 43 H 3.356744 7.350511 8.732725 7.730679 5.807872 44 H 7.161972 2.101102 2.150413 12.002101 4.923946 45 H 4.091004 8.431166 10.131649 5.633759 7.126146 46 H 2.472614 5.647186 7.818128 5.649925 4.744638 47 H 5.836507 9.802505 11.669808 3.492125 8.900165 48 H 4.856454 7.560719 9.749148 3.492492 7.154462 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837529 4.492081 17 C 3.567253 3.638339 1.394849 3.628518 4.912767 18 C 3.672808 4.411989 5.890262 4.293294 2.217677 19 C 4.447711 4.387821 2.448947 4.860639 5.831852 20 C 4.744809 4.797879 2.438521 4.689568 6.168728 21 C 4.829820 2.528380 3.456448 6.032857 5.414213 22 C 3.915454 4.551345 6.182100 4.770531 2.436309 23 C 5.075544 5.073219 2.792477 5.193528 6.529442 24 C 4.941083 5.523954 7.021229 5.352803 3.585983 25 C 5.612395 3.475188 4.082789 6.531284 6.171787 26 C 6.160067 6.703443 8.326688 6.588502 4.722494 27 C 5.226076 5.710787 7.009147 5.442415 4.126577 28 C 7.353982 7.817163 9.424486 7.674117 5.972500 29 C 6.587466 6.981210 8.277658 6.710302 5.511266 30 C 7.538429 7.938881 9.403981 7.727848 6.302862 31 C 8.919136 9.262539 10.705729 9.041851 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184321 2.624640 34 H 2.746493 1.088993 2.863169 4.224694 3.072734 35 H 2.167598 4.191680 3.541381 1.090545 2.755717 36 H 2.171107 4.245503 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424311 2.713551 3.780872 3.754882 39 H 3.755003 3.880102 2.130443 3.634371 4.939087 40 H 5.160538 5.068033 3.424298 5.641057 6.474510 41 H 5.625922 5.705837 3.422496 5.392471 7.024418 42 H 4.988065 2.864140 3.752884 6.272105 5.569385 43 H 4.950297 5.421943 7.181670 5.813770 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021125 45 H 6.338518 6.921060 8.607438 6.861616 4.845915 46 H 4.583211 5.063638 6.148117 4.728107 3.726666 47 H 8.289256 8.742857 10.415735 8.629928 6.866033 48 H 7.054674 7.380748 8.513483 7.064926 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796806 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512650 4.146255 6.839439 4.231983 4.779346 22 C 6.655691 7.280752 1.367527 8.011136 8.550961 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900716 7.769913 1.475711 9.254222 9.142749 25 C 4.684827 4.171943 7.311836 5.296244 4.834833 26 C 9.124263 9.134442 2.510006 10.489528 10.501684 27 C 8.074001 7.529424 2.484057 9.380443 8.907531 28 C 10.313604 10.123244 3.780473 11.671554 11.503343 29 C 9.392820 8.694984 3.763681 10.681037 10.061432 30 C 10.435249 9.928397 4.269682 11.759945 11.305612 31 C 11.783000 11.147784 5.704832 13.092676 12.514532 32 H 2.751529 3.851421 4.310060 3.981734 4.821662 33 H 4.138268 4.472276 3.620155 5.461276 5.724230 34 H 2.923650 4.159918 4.699417 4.202541 5.157466 35 H 4.563978 3.834153 4.110208 5.585838 4.990178 36 H 3.375095 3.006840 5.356554 4.162108 3.855513 37 H 4.556882 4.632058 4.321605 5.525394 5.585752 38 H 3.997445 2.872092 4.913253 5.045398 4.186475 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413926 4.632976 7.091057 4.060344 5.146437 43 H 7.572998 8.317816 2.212377 8.918186 9.575195 44 H 5.569295 4.710965 8.037666 6.064272 5.265054 45 H 9.262122 9.535482 2.740314 10.628007 10.875575 46 H 7.297116 6.558671 2.673345 8.561390 7.928416 47 H 11.252924 11.158226 4.654763 12.618532 12.536043 48 H 9.718186 8.765727 4.630847 10.952552 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793364 8.844420 0.000000 24 C 7.843512 2.537864 9.783526 0.000000 25 C 2.091330 7.716197 5.337619 8.016056 0.000000 26 C 8.969228 3.031491 11.090753 1.400543 9.219356 27 C 7.912489 3.763494 9.721802 1.400290 7.723236 28 C 9.999780 4.411582 12.189339 2.421708 10.038476 29 C 9.060363 4.946473 10.952173 2.422041 8.678600 30 C 10.041770 5.207869 12.127888 2.794155 9.794217 31 C 11.273820 6.619061 13.399594 4.229327 10.874871 32 H 4.832754 4.221058 4.846769 5.693994 5.970477 33 H 3.238880 3.841730 6.110488 4.618075 3.884570 34 H 2.644493 4.519783 5.146229 5.958069 4.136263 35 H 6.343522 4.880739 5.735011 4.918796 6.513621 36 H 6.019828 5.791751 4.337321 6.413449 6.495761 37 H 6.910560 4.656939 5.955570 5.393413 7.551921 38 H 3.704532 5.656325 5.087187 5.589050 3.184292 39 H 4.595401 7.261739 3.369126 7.389945 4.182208 40 H 4.722687 8.516351 2.161401 9.973854 6.027003 41 H 5.583609 9.420754 2.144272 9.812069 5.308405 42 H 1.080324 6.936066 4.875500 8.214226 3.150689 43 H 7.627229 1.079887 9.814686 2.942652 8.520797 44 H 3.135597 8.553202 5.900963 8.606025 1.080414 45 H 9.184840 2.744478 11.344374 2.162215 9.659736 46 H 7.222675 4.025590 8.807576 2.146609 6.914247 47 H 10.899912 5.074694 13.184829 3.404348 11.001026 48 H 9.327756 5.884768 11.093449 3.405004 8.708074 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149490 8.073725 7.527959 8.391102 33 H 5.758146 4.829177 6.832905 6.067834 6.966360 34 H 7.024217 6.363418 8.231553 7.673552 8.518265 35 H 6.212565 4.762645 7.163980 5.943220 7.049104 36 H 7.669859 6.423356 8.738990 7.662060 8.736744 37 H 6.492384 5.654781 7.606863 6.901401 7.786403 38 H 6.948540 5.178346 7.790324 6.254781 7.490013 39 H 8.782987 6.971433 9.664033 8.044325 9.336830 40 H 11.151142 10.207647 12.381901 11.535501 12.558993 41 H 11.193815 9.449400 12.122708 10.524674 11.819559 42 H 9.271606 8.449196 10.384330 9.654670 10.559005 43 H 2.929380 4.299325 4.257793 5.300009 5.282797 44 H 9.813090 8.162655 10.524935 8.998927 10.153804 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280780 3.311165 0.000000 34 H 9.882590 2.593375 1.778220 0.000000 35 H 8.298447 3.058451 4.284256 4.731335 0.000000 36 H 10.024459 2.492503 4.744049 4.530421 1.775870 37 H 9.105293 2.474290 4.898212 4.856637 1.774414 38 H 8.657070 4.034873 2.572959 3.479162 3.481825 39 H 10.487243 4.307467 4.508507 4.617105 3.520600 40 H 13.918439 4.511659 6.141412 4.677973 6.461235 41 H 12.964916 5.797727 6.571341 6.157238 5.546250 42 H 11.839285 4.756533 3.631925 2.540548 6.742441 43 H 6.622695 5.156362 4.672039 5.294013 5.938843 44 H 11.139297 6.907508 4.774858 5.187931 7.120443 45 H 4.583611 6.828083 6.012627 7.077006 6.644771 46 H 4.597285 5.590127 4.284254 5.828470 3.961207 47 H 2.675854 8.947499 7.747395 9.089522 8.164013 48 H 2.675816 8.060178 6.518649 8.176621 6.188574 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815873 0.000000 39 H 3.153422 4.692142 2.393192 0.000000 40 H 4.969719 6.178753 6.022911 4.948357 0.000000 41 H 4.520721 6.287309 4.733353 2.493877 4.298097 42 H 6.245870 7.042957 4.521949 5.253643 4.319438 43 H 6.830311 5.623535 6.644809 8.319553 9.356137 44 H 7.183505 8.308044 3.708117 4.556732 6.825969 45 H 7.949669 6.654977 7.500383 9.294674 11.201850 46 H 5.632038 5.100518 4.219827 5.944615 9.440903 47 H 9.706850 8.492750 8.836561 10.724853 13.291615 48 H 7.932566 7.349182 6.310249 8.009607 11.864302 41 42 43 44 45 41 H 0.000000 42 H 6.041439 0.000000 43 H 10.463956 7.607143 0.000000 44 H 5.538940 4.166622 9.360788 0.000000 45 H 11.637310 9.365328 2.295175 10.335204 0.000000 46 H 8.426305 7.828639 4.766025 7.323570 4.294959 47 H 13.175709 11.237858 4.714515 11.497752 2.454782 48 H 10.460252 10.015622 6.315939 8.905195 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975286373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554127835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3581. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3581. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3152 625. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000003569 -0.000002352 2 9 0.000000389 -0.000002286 -0.000000326 3 9 -0.000000368 0.000002028 0.000000465 4 8 -0.000000340 0.000001673 0.000000597 5 7 0.000000059 -0.000000857 0.000003295 6 7 -0.000000059 -0.000000576 -0.000001597 7 7 0.000000133 0.000000596 0.000004108 8 7 0.000000293 -0.000000868 0.000005759 9 7 -0.000000445 0.000001913 -0.000000551 10 6 -0.000000012 0.000000164 0.000000241 11 6 0.000000035 -0.000000388 -0.000001801 12 6 0.000000272 -0.000001331 0.000001461 13 6 -0.000000122 0.000000668 0.000000197 14 6 -0.000000280 0.000001159 -0.000003120 15 6 0.000000238 -0.000001089 -0.000001886 16 6 0.000000174 -0.000000555 -0.000000056 17 6 -0.000000437 0.000002436 0.000000569 18 6 0.000000237 -0.000001404 -0.000001756 19 6 -0.000000083 -0.000000160 -0.000000040 20 6 -0.000000467 0.000002883 0.000000687 21 6 0.000000412 -0.000001615 0.000004269 22 6 0.000000557 -0.000003323 -0.000002141 23 6 -0.000000218 0.000001588 0.000000475 24 6 0.000000141 -0.000000855 -0.000001563 25 6 0.000000004 0.000000536 0.000005663 26 6 0.000000291 -0.000001765 -0.000002074 27 6 -0.000000193 0.000000922 -0.000000898 28 6 0.000000058 -0.000001118 -0.000001773 29 6 -0.000000252 0.000001580 -0.000000516 30 6 -0.000000125 0.000000651 -0.000001122 31 6 -0.000000144 0.000001385 -0.000000822 32 1 0.000000203 -0.000001426 -0.000002154 33 1 0.000000295 -0.000001474 0.000001629 34 1 0.000000459 -0.000002556 0.000001087 35 1 -0.000000450 0.000002186 -0.000002718 36 1 -0.000000378 0.000001756 -0.000003067 37 1 -0.000000217 0.000000703 -0.000004480 38 1 -0.000000246 0.000001843 0.000001917 39 1 -0.000000568 0.000003414 0.000000820 40 1 0.000000224 -0.000001177 -0.000000168 41 1 -0.000000734 0.000004257 0.000000965 42 1 0.000000556 -0.000002841 0.000003773 43 1 0.000000734 -0.000004407 -0.000002349 44 1 -0.000000155 0.000001644 0.000006621 45 1 0.000000485 -0.000003072 -0.000002617 46 1 -0.000000297 0.000001633 -0.000000475 47 1 0.000000292 -0.000001830 -0.000002150 48 1 -0.000000516 0.000002921 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000030 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= 1.82D-12 DEPred=-1.22D-11 R=-1.49D-01 Trust test=-1.49D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00190 0.00305 0.00353 0.00477 0.00541 Eigenvalues --- 0.00636 0.00916 0.01208 0.01474 0.01632 Eigenvalues --- 0.01708 0.01857 0.01975 0.02094 0.02101 Eigenvalues --- 0.02147 0.02162 0.02165 0.02196 0.02207 Eigenvalues --- 0.02212 0.02214 0.02242 0.02250 0.02269 Eigenvalues --- 0.02275 0.02289 0.02301 0.02330 0.02473 Eigenvalues --- 0.02516 0.02680 0.03008 0.03536 0.03897 Eigenvalues --- 0.04974 0.05178 0.05306 0.05568 0.05614 Eigenvalues --- 0.05694 0.06024 0.06513 0.06551 0.06892 Eigenvalues --- 0.07595 0.08339 0.08485 0.09305 0.12349 Eigenvalues --- 0.14597 0.15068 0.15436 0.15866 0.15976 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16039 0.16089 0.16161 0.16429 0.16877 Eigenvalues --- 0.17665 0.19587 0.21468 0.21932 0.22153 Eigenvalues --- 0.22796 0.23041 0.23269 0.23909 0.24099 Eigenvalues --- 0.24225 0.24711 0.24840 0.25014 0.25219 Eigenvalues --- 0.25585 0.25859 0.26017 0.26614 0.27330 Eigenvalues --- 0.28332 0.28981 0.29854 0.30650 0.32060 Eigenvalues --- 0.32582 0.32641 0.33819 0.34516 0.34522 Eigenvalues --- 0.34568 0.34682 0.34766 0.34878 0.35111 Eigenvalues --- 0.35440 0.35494 0.35542 0.35588 0.35640 Eigenvalues --- 0.35730 0.35822 0.36045 0.36075 0.36250 Eigenvalues --- 0.36425 0.40345 0.41504 0.41949 0.42613 Eigenvalues --- 0.43103 0.43598 0.44113 0.45996 0.46199 Eigenvalues --- 0.46545 0.46830 0.47567 0.47770 0.47886 Eigenvalues --- 0.47974 0.49131 0.49543 0.50000 0.52195 Eigenvalues --- 0.52530 0.53539 0.55151 0.56418 0.61413 Eigenvalues --- 0.64115 0.65428 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.79812966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89652239D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 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1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 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 0.000036 0.000004 NO Predicted change in Energy=-1.311337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700873 2.596249 2 9 0 -3.549677 -1.000758 1.766264 3 9 0 -6.991787 -0.957074 -1.399304 4 8 0 -0.814823 0.236790 -1.265382 5 7 0 -2.119587 2.019190 0.700792 6 7 0 1.555881 -1.052531 0.249815 7 7 0 -1.849193 2.725839 -0.421448 8 7 0 -3.659185 3.572165 0.623380 9 7 0 8.633514 0.989642 -1.670688 10 6 0 -1.514224 -0.222241 -0.134403 11 6 0 -0.878657 -1.580653 0.289009 12 6 0 -1.367561 0.817609 1.004282 13 6 0 -2.998774 -0.433035 -0.467703 14 6 0 -0.818994 -2.561775 -0.886277 15 6 0 0.489608 -1.408117 0.897895 16 6 0 -3.943031 -0.806598 0.487174 17 6 0 -3.470914 -0.247074 -1.766974 18 6 0 2.659175 -0.984093 1.074748 19 6 0 -5.286094 -0.988997 0.207883 20 6 0 -4.810045 -0.419434 -2.100339 21 6 0 -3.204252 2.529779 1.300498 22 6 0 2.417776 -1.300070 2.383188 23 6 0 -5.695326 -0.787495 -1.100865 24 6 0 3.954257 -0.573956 0.498316 25 6 0 -2.799553 3.644632 -0.421996 26 6 0 5.152421 -0.726616 1.207271 27 6 0 3.990788 -0.017079 -0.785960 28 6 0 6.357906 -0.324093 0.655505 29 6 0 5.190864 0.386945 -1.349319 30 6 0 6.380038 0.235794 -0.627381 31 6 0 7.626276 0.652417 -1.204475 32 1 0 -1.530049 -1.997431 1.061939 33 1 0 -0.313465 1.081791 1.108070 34 1 0 -1.735776 0.429434 1.952777 35 1 0 -0.160511 -2.178888 -1.666717 36 1 0 -1.815200 -2.714680 -1.308042 37 1 0 -0.436352 -3.526931 -0.546343 38 1 0 -1.012991 1.183535 -1.365879 39 1 0 -2.758175 0.034142 -2.532321 40 1 0 -5.982968 -1.275859 0.984901 41 1 0 -5.163921 -0.272640 -3.113434 42 1 0 -3.613675 2.120682 2.212700 43 1 0 3.102706 -1.306873 3.218042 44 1 0 -2.867095 4.390578 -1.200646 45 1 0 5.152879 -1.174135 2.194862 46 1 0 3.064551 0.097172 -1.336333 47 1 0 7.280866 -0.447090 1.210473 48 1 0 5.210564 0.819769 -2.343036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599724 4.266360 6.292705 0.000000 5 N 5.073769 3.507204 6.083328 2.957229 0.000000 6 N 2.560109 5.326258 8.705822 3.094900 4.811228 7 N 5.960521 4.643841 6.400494 2.824449 1.353472 8 N 7.159345 4.714849 5.975909 4.773106 2.188169 9 N 9.347974 12.814229 15.748441 9.486945 11.059524 10 C 3.851012 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106913 6.372568 2.392343 3.829927 12 C 3.663062 2.940868 6.368567 2.407124 1.449637 13 C 5.014880 2.369897 4.133600 2.419628 2.855128 14 C 3.920847 4.114531 6.398565 2.824128 5.019519 15 C 1.745011 4.151606 7.839122 3.014470 4.311982 16 C 5.234332 1.352219 3.588364 3.734407 3.369816 17 C 6.251440 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247264 9.963068 4.362961 5.656511 19 C 6.542721 2.333202 2.343813 4.864703 4.395329 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943021 3.577842 5.813132 4.189381 1.340465 22 C 1.715535 6.006720 10.147156 5.111135 5.868187 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981577 7.622262 11.115918 5.148987 6.607343 25 C 7.097797 5.189491 6.301242 4.032845 2.089274 26 C 4.705540 8.724342 12.422928 6.530710 7.789614 27 C 4.968969 8.021227 11.039780 4.836134 6.610106 28 C 6.079533 9.992591 13.521732 7.446640 8.795506 29 C 6.287217 9.382411 12.256667 6.008150 7.765943 30 C 6.759387 10.288724 13.447101 7.223093 8.785680 31 C 8.190409 11.681618 14.707692 8.451545 10.023969 32 H 2.775225 2.359730 6.080349 3.304500 4.075688 33 H 3.334290 3.904267 7.419156 2.568787 2.075252 34 H 3.346348 2.317428 6.386275 3.352882 2.059637 35 H 4.388046 4.965862 6.944830 2.534697 5.202589 36 H 4.787523 3.923939 5.467592 3.116689 5.151465 37 H 3.827496 4.628443 7.092632 3.850435 5.928582 38 H 5.212846 4.584346 6.350538 0.972470 2.488775 39 H 6.458626 4.491695 4.493296 2.328694 3.847236 40 H 6.949122 2.570430 2.608404 5.836232 5.085644 41 H 8.353037 5.191088 2.597651 4.752837 5.391546 42 H 5.823230 3.153853 5.825015 4.845583 2.128019 43 H 2.452408 6.815832 11.105901 6.150693 6.683681 44 H 8.043789 6.191525 6.756473 4.633570 3.130130 45 H 4.439173 8.714828 12.667204 7.041127 8.081976 46 H 4.898321 7.387798 10.111643 3.882533 5.892310 47 H 6.780115 10.858918 14.518252 8.493393 9.731949 48 H 7.108277 9.845937 12.367101 6.148698 8.027117 6 7 8 9 10 6 N 0.000000 7 N 5.130419 0.000000 8 N 6.980277 2.254774 0.000000 9 N 7.612600 10.698697 12.768814 0.000000 10 C 3.203522 2.980902 4.424094 10.334671 0.000000 11 C 2.491470 4.471304 5.864697 10.046304 1.558367 12 C 3.551501 2.430230 3.603360 10.354060 1.549000 13 C 4.652257 3.361869 4.203359 11.780548 1.536038 14 C 3.034560 5.407054 6.926107 10.128069 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509524 4.205694 4.390066 12.886129 2.574283 17 C 5.475844 3.643986 4.509526 12.167823 2.548439 18 C 1.379295 6.027236 7.802877 6.864822 4.411318 19 C 6.842399 5.099839 4.860418 14.184482 3.864204 20 C 6.815354 4.634443 4.967493 13.524029 3.842684 21 C 6.049442 2.199937 1.323639 12.301734 3.533943 22 C 2.314179 6.502381 7.985302 7.766086 4.791723 23 C 7.380690 5.253367 5.111313 14.449864 4.328415 24 C 2.458250 6.739038 8.670089 5.389329 5.516187 25 C 6.440844 1.321879 1.355371 11.803525 4.085032 26 C 3.736047 7.974633 9.821652 4.831790 6.818992 27 C 2.841436 6.462340 8.566854 4.832301 5.547232 28 C 4.873874 8.821473 10.748208 3.509340 7.912318 29 C 4.224029 7.476214 9.610439 3.509752 6.841443 30 C 5.069689 8.600173 10.652782 2.595174 7.922891 31 C 6.470819 9.731224 11.799475 1.160001 9.244395 32 H 3.327965 4.961005 5.978792 10.940195 2.140744 33 H 2.964184 2.720437 4.198896 9.369014 2.164732 34 H 3.991404 3.305040 3.917085 10.998432 2.197746 35 H 2.808519 5.334668 7.110546 9.347432 2.830016 36 H 4.068642 5.512391 6.830453 11.091851 2.771330 37 H 3.274984 6.411618 7.883657 10.194413 3.500354 38 H 3.769557 1.992457 4.082284 9.653266 1.934936 39 H 5.247115 3.539388 4.825751 11.464116 2.713513 40 H 7.577894 5.922795 5.388321 15.027514 4.725740 41 H 7.554827 5.217767 5.568710 13.929970 4.711417 42 H 6.375461 3.227746 2.152861 12.897813 3.925031 43 H 3.356744 7.350507 8.732722 7.730686 5.807870 44 H 7.161982 2.101102 2.150413 12.002138 4.923945 45 H 4.091013 8.431126 10.131603 5.633758 7.126138 46 H 2.472603 5.647281 7.818227 5.649925 4.744664 47 H 5.836512 9.802480 11.669781 3.492126 8.900161 48 H 4.856448 7.560805 9.749243 3.492491 7.154483 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837527 4.492082 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411995 5.890264 4.293292 2.217677 19 C 4.447712 4.387821 2.448947 4.860637 5.831853 20 C 4.744810 4.797878 2.438521 4.689568 6.168729 21 C 4.829819 2.528380 3.456446 6.032856 5.414215 22 C 3.915454 4.551343 6.182099 4.770533 2.436309 23 C 5.075545 5.073219 2.792477 5.193528 6.529443 24 C 4.941083 5.523966 7.021232 5.352798 3.585984 25 C 5.612394 3.475187 4.082786 6.531282 6.171788 26 C 6.160072 6.703432 8.326687 6.588517 4.722498 27 C 5.226071 5.710830 7.009158 5.442384 4.126574 28 C 7.353986 7.817159 9.424486 7.674126 5.972502 29 C 6.587461 6.981250 8.277669 6.710273 5.511263 30 C 7.538428 7.938900 9.403986 7.727839 6.302863 31 C 8.919135 9.262560 10.705734 9.041840 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624642 34 H 2.746493 1.088993 2.863170 4.224694 3.072736 35 H 2.167598 4.191682 3.541380 1.090545 2.755717 36 H 2.171107 4.245502 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780873 3.754882 39 H 3.755004 3.880101 2.130443 3.634373 4.939087 40 H 5.160538 5.068033 3.424298 5.641055 6.474512 41 H 5.625923 5.705837 3.422496 5.392472 7.024419 42 H 4.988064 2.864140 3.752883 6.272104 5.569386 43 H 4.950297 5.421941 7.181669 5.813772 3.495943 44 H 6.467500 4.458298 4.880757 7.254568 7.021125 45 H 6.338529 6.921030 8.607435 6.861649 4.845922 46 H 4.583199 5.063707 6.148134 4.728051 3.726660 47 H 8.289262 8.742841 10.415732 8.629947 6.866037 48 H 7.054665 7.380804 8.513497 7.064882 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796806 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512649 4.146252 6.839447 4.231980 4.779343 22 C 6.655693 7.280750 1.367527 8.011138 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900721 7.769914 1.475711 9.254226 9.142749 25 C 4.684824 4.171938 7.311843 5.296239 4.834826 26 C 9.124263 9.134441 2.510007 10.489529 10.501684 27 C 8.074013 7.529428 2.484058 9.380453 8.907533 28 C 10.313605 10.123243 3.780473 11.671556 11.503343 29 C 9.392832 8.694989 3.763681 10.681046 10.061434 30 C 10.435256 9.928399 4.269683 11.759950 11.305613 31 C 11.783007 11.147786 5.704833 13.092681 12.514532 32 H 2.751530 3.851423 4.310060 3.981737 4.821665 33 H 4.138269 4.472276 3.620162 5.461276 5.724229 34 H 2.923652 4.159918 4.699424 4.202542 5.157466 35 H 4.563976 3.834152 4.110206 5.585836 4.990177 36 H 3.375091 3.006840 5.356553 4.162105 3.855513 37 H 4.556881 4.632059 4.321602 5.525392 5.585752 38 H 3.997445 2.872091 4.913255 5.045398 4.186474 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413924 4.632974 7.091065 4.060342 5.146435 43 H 7.572999 8.317815 2.212378 8.918187 9.575194 44 H 5.569292 4.710960 8.037672 6.064267 5.265046 45 H 9.262119 9.535481 2.740316 10.628006 10.875577 46 H 7.297135 6.558678 2.673346 8.561404 7.928420 47 H 11.252922 11.158225 4.654763 12.618531 12.536042 48 H 9.718202 8.765733 4.630848 10.952564 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888190 0.000000 23 C 4.793360 8.844422 0.000000 24 C 7.843527 2.537865 9.783529 0.000000 25 C 2.091330 7.716195 5.337613 8.016071 0.000000 26 C 8.969213 3.031487 11.090754 1.400543 9.219339 27 C 7.912546 3.763500 9.721806 1.400290 7.723297 28 C 9.999774 4.411581 12.189339 2.421708 10.038468 29 C 9.060422 4.946478 10.952177 2.422041 8.678664 30 C 10.041798 5.207872 12.127891 2.794155 9.794246 31 C 11.273851 6.619064 13.399596 4.229328 10.874904 32 H 4.832753 4.221059 4.846772 5.693994 5.970476 33 H 3.238880 3.841727 6.110487 4.618089 3.884570 34 H 2.644493 4.519782 5.146230 5.958080 4.136263 35 H 6.343521 4.880740 5.735010 4.918790 6.513620 36 H 6.019826 5.791752 4.337320 6.413444 6.495758 37 H 6.910559 4.656942 5.955570 5.393405 7.551920 38 H 3.704533 5.656321 5.087186 5.589056 3.184292 39 H 4.595399 7.261737 3.369126 7.389945 4.182203 40 H 4.722684 8.516354 2.161401 9.973859 6.026999 41 H 5.583605 9.420754 2.144272 9.812069 5.308398 42 H 1.080324 6.936066 4.875497 8.214242 3.150689 43 H 7.627227 1.079887 9.814687 2.942655 8.520794 44 H 3.135597 8.553199 5.900956 8.606039 1.080414 45 H 9.184797 2.744469 11.344376 2.162216 9.659691 46 H 7.222765 4.025599 8.807583 2.146609 6.914347 47 H 10.899887 5.074690 13.184829 3.404349 11.000999 48 H 9.327840 5.884775 11.093454 3.405005 8.708169 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149485 8.073728 7.527954 8.391101 33 H 5.758133 4.829230 6.832900 6.067884 6.966383 34 H 7.024207 6.363457 8.231550 7.673590 8.518283 35 H 6.212581 4.762608 7.163990 5.943186 7.049092 36 H 7.669873 6.423327 8.738999 7.662031 8.736735 37 H 6.492405 5.654737 7.606876 6.901359 7.786389 38 H 6.948531 5.178376 7.790318 6.254810 7.490025 39 H 8.782985 6.971434 9.664031 8.044326 9.336830 40 H 11.151144 10.207658 12.381903 11.535511 12.558999 41 H 11.193815 9.449399 12.122708 10.524672 11.819558 42 H 9.271592 8.449250 10.384325 9.654726 10.559032 43 H 2.929374 4.299336 4.257790 5.300020 5.282803 44 H 9.813072 8.162718 10.524927 8.998994 10.153834 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280804 3.311165 0.000000 34 H 9.882610 2.593374 1.778220 0.000000 35 H 8.298434 3.058451 4.284258 4.731336 0.000000 36 H 10.024447 2.492503 4.744049 4.530420 1.775871 37 H 9.105276 2.474290 4.898214 4.856637 1.774414 38 H 8.657082 4.034873 2.572958 3.479162 3.481826 39 H 10.487243 4.307469 4.508505 4.617105 3.520600 40 H 13.918446 4.511661 6.141412 4.677975 6.461233 41 H 12.964914 5.797730 6.571339 6.157238 5.546249 42 H 11.839315 4.756532 3.631925 2.540548 6.742441 43 H 6.622701 5.156362 4.672036 5.294012 5.938844 44 H 11.139332 6.907507 4.774858 5.187931 7.120442 45 H 4.583610 6.828093 6.012590 7.076977 6.644805 46 H 4.597284 5.590118 4.284341 5.828532 3.961140 47 H 2.675855 8.947505 7.747375 9.089507 8.164034 48 H 2.675816 8.060170 6.518718 8.176675 6.188522 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815874 0.000000 39 H 3.153424 4.692143 2.393190 0.000000 40 H 4.969716 6.178752 6.022911 4.948357 0.000000 41 H 4.520722 6.287310 4.733351 2.493877 4.298097 42 H 6.245867 7.042955 4.521949 5.253641 4.319436 43 H 6.830312 5.623538 6.644804 8.319550 9.356140 44 H 7.183503 8.308042 3.708117 4.556727 6.825964 45 H 7.949701 6.655025 7.500362 9.294674 11.201849 46 H 5.631987 5.100444 4.219881 5.944618 9.440918 47 H 9.706869 8.492778 8.836548 10.724851 13.291615 48 H 7.932522 7.349120 6.310293 8.009609 11.864315 41 42 43 44 45 41 H 0.000000 42 H 6.041436 0.000000 43 H 10.463955 7.607142 0.000000 44 H 5.538932 4.166622 9.360784 0.000000 45 H 11.637313 9.365287 2.295153 10.335158 0.000000 46 H 8.426303 7.828724 4.766040 7.323672 4.294960 47 H 13.175709 11.237834 4.714507 11.497723 2.454780 48 H 10.460249 10.015702 6.315952 8.905297 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970917111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549758639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2498 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3340 2932. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003422 -0.000002332 2 9 0.000000396 -0.000002289 -0.000000387 3 9 -0.000000414 0.000002018 0.000000449 4 8 -0.000000284 0.000001703 0.000000608 5 7 0.000000199 -0.000000900 0.000003350 6 7 0.000000030 -0.000000313 -0.000001569 7 7 -0.000000125 0.000000518 0.000004154 8 7 0.000000304 -0.000000717 0.000005636 9 7 -0.000000383 0.000001928 -0.000000563 10 6 -0.000000032 0.000000151 0.000000221 11 6 0.000000031 -0.000000365 -0.000001766 12 6 0.000000307 -0.000001356 0.000001475 13 6 -0.000000143 0.000000665 0.000000302 14 6 -0.000000282 0.000001177 -0.000003077 15 6 0.000000201 -0.000001350 -0.000001894 16 6 0.000000213 -0.000000532 -0.000000037 17 6 -0.000000425 0.000002429 0.000000576 18 6 0.000000290 -0.000001563 -0.000001783 19 6 -0.000000083 -0.000000162 -0.000000049 20 6 -0.000000483 0.000002894 0.000000667 21 6 0.000000436 -0.000001751 0.000004201 22 6 0.000000533 -0.000003294 -0.000002235 23 6 -0.000000170 0.000001586 0.000000506 24 6 0.000000086 -0.000000821 -0.000001604 25 6 0.000000038 0.000000700 0.000005643 26 6 0.000000240 -0.000001740 -0.000002093 27 6 -0.000000161 0.000000869 -0.000000781 28 6 0.000000143 -0.000001073 -0.000001864 29 6 -0.000000306 0.000001605 -0.000000558 30 6 -0.000000156 0.000000585 -0.000000986 31 6 -0.000000183 0.000001384 -0.000000848 32 1 0.000000201 -0.000001417 -0.000002164 33 1 0.000000310 -0.000001497 0.000001638 34 1 0.000000458 -0.000002586 0.000001096 35 1 -0.000000445 0.000002184 -0.000002742 36 1 -0.000000390 0.000001747 -0.000003080 37 1 -0.000000211 0.000000698 -0.000004478 38 1 -0.000000257 0.000001814 0.000001937 39 1 -0.000000587 0.000003402 0.000000808 40 1 0.000000223 -0.000001168 -0.000000167 41 1 -0.000000722 0.000004248 0.000000970 42 1 0.000000563 -0.000002878 0.000003802 43 1 0.000000726 -0.000004391 -0.000002345 44 1 -0.000000161 0.000001643 0.000006635 45 1 0.000000494 -0.000003142 -0.000002628 46 1 -0.000000303 0.000001689 -0.000000461 47 1 0.000000277 -0.000001876 -0.000002189 48 1 -0.000000515 0.000002966 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000033 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= 3.91D-11 DEPred=-1.31D-11 R=-2.98D+00 Trust test=-2.98D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00306 0.00361 0.00481 0.00525 Eigenvalues --- 0.00629 0.00918 0.01197 0.01476 0.01630 Eigenvalues --- 0.01706 0.01855 0.01973 0.02093 0.02101 Eigenvalues --- 0.02146 0.02160 0.02165 0.02196 0.02207 Eigenvalues --- 0.02212 0.02214 0.02242 0.02250 0.02270 Eigenvalues --- 0.02275 0.02289 0.02300 0.02330 0.02471 Eigenvalues --- 0.02516 0.02679 0.03000 0.03611 0.03894 Eigenvalues --- 0.04973 0.05163 0.05314 0.05573 0.05613 Eigenvalues --- 0.05693 0.06034 0.06520 0.06564 0.06891 Eigenvalues --- 0.07597 0.08340 0.08441 0.09307 0.12340 Eigenvalues --- 0.14629 0.14928 0.15438 0.15875 0.15966 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16039 0.16089 0.16161 0.16416 0.16875 Eigenvalues --- 0.17645 0.19537 0.21501 0.21921 0.22157 Eigenvalues --- 0.22797 0.23096 0.23248 0.23905 0.24067 Eigenvalues --- 0.24226 0.24717 0.24836 0.25019 0.25229 Eigenvalues --- 0.25572 0.25870 0.26000 0.26599 0.27399 Eigenvalues --- 0.28304 0.28990 0.29864 0.30505 0.31996 Eigenvalues --- 0.32560 0.32643 0.33872 0.34513 0.34517 Eigenvalues --- 0.34556 0.34677 0.34715 0.34863 0.35117 Eigenvalues --- 0.35440 0.35494 0.35540 0.35591 0.35643 Eigenvalues --- 0.35735 0.35815 0.36045 0.36070 0.36241 Eigenvalues --- 0.36424 0.40353 0.41426 0.41949 0.42615 Eigenvalues --- 0.43087 0.43594 0.44096 0.46000 0.46081 Eigenvalues --- 0.46572 0.46830 0.47558 0.47771 0.47902 Eigenvalues --- 0.47971 0.49125 0.49675 0.49992 0.52160 Eigenvalues --- 0.52499 0.53538 0.55164 0.56418 0.61357 Eigenvalues --- 0.63954 0.65472 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.49466010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93589448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 -0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 -0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02788 D11 1.05852 0.00000 0.00000 0.00000 0.00000 1.05852 D12 3.12160 0.00000 0.00000 0.00000 0.00000 3.12160 D13 1.97349 0.00000 0.00000 0.00000 0.00000 1.97350 D14 -2.22329 -0.00000 0.00000 0.00000 0.00000 -2.22329 D15 -0.16021 0.00000 0.00000 0.00000 0.00000 -0.16021 D16 -0.01597 -0.00000 0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 -0.00000 0.00000 -0.00000 -0.00000 3.13219 D18 -3.02905 -0.00000 0.00000 -0.00000 -0.00000 -3.02905 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D21 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13792 D22 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D25 3.13555 -0.00000 0.00000 -0.00000 -0.00000 3.13555 D26 0.01435 0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 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0.00000 -0.00000 -0.00000 1.20371 D48 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D49 0.06330 0.00000 0.00000 0.00000 0.00000 0.06330 D50 1.14851 0.00000 0.00000 0.00000 0.00000 1.14851 D51 -1.99959 0.00000 0.00000 0.00000 0.00000 -1.99959 D52 -0.97019 -0.00000 0.00000 0.00000 0.00000 -0.97019 D53 2.16489 -0.00000 0.00000 0.00000 0.00000 2.16490 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98383 0.00000 0.00000 -0.00000 -0.00000 -0.98383 D56 -3.07148 0.00000 0.00000 -0.00000 -0.00000 -3.07148 D57 -1.07260 -0.00000 0.00000 -0.00000 -0.00000 -1.07260 D58 3.10819 -0.00000 0.00000 -0.00000 -0.00000 3.10818 D59 1.02054 -0.00000 0.00000 -0.00000 -0.00000 1.02054 D60 -3.12418 0.00000 0.00000 -0.00000 -0.00000 -3.12418 D61 1.05661 0.00000 0.00000 -0.00000 -0.00000 1.05661 D62 -1.03104 0.00000 0.00000 -0.00000 -0.00000 -1.03104 D63 1.92993 0.00000 0.00000 0.00001 0.00001 1.92994 D64 -1.22241 0.00000 0.00000 0.00001 0.00001 -1.22240 D65 -2.17095 0.00000 0.00000 0.00001 0.00001 -2.17094 D66 0.95989 0.00000 0.00000 0.00001 0.00001 0.95991 D67 -0.10481 0.00000 0.00000 0.00001 0.00001 -0.10480 D68 3.02604 0.00000 0.00000 0.00001 0.00001 3.02605 D69 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D70 3.13083 0.00000 0.00000 0.00000 0.00000 3.13083 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13273 -0.00000 0.00000 -0.00000 -0.00000 -3.13273 D74 0.01629 0.00000 0.00000 -0.00000 -0.00000 0.01629 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12335 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92629 0.00000 0.00000 0.00006 0.00006 -2.92623 D90 0.21693 0.00000 0.00000 0.00006 0.00006 0.21699 D91 0.22996 0.00000 0.00000 0.00006 0.00006 0.23002 D92 -2.91001 0.00000 0.00000 0.00006 0.00006 -2.90995 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.640891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700884 2.596251 2 9 0 -3.549673 -1.000738 1.766273 3 9 0 -6.991792 -0.957076 -1.399285 4 8 0 -0.814823 0.236769 -1.265394 5 7 0 -2.119573 2.019193 0.700769 6 7 0 1.555877 -1.052532 0.249818 7 7 0 -1.849180 2.725830 -0.421478 8 7 0 -3.659162 3.572176 0.623350 9 7 0 8.633503 0.989679 -1.670671 10 6 0 -1.514223 -0.222249 -0.134408 11 6 0 -0.878660 -1.580659 0.289015 12 6 0 -1.367552 0.817611 1.004268 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819002 -2.561791 -0.886262 15 6 0 0.489606 -1.408123 0.897899 16 6 0 -3.943030 -0.806590 0.487183 17 6 0 -3.470918 -0.247092 -1.766973 18 6 0 2.659172 -0.984098 1.074750 19 6 0 -5.286095 -0.988987 0.207898 20 6 0 -4.810050 -0.419451 -2.100332 21 6 0 -3.204233 2.529793 1.300474 22 6 0 2.417776 -1.300080 2.383190 23 6 0 -5.695330 -0.787498 -1.100851 24 6 0 3.954252 -0.573954 0.498320 25 6 0 -2.799534 3.644629 -0.422030 26 6 0 5.152425 -0.726679 1.207247 27 6 0 3.990772 -0.017004 -0.785925 28 6 0 6.357909 -0.324147 0.655484 29 6 0 5.190847 0.387029 -1.349280 30 6 0 6.380030 0.235814 -0.627370 31 6 0 7.626266 0.652446 -1.204461 32 1 0 -1.530054 -1.997429 1.061949 33 1 0 -0.313454 1.081789 1.108051 34 1 0 -1.735766 0.429446 1.952767 35 1 0 -0.160518 -2.178913 -1.666706 36 1 0 -1.815208 -2.714697 -1.308026 37 1 0 -0.436362 -3.526945 -0.546321 38 1 0 -1.012988 1.183514 -1.365898 39 1 0 -2.758179 0.034113 -2.532325 40 1 0 -5.982967 -1.275839 0.984920 41 1 0 -5.163928 -0.272667 -3.113428 42 1 0 -3.613654 2.120706 2.212681 43 1 0 3.102708 -1.306881 3.218042 44 1 0 -2.867075 4.390569 -1.200687 45 1 0 5.152889 -1.174259 2.194810 46 1 0 3.064527 0.097296 -1.336276 47 1 0 7.280875 -0.447195 1.210428 48 1 0 5.210538 0.819911 -2.342972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599731 4.266360 6.292705 0.000000 5 N 5.073781 3.507203 6.083331 2.957229 0.000000 6 N 2.560109 5.326252 8.705820 3.094897 4.811215 7 N 5.960534 4.643840 6.400498 2.824449 1.353472 8 N 7.159356 4.714850 5.975919 4.773107 2.188169 9 N 9.347971 12.814215 15.748440 9.486938 11.059488 10 C 3.851018 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106913 6.372566 2.392343 3.829927 12 C 3.663073 2.940866 6.368568 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419628 2.855129 14 C 3.920841 4.114534 6.398566 2.824127 5.019519 15 C 1.745011 4.151603 7.839120 3.014472 4.311980 16 C 5.234332 1.352219 3.588364 3.734407 3.369816 17 C 6.251442 3.613587 3.610516 2.746004 3.612745 18 C 2.534318 6.247258 9.963066 4.362961 5.656503 19 C 6.542720 2.333202 2.343813 4.864703 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586045 21 C 5.943032 3.577842 5.813137 4.189381 1.340465 22 C 1.715535 6.006716 10.147154 5.111141 5.868190 23 C 7.497852 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622253 11.115915 5.148984 6.607326 25 C 7.097809 5.189491 6.301250 4.032846 2.089274 26 C 4.705541 8.724341 12.422926 6.530715 7.789627 27 C 4.968966 8.021207 11.039776 4.836118 6.610044 28 C 6.079533 9.992587 13.521730 7.446642 8.795510 29 C 6.287213 9.382390 12.256664 6.008135 7.765880 30 C 6.759384 10.288711 13.447098 7.223087 8.785650 31 C 8.190407 11.681605 14.707690 8.451538 10.023936 32 H 2.775223 2.359730 6.080345 3.304500 4.075688 33 H 3.334304 3.904265 7.419157 2.568787 2.075252 34 H 3.346358 2.317426 6.386275 3.352882 2.059637 35 H 4.388041 4.965864 6.944833 2.534696 5.202588 36 H 4.787518 3.923944 5.467593 3.116687 5.151467 37 H 3.827485 4.628446 7.092632 3.850434 5.928582 38 H 5.212856 4.584345 6.350538 0.972470 2.488775 39 H 6.458629 4.491694 4.493296 2.328694 3.847239 40 H 6.949120 2.570431 2.608404 5.836232 5.085645 41 H 8.353037 5.191087 2.597651 4.752838 5.391550 42 H 5.823239 3.153853 5.825020 4.845583 2.128019 43 H 2.452409 6.815829 11.105899 6.150699 6.683686 44 H 8.043801 6.191525 6.756482 4.633571 3.130130 45 H 4.439175 8.714834 12.667201 7.041136 8.082017 46 H 4.898316 7.387769 10.111638 3.882504 5.892210 47 H 6.780116 10.858920 14.518251 8.493400 9.731971 48 H 7.108273 9.845911 12.367097 6.148676 8.027028 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980264 2.254773 0.000000 9 N 7.612601 10.698661 12.768768 0.000000 10 C 3.203516 2.980902 4.424095 10.334661 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551488 2.430230 3.603360 10.354033 1.549000 13 C 4.652253 3.361870 4.203363 11.780542 1.536038 14 C 3.034566 5.407054 6.926109 10.128084 2.553835 15 C 1.297455 4.929528 6.487760 8.869615 2.547015 16 C 5.509520 4.205694 4.390070 12.886120 2.574283 17 C 5.475842 3.643989 4.509533 12.167822 2.548439 18 C 1.379295 6.027230 7.802867 6.864821 4.411315 19 C 6.842395 5.099840 4.860424 14.184475 3.864204 20 C 6.815352 4.634447 4.967502 13.524029 3.842684 21 C 6.049428 2.199936 1.323639 12.301693 3.533943 22 C 2.314179 6.502386 7.985305 7.766083 4.791725 23 C 7.380688 5.253370 5.111322 14.449862 4.328415 24 C 2.458250 6.739023 8.670069 5.389328 5.516182 25 C 6.440831 1.321879 1.355371 11.803482 4.085033 26 C 3.736042 7.974649 9.821667 4.831790 6.818994 27 C 2.841442 6.462275 8.566783 4.832301 5.547213 28 C 4.873871 8.821480 10.748212 3.509339 7.912318 29 C 4.224033 7.476147 9.610363 3.509752 6.841425 30 C 5.069689 8.600143 10.652745 2.595174 7.922882 31 C 6.470819 9.731190 11.799433 1.160001 9.244385 32 H 3.327966 4.961005 5.978793 10.940197 2.140744 33 H 2.964168 2.720438 4.198895 9.368982 2.164731 34 H 3.991392 3.305040 3.917085 10.998405 2.197746 35 H 2.808524 5.334667 7.110548 9.347448 2.830016 36 H 4.068647 5.512391 6.830458 11.091865 2.771330 37 H 3.274992 6.411618 7.883660 10.194436 3.500353 38 H 3.769551 1.992457 4.082285 9.653251 1.934935 39 H 5.247113 3.539392 4.825758 11.464117 2.713513 40 H 7.577890 5.922796 5.388325 15.027506 4.725740 41 H 7.554826 5.217771 5.568721 13.929974 4.711417 42 H 6.375447 3.227746 2.152861 12.897772 3.925032 43 H 3.356744 7.350514 8.732726 7.730679 5.807873 44 H 7.161970 2.101102 2.150413 12.002093 4.923946 45 H 4.091003 8.431170 10.131652 5.633759 7.126146 46 H 2.472615 5.647173 7.818115 5.649926 4.744634 47 H 5.836507 9.802505 11.669808 3.492125 8.900165 48 H 4.856455 7.560707 9.749134 3.492492 7.154458 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837530 4.492080 17 C 3.567253 3.638339 1.394849 3.628518 4.912767 18 C 3.672808 4.411987 5.890262 4.293294 2.217677 19 C 4.447711 4.387821 2.448947 4.860640 5.831851 20 C 4.744809 4.797880 2.438521 4.689568 6.168728 21 C 4.829820 2.528380 3.456449 6.032858 5.414213 22 C 3.915454 4.551346 6.182100 4.770530 2.436309 23 C 5.075544 5.073220 2.792477 5.193529 6.529441 24 C 4.941083 5.523951 7.021228 5.352804 3.585983 25 C 5.612395 3.475188 4.082789 6.531284 6.171787 26 C 6.160066 6.703442 8.326688 6.588502 4.722494 27 C 5.226077 5.710780 7.009146 5.442419 4.126577 28 C 7.353982 7.817161 9.424486 7.674117 5.972499 29 C 6.587467 6.981202 8.277657 6.710306 5.511266 30 C 7.538429 7.938876 9.403980 7.727850 6.302862 31 C 8.919137 9.262534 10.705727 9.041853 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624639 34 H 2.746493 1.088993 2.863170 4.224694 3.072733 35 H 2.167598 4.191680 3.541382 1.090545 2.755717 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163664 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424312 2.713550 3.780872 3.754883 39 H 3.755002 3.880103 2.130443 3.634370 4.939087 40 H 5.160538 5.068033 3.424298 5.641058 6.474509 41 H 5.625921 5.705838 3.422496 5.392471 7.024418 42 H 4.988065 2.864140 3.752885 6.272106 5.569384 43 H 4.950297 5.421945 7.181671 5.813769 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021125 45 H 6.338517 6.921061 8.607439 6.861613 4.845914 46 H 4.583212 5.063628 6.148115 4.728113 3.726667 47 H 8.289256 8.742856 10.415735 8.629927 6.866032 48 H 7.054674 7.380738 8.513481 7.064932 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796806 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512651 4.146257 6.839437 4.231984 4.779349 22 C 6.655691 7.280752 1.367527 8.011136 8.550961 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769912 1.475711 9.254221 9.142748 25 C 4.684827 4.171944 7.311835 5.296244 4.834834 26 C 9.124263 9.134442 2.510006 10.489528 10.501684 27 C 8.073999 7.529423 2.484057 9.380442 8.907530 28 C 10.313603 10.123244 3.780473 11.671553 11.503343 29 C 9.392817 8.694984 3.763681 10.681036 10.061432 30 C 10.435247 9.928397 4.269682 11.759943 11.305612 31 C 11.782998 11.147784 5.704832 13.092674 12.514531 32 H 2.751528 3.851420 4.310060 3.981733 4.821660 33 H 4.138269 4.472277 3.620153 5.461276 5.724230 34 H 2.923651 4.159919 4.699415 4.202541 5.157466 35 H 4.563979 3.834153 4.110208 5.585839 4.990179 36 H 3.375096 3.006839 5.356554 4.162109 3.855512 37 H 4.556883 4.632058 4.321606 5.525394 5.585751 38 H 3.997445 2.872092 4.913254 5.045397 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413926 4.632978 7.091054 4.060346 5.146440 43 H 7.572998 8.317817 2.212377 8.918185 9.575195 44 H 5.569294 4.710966 8.037665 6.064272 5.265055 45 H 9.262122 9.535482 2.740314 10.628007 10.875575 46 H 7.297114 6.558670 2.673345 8.561388 7.928416 47 H 11.252924 11.158226 4.654763 12.618532 12.536043 48 H 9.718183 8.765726 4.630847 10.952550 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793366 8.844420 0.000000 24 C 7.843507 2.537864 9.783526 0.000000 25 C 2.091330 7.716199 5.337620 8.016053 0.000000 26 C 8.969227 3.031491 11.090753 1.400543 9.219356 27 C 7.912480 3.763494 9.721801 1.400290 7.723227 28 C 9.999777 4.411582 12.189338 2.421708 10.038475 29 C 9.060353 4.946473 10.952172 2.422041 8.678590 30 C 10.041763 5.207869 12.127888 2.794155 9.794211 31 C 11.273812 6.619061 13.399593 4.229327 10.874864 32 H 4.832754 4.221058 4.846768 5.693994 5.970477 33 H 3.238880 3.841731 6.110488 4.618071 3.884571 34 H 2.644493 4.519782 5.146230 5.958065 4.136263 35 H 6.343522 4.880738 5.735012 4.918797 6.513621 36 H 6.019829 5.791750 4.337322 6.413450 6.495761 37 H 6.910560 4.656937 5.955570 5.393415 7.551921 38 H 3.704533 5.656328 5.087186 5.589050 3.184292 39 H 4.595403 7.261740 3.369126 7.389945 4.182210 40 H 4.722687 8.516351 2.161401 9.973853 6.027003 41 H 5.583612 9.420755 2.144272 9.812069 5.308408 42 H 1.080324 6.936065 4.875502 8.214222 3.150689 43 H 7.627230 1.079887 9.814686 2.942651 8.520800 44 H 3.135597 8.553204 5.900964 8.606022 1.080414 45 H 9.184842 2.744478 11.344374 2.162215 9.659739 46 H 7.222662 4.025590 8.807575 2.146609 6.914234 47 H 10.899911 5.074694 13.184829 3.404348 11.001027 48 H 9.327742 5.884768 11.093448 3.405004 8.708060 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527959 8.391102 33 H 5.758145 4.829167 6.832903 6.067825 6.966354 34 H 7.024215 6.363410 8.231550 7.673544 8.518259 35 H 6.212564 4.762650 7.163980 5.943225 7.049105 36 H 7.669858 6.423359 8.738990 7.662063 8.736746 37 H 6.492383 5.654787 7.606863 6.901407 7.786407 38 H 6.948542 5.178343 7.790324 6.254777 7.490011 39 H 8.782987 6.971432 9.664033 8.044324 9.336830 40 H 11.151142 10.207646 12.381900 11.535499 12.558991 41 H 11.193815 9.449400 12.122709 10.524674 11.819560 42 H 9.271604 8.449186 10.384327 9.654659 10.558998 43 H 2.929381 4.299324 4.257793 5.300008 5.282797 44 H 9.813090 8.162646 10.524934 8.998917 10.153798 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280774 3.311166 0.000000 34 H 9.882584 2.593375 1.778220 0.000000 35 H 8.298450 3.058451 4.284255 4.731335 0.000000 36 H 10.024461 2.492503 4.744048 4.530421 1.775870 37 H 9.105297 2.474290 4.898212 4.856637 1.774414 38 H 8.657067 4.034873 2.572959 3.479162 3.481825 39 H 10.487243 4.307465 4.508507 4.617106 3.520600 40 H 13.918437 4.511658 6.141412 4.677974 6.461237 41 H 12.964916 5.797725 6.571341 6.157239 5.546250 42 H 11.839276 4.756534 3.631925 2.540548 6.742442 43 H 6.622694 5.156362 4.672041 5.294013 5.938842 44 H 11.139290 6.907508 4.774858 5.187931 7.120443 45 H 4.583611 6.828082 6.012629 7.077007 6.644767 46 H 4.597285 5.590128 4.284241 5.828460 3.961215 47 H 2.675854 8.947499 7.747394 9.089521 8.164011 48 H 2.675816 8.060178 6.518638 8.176612 6.188580 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815873 0.000000 39 H 3.153420 4.692140 2.393192 0.000000 40 H 4.969721 6.178754 6.022911 4.948357 0.000000 41 H 4.520720 6.287308 4.733352 2.493877 4.298097 42 H 6.245872 7.042957 4.521949 5.253645 4.319439 43 H 6.830310 5.623533 6.644812 8.319554 9.356136 44 H 7.183505 8.308044 3.708117 4.556734 6.825968 45 H 7.949666 6.654973 7.500385 9.294674 11.201850 46 H 5.632044 5.100528 4.219820 5.944614 9.440901 47 H 9.706849 8.492749 8.836563 10.724853 13.291615 48 H 7.932571 7.349191 6.310243 8.009606 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041442 0.000000 43 H 10.463956 7.607143 0.000000 44 H 5.538942 4.166622 9.360791 0.000000 45 H 11.637309 9.365330 2.295177 10.335208 0.000000 46 H 8.426305 7.828627 4.766024 7.323557 4.294959 47 H 13.175709 11.237856 4.714516 11.497753 2.454782 48 H 10.460252 10.015609 6.315938 8.905181 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975724887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554566355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3243 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 910. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003550 -0.000002357 2 9 0.000000390 -0.000002279 -0.000000333 3 9 -0.000000391 0.000002033 0.000000459 4 8 -0.000000352 0.000001699 0.000000582 5 7 0.000000008 -0.000000859 0.000003314 6 7 -0.000000078 -0.000000539 -0.000001573 7 7 0.000000149 0.000000587 0.000004076 8 7 0.000000288 -0.000000907 0.000005742 9 7 -0.000000467 0.000001905 -0.000000543 10 6 -0.000000021 0.000000159 0.000000267 11 6 0.000000045 -0.000000381 -0.000001796 12 6 0.000000277 -0.000001344 0.000001429 13 6 -0.000000130 0.000000670 0.000000195 14 6 -0.000000282 0.000001151 -0.000003129 15 6 0.000000262 -0.000001119 -0.000001890 16 6 0.000000214 -0.000000544 -0.000000043 17 6 -0.000000439 0.000002450 0.000000567 18 6 0.000000243 -0.000001428 -0.000001764 19 6 -0.000000120 -0.000000157 -0.000000072 20 6 -0.000000460 0.000002883 0.000000683 21 6 0.000000436 -0.000001610 0.000004281 22 6 0.000000562 -0.000003325 -0.000002135 23 6 -0.000000183 0.000001573 0.000000508 24 6 0.000000146 -0.000000860 -0.000001564 25 6 0.000000013 0.000000554 0.000005690 26 6 0.000000296 -0.000001757 -0.000002085 27 6 -0.000000198 0.000000924 -0.000000896 28 6 0.000000034 -0.000001120 -0.000001778 29 6 -0.000000237 0.000001571 -0.000000501 30 6 -0.000000126 0.000000655 -0.000001127 31 6 -0.000000118 0.000001396 -0.000000832 32 1 0.000000207 -0.000001434 -0.000002146 33 1 0.000000301 -0.000001473 0.000001628 34 1 0.000000451 -0.000002558 0.000001085 35 1 -0.000000455 0.000002183 -0.000002710 36 1 -0.000000379 0.000001753 -0.000003069 37 1 -0.000000216 0.000000702 -0.000004484 38 1 -0.000000236 0.000001845 0.000001922 39 1 -0.000000565 0.000003417 0.000000824 40 1 0.000000232 -0.000001178 -0.000000164 41 1 -0.000000737 0.000004259 0.000000965 42 1 0.000000547 -0.000002834 0.000003769 43 1 0.000000736 -0.000004406 -0.000002351 44 1 -0.000000156 0.000001647 0.000006618 45 1 0.000000484 -0.000003071 -0.000002608 46 1 -0.000000300 0.000001629 -0.000000479 47 1 0.000000294 -0.000001826 -0.000002146 48 1 -0.000000516 0.000002918 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000035 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= -2.23D-11 DEPred=-1.64D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00191 0.00305 0.00352 0.00483 0.00539 Eigenvalues --- 0.00634 0.00915 0.01208 0.01474 0.01631 Eigenvalues --- 0.01708 0.01857 0.01973 0.02092 0.02101 Eigenvalues --- 0.02147 0.02162 0.02164 0.02196 0.02208 Eigenvalues --- 0.02212 0.02214 0.02242 0.02250 0.02269 Eigenvalues --- 0.02275 0.02289 0.02299 0.02330 0.02473 Eigenvalues --- 0.02516 0.02678 0.03008 0.03552 0.03898 Eigenvalues --- 0.04974 0.05179 0.05308 0.05568 0.05614 Eigenvalues --- 0.05694 0.06019 0.06511 0.06552 0.06916 Eigenvalues --- 0.07597 0.08336 0.08499 0.09309 0.12345 Eigenvalues --- 0.14598 0.15073 0.15434 0.15869 0.15976 Eigenvalues --- 0.15995 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16039 0.16088 0.16163 0.16428 0.16876 Eigenvalues --- 0.17656 0.19569 0.21486 0.21932 0.22153 Eigenvalues --- 0.22798 0.23041 0.23266 0.23905 0.24101 Eigenvalues --- 0.24220 0.24711 0.24839 0.25011 0.25215 Eigenvalues --- 0.25600 0.25860 0.26013 0.26605 0.27329 Eigenvalues --- 0.28332 0.28984 0.29845 0.30667 0.32069 Eigenvalues --- 0.32591 0.32644 0.33828 0.34516 0.34522 Eigenvalues --- 0.34569 0.34680 0.34767 0.34882 0.35110 Eigenvalues --- 0.35440 0.35493 0.35541 0.35588 0.35640 Eigenvalues --- 0.35731 0.35827 0.36045 0.36075 0.36248 Eigenvalues --- 0.36430 0.40321 0.41522 0.41950 0.42615 Eigenvalues --- 0.43098 0.43599 0.44111 0.46000 0.46216 Eigenvalues --- 0.46541 0.46825 0.47568 0.47771 0.47879 Eigenvalues --- 0.47982 0.49125 0.49524 0.50002 0.52204 Eigenvalues --- 0.52526 0.53541 0.55158 0.56423 0.61417 Eigenvalues --- 0.64114 0.65449 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.47583456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90515043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 0.00000 0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 -0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 -0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02788 -0.00000 0.00000 -0.00000 -0.00000 -1.02789 D11 1.05852 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0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.846066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700874 2.596248 2 9 0 -3.549677 -1.000758 1.766263 3 9 0 -6.991787 -0.957074 -1.399305 4 8 0 -0.814823 0.236791 -1.265382 5 7 0 -2.119588 2.019190 0.700794 6 7 0 1.555881 -1.052530 0.249814 7 7 0 -1.849194 2.725840 -0.421445 8 7 0 -3.659187 3.572163 0.623382 9 7 0 8.633515 0.989640 -1.670689 10 6 0 -1.514224 -0.222240 -0.134403 11 6 0 -0.878656 -1.580652 0.289009 12 6 0 -1.367561 0.817609 1.004283 13 6 0 -2.998774 -0.433034 -0.467703 14 6 0 -0.818994 -2.561773 -0.886277 15 6 0 0.489608 -1.408117 0.897894 16 6 0 -3.943031 -0.806598 0.487174 17 6 0 -3.470914 -0.247073 -1.766974 18 6 0 2.659175 -0.984093 1.074748 19 6 0 -5.286094 -0.988997 0.207883 20 6 0 -4.810044 -0.419433 -2.100339 21 6 0 -3.204253 2.529777 1.300500 22 6 0 2.417776 -1.300071 2.383188 23 6 0 -5.695326 -0.787495 -1.100866 24 6 0 3.954257 -0.573956 0.498316 25 6 0 -2.799555 3.644632 -0.421993 26 6 0 5.152421 -0.726611 1.207273 27 6 0 3.990789 -0.017084 -0.785962 28 6 0 6.357906 -0.324089 0.655507 29 6 0 5.190865 0.386939 -1.349322 30 6 0 6.380039 0.235793 -0.627381 31 6 0 7.626277 0.652415 -1.204476 32 1 0 -1.530049 -1.997431 1.061939 33 1 0 -0.313465 1.081792 1.108071 34 1 0 -1.735775 0.429433 1.952778 35 1 0 -0.160511 -2.178886 -1.666717 36 1 0 -1.815200 -2.714678 -1.308044 37 1 0 -0.436352 -3.526930 -0.546344 38 1 0 -1.012991 1.183537 -1.365878 39 1 0 -2.758174 0.034143 -2.532321 40 1 0 -5.982968 -1.275860 0.984900 41 1 0 -5.163920 -0.272638 -3.113435 42 1 0 -3.613676 2.120679 2.212701 43 1 0 3.102706 -1.306874 3.218042 44 1 0 -2.867098 4.390578 -1.200643 45 1 0 5.152878 -1.174126 2.194866 46 1 0 3.064552 0.097163 -1.336337 47 1 0 7.280865 -0.447082 1.210477 48 1 0 5.210566 0.819759 -2.343040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599724 4.266360 6.292705 0.000000 5 N 5.073769 3.507203 6.083329 2.957229 0.000000 6 N 2.560109 5.326258 8.705822 3.094900 4.811229 7 N 5.960521 4.643840 6.400494 2.824450 1.353472 8 N 7.159345 4.714846 5.975907 4.773106 2.188169 9 N 9.347974 12.814230 15.748441 9.486945 11.059526 10 C 3.851012 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106913 6.372567 2.392343 3.829927 12 C 3.663062 2.940868 6.368567 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419628 2.855128 14 C 3.920847 4.114531 6.398564 2.824129 5.019519 15 C 1.745011 4.151606 7.839122 3.014469 4.311982 16 C 5.234332 1.352219 3.588364 3.734407 3.369815 17 C 6.251440 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247265 9.963068 4.362961 5.656512 19 C 6.542722 2.333202 2.343813 4.864703 4.395329 20 C 7.400209 4.108172 2.353828 4.133954 4.586043 21 C 5.943021 3.577840 5.813130 4.189381 1.340465 22 C 1.715535 6.006720 10.147156 5.111135 5.868187 23 C 7.497853 3.587439 1.341131 4.989543 4.889720 24 C 3.981577 7.622262 11.115917 5.148987 6.607344 25 C 7.097797 5.189489 6.301241 4.032845 2.089274 26 C 4.705540 8.724342 12.422928 6.530709 7.789612 27 C 4.968969 8.021228 11.039780 4.836135 6.610111 28 C 6.079533 9.992591 13.521731 7.446640 8.795505 29 C 6.287217 9.382412 12.256667 6.008151 7.765948 30 C 6.759387 10.288724 13.447101 7.223093 8.785682 31 C 8.190410 11.681619 14.707691 8.451545 10.023971 32 H 2.775225 2.359730 6.080349 3.304500 4.075688 33 H 3.334291 3.904267 7.419157 2.568786 2.075252 34 H 3.346348 2.317429 6.386276 3.352882 2.059637 35 H 4.388046 4.965862 6.944830 2.534698 5.202589 36 H 4.787523 3.923939 5.467591 3.116689 5.151465 37 H 3.827496 4.628443 7.092631 3.850435 5.928582 38 H 5.212846 4.584346 6.350538 0.972470 2.488776 39 H 6.458626 4.491695 4.493296 2.328694 3.847237 40 H 6.949122 2.570430 2.608404 5.836232 5.085644 41 H 8.353037 5.191088 2.597651 4.752838 5.391547 42 H 5.823229 3.153851 5.825013 4.845583 2.128019 43 H 2.452408 6.815832 11.105901 6.150693 6.683681 44 H 8.043789 6.191523 6.756471 4.633570 3.130130 45 H 4.439173 8.714828 12.667204 7.041126 8.081973 46 H 4.898321 7.387800 10.111643 3.882535 5.892317 47 H 6.780115 10.858918 14.518252 8.493393 9.731947 48 H 7.108277 9.845939 12.367100 6.148699 8.027123 6 7 8 9 10 6 N 0.000000 7 N 5.130420 0.000000 8 N 6.980278 2.254774 0.000000 9 N 7.612600 10.698700 12.768818 0.000000 10 C 3.203522 2.980902 4.424093 10.334671 0.000000 11 C 2.491470 4.471304 5.864696 10.046304 1.558367 12 C 3.551501 2.430230 3.603360 10.354062 1.549000 13 C 4.652257 3.361869 4.203357 11.780548 1.536038 14 C 3.034560 5.407054 6.926106 10.128068 2.553835 15 C 1.297454 4.929529 6.487761 8.869615 2.547015 16 C 5.509524 4.205694 4.390064 12.886129 2.574283 17 C 5.475844 3.643986 4.509524 12.167823 2.548439 18 C 1.379295 6.027237 7.802878 6.864822 4.411318 19 C 6.842399 5.099838 4.860416 14.184482 3.864204 20 C 6.815353 4.634443 4.967491 13.524029 3.842684 21 C 6.049442 2.199937 1.323639 12.301737 3.533942 22 C 2.314179 6.502381 7.985303 7.766086 4.791723 23 C 7.380690 5.253367 5.111311 14.449864 4.328415 24 C 2.458250 6.739040 8.670091 5.389329 5.516188 25 C 6.440844 1.321879 1.355371 11.803529 4.085032 26 C 3.736047 7.974632 9.821651 4.831790 6.818991 27 C 2.841436 6.462345 8.566860 4.832301 5.547233 28 C 4.873875 8.821473 10.748208 3.509340 7.912317 29 C 4.224028 7.476219 9.610445 3.509752 6.841444 30 C 5.069689 8.600175 10.652785 2.595174 7.922892 31 C 6.470819 9.731227 11.799479 1.160001 9.244395 32 H 3.327965 4.961005 5.978790 10.940195 2.140744 33 H 2.964184 2.720437 4.198896 9.369015 2.164732 34 H 3.991404 3.305040 3.917085 10.998433 2.197746 35 H 2.808518 5.334669 7.110546 9.347430 2.830016 36 H 4.068642 5.512391 6.830451 11.091849 2.771330 37 H 3.274984 6.411618 7.883656 10.194412 3.500354 38 H 3.769557 1.992458 4.082284 9.653267 1.934936 39 H 5.247114 3.539389 4.825750 11.464116 2.713513 40 H 7.577894 5.922795 5.388318 15.027514 4.725740 41 H 7.554827 5.217767 5.568709 13.929970 4.711417 42 H 6.375461 3.227746 2.152861 12.897816 3.925031 43 H 3.356744 7.350508 8.732724 7.730686 5.807871 44 H 7.161983 2.101102 2.150413 12.002142 4.923945 45 H 4.091014 8.431123 10.131600 5.633758 7.126137 46 H 2.472601 5.647289 7.818235 5.649925 4.744666 47 H 5.836512 9.802478 11.669780 3.492126 8.900160 48 H 4.856447 7.560812 9.749252 3.492491 7.154484 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837527 4.492082 17 C 3.567254 3.638338 1.394849 3.628518 4.912767 18 C 3.672808 4.411995 5.890264 4.293292 2.217677 19 C 4.447712 4.387821 2.448947 4.860637 5.831853 20 C 4.744810 4.797879 2.438521 4.689568 6.168729 21 C 4.829818 2.528380 3.456445 6.032855 5.414214 22 C 3.915454 4.551344 6.182100 4.770533 2.436309 23 C 5.075545 5.073219 2.792477 5.193527 6.529443 24 C 4.941083 5.523967 7.021232 5.352798 3.585984 25 C 5.612394 3.475187 4.082785 6.531282 6.171788 26 C 6.160072 6.703431 8.326687 6.588519 4.722498 27 C 5.226070 5.710833 7.009158 5.442382 4.126574 28 C 7.353986 7.817159 9.424486 7.674127 5.972503 29 C 6.587460 6.981253 8.277669 6.710270 5.511263 30 C 7.538428 7.938901 9.403987 7.727838 6.302863 31 C 8.919135 9.262561 10.705734 9.041839 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624642 34 H 2.746493 1.088993 2.863171 4.224694 3.072735 35 H 2.167598 4.191682 3.541380 1.090545 2.755716 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163664 4.706018 4.018007 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780873 3.754882 39 H 3.755004 3.880101 2.130443 3.634372 4.939087 40 H 5.160538 5.068033 3.424298 5.641055 6.474512 41 H 5.625923 5.705837 3.422496 5.392471 7.024418 42 H 4.988063 2.864140 3.752882 6.272103 5.569386 43 H 4.950296 5.421941 7.181669 5.813772 3.495943 44 H 6.467500 4.458298 4.880755 7.254567 7.021125 45 H 6.338530 6.921028 8.607434 6.861652 4.845923 46 H 4.583198 5.063712 6.148135 4.728047 3.726660 47 H 8.289263 8.742839 10.415732 8.629949 6.866037 48 H 7.054664 7.380808 8.513498 7.064878 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796806 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512647 4.146251 6.839448 4.231979 4.779342 22 C 6.655693 7.280750 1.367527 8.011138 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769914 1.475711 9.254226 9.142749 25 C 4.684823 4.171937 7.311844 5.296238 4.834825 26 C 9.124263 9.134441 2.510007 10.489529 10.501684 27 C 8.074014 7.529428 2.484058 9.380453 8.907533 28 C 10.313605 10.123243 3.780474 11.671556 11.503343 29 C 9.392832 8.694988 3.763681 10.681047 10.061434 30 C 10.435256 9.928399 4.269683 11.759950 11.305613 31 C 11.783008 11.147785 5.704833 13.092681 12.514532 32 H 2.751530 3.851423 4.310060 3.981736 4.821664 33 H 4.138269 4.472276 3.620163 5.461276 5.724229 34 H 2.923653 4.159919 4.699424 4.202543 5.157467 35 H 4.563976 3.834152 4.110206 5.585836 4.990177 36 H 3.375091 3.006840 5.356552 4.162104 3.855512 37 H 4.556880 4.632058 4.321602 5.525392 5.585751 38 H 3.997445 2.872091 4.913255 5.045397 4.186473 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413922 4.632974 7.091065 4.060340 5.146434 43 H 7.573000 8.317815 2.212378 8.918188 9.575194 44 H 5.569290 4.710959 8.037673 6.064265 5.265045 45 H 9.262119 9.535481 2.740316 10.628006 10.875577 46 H 7.297136 6.558678 2.673346 8.561404 7.928419 47 H 11.252922 11.158224 4.654763 12.618531 12.536042 48 H 9.718203 8.765733 4.630848 10.952564 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793359 8.844422 0.000000 24 C 7.843528 2.537865 9.783529 0.000000 25 C 2.091330 7.716195 5.337612 8.016073 0.000000 26 C 8.969212 3.031487 11.090754 1.400543 9.219338 27 C 7.912551 3.763501 9.721806 1.400290 7.723303 28 C 9.999773 4.411581 12.189339 2.421708 10.038468 29 C 9.060427 4.946479 10.952177 2.422041 8.678670 30 C 10.041800 5.207872 12.127891 2.794155 9.794249 31 C 11.273854 6.619064 13.399596 4.229328 10.874907 32 H 4.832752 4.221059 4.846772 5.693994 5.970475 33 H 3.238881 3.841728 6.110487 4.618090 3.884571 34 H 2.644493 4.519782 5.146231 5.958080 4.136263 35 H 6.343521 4.880739 5.735010 4.918789 6.513621 36 H 6.019824 5.791752 4.337319 6.413444 6.495758 37 H 6.910558 4.656942 5.955569 5.393405 7.551919 38 H 3.704533 5.656321 5.087186 5.589057 3.184292 39 H 4.595398 7.261737 3.369126 7.389944 4.182203 40 H 4.722682 8.516355 2.161401 9.973859 6.026998 41 H 5.583605 9.420754 2.144272 9.812068 5.308397 42 H 1.080324 6.936066 4.875496 8.214243 3.150689 43 H 7.627228 1.079887 9.814687 2.942655 8.520795 44 H 3.135597 8.553200 5.900955 8.606041 1.080414 45 H 9.184794 2.744469 11.344376 2.162216 9.659688 46 H 7.222773 4.025599 8.807584 2.146609 6.914355 47 H 10.899886 5.074690 13.184829 3.404349 11.000997 48 H 9.327847 5.884776 11.093454 3.405005 8.708178 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527954 8.391101 33 H 5.758131 4.829234 6.832899 6.067887 6.966384 34 H 7.024206 6.363460 8.231548 7.673593 8.518284 35 H 6.212582 4.762605 7.163990 5.943183 7.049091 36 H 7.669874 6.423324 8.739000 7.662029 8.736734 37 H 6.492407 5.654733 7.606877 6.901356 7.786388 38 H 6.948531 5.178379 7.790318 6.254812 7.490026 39 H 8.782985 6.971434 9.664031 8.044326 9.336830 40 H 11.151144 10.207658 12.381903 11.535512 12.559000 41 H 11.193815 9.449398 12.122708 10.524672 11.819558 42 H 9.271591 8.449255 10.384325 9.654730 10.559034 43 H 2.929373 4.299337 4.257790 5.300021 5.282804 44 H 9.813072 8.162724 10.524927 8.999000 10.153837 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280806 3.311165 0.000000 34 H 9.882611 2.593374 1.778220 0.000000 35 H 8.298433 3.058451 4.284258 4.731336 0.000000 36 H 10.024446 2.492503 4.744049 4.530420 1.775870 37 H 9.105276 2.474290 4.898214 4.856637 1.774414 38 H 8.657083 4.034873 2.572958 3.479162 3.481827 39 H 10.487242 4.307469 4.508505 4.617106 3.520600 40 H 13.918446 4.511661 6.141413 4.677976 6.461233 41 H 12.964913 5.797730 6.571340 6.157239 5.546249 42 H 11.839318 4.756531 3.631926 2.540548 6.742440 43 H 6.622701 5.156362 4.672037 5.294011 5.938844 44 H 11.139335 6.907506 4.774858 5.187931 7.120443 45 H 4.583610 6.828094 6.012586 7.076974 6.644808 46 H 4.597284 5.590117 4.284347 5.828536 3.961134 47 H 2.675855 8.947506 7.747373 9.089505 8.164035 48 H 2.675816 8.060169 6.518723 8.176678 6.188517 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815874 0.000000 39 H 3.153423 4.692143 2.393190 0.000000 40 H 4.969716 6.178751 6.022911 4.948357 0.000000 41 H 4.520721 6.287310 4.733351 2.493877 4.298097 42 H 6.245866 7.042954 4.521949 5.253641 4.319434 43 H 6.830312 5.623538 6.644805 8.319550 9.356140 44 H 7.183502 8.308042 3.708117 4.556726 6.825962 45 H 7.949704 6.655029 7.500361 9.294674 11.201849 46 H 5.631983 5.100438 4.219886 5.944618 9.440919 47 H 9.706871 8.492781 8.836547 10.724851 13.291615 48 H 7.932518 7.349115 6.310296 8.009609 11.864316 41 42 43 44 45 41 H 0.000000 42 H 6.041436 0.000000 43 H 10.463955 7.607143 0.000000 44 H 5.538931 4.166622 9.360785 0.000000 45 H 11.637313 9.365283 2.295151 10.335155 0.000000 46 H 8.426303 7.828731 4.766041 7.323681 4.294960 47 H 13.175709 11.237832 4.714507 11.497722 2.454780 48 H 10.460248 10.015708 6.315954 8.905306 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971034075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549875566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2801 2462. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2582 167. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000003417 -0.000002346 2 9 0.000000387 -0.000002293 -0.000000379 3 9 -0.000000437 0.000002015 0.000000438 4 8 -0.000000295 0.000001702 0.000000598 5 7 0.000000154 -0.000000884 0.000003351 6 7 0.000000028 -0.000000377 -0.000001552 7 7 -0.000000120 0.000000515 0.000004143 8 7 0.000000337 -0.000000703 0.000005626 9 7 -0.000000406 0.000001921 -0.000000552 10 6 -0.000000033 0.000000126 0.000000249 11 6 0.000000035 -0.000000355 -0.000001768 12 6 0.000000325 -0.000001359 0.000001451 13 6 -0.000000146 0.000000669 0.000000299 14 6 -0.000000284 0.000001180 -0.000003074 15 6 0.000000205 -0.000001321 -0.000001902 16 6 0.000000255 -0.000000526 -0.000000031 17 6 -0.000000432 0.000002438 0.000000569 18 6 0.000000290 -0.000001507 -0.000001767 19 6 -0.000000135 -0.000000164 -0.000000086 20 6 -0.000000480 0.000002893 0.000000665 21 6 0.000000455 -0.000001770 0.000004199 22 6 0.000000550 -0.000003312 -0.000002241 23 6 -0.000000129 0.000001590 0.000000544 24 6 0.000000089 -0.000000826 -0.000001610 25 6 0.000000024 0.000000690 0.000005657 26 6 0.000000231 -0.000001734 -0.000002111 27 6 -0.000000166 0.000000869 -0.000000766 28 6 0.000000129 -0.000001069 -0.000001876 29 6 -0.000000304 0.000001599 -0.000000547 30 6 -0.000000164 0.000000578 -0.000000972 31 6 -0.000000135 0.000001400 -0.000000874 32 1 0.000000204 -0.000001426 -0.000002160 33 1 0.000000309 -0.000001492 0.000001642 34 1 0.000000449 -0.000002585 0.000001097 35 1 -0.000000446 0.000002184 -0.000002740 36 1 -0.000000395 0.000001744 -0.000003083 37 1 -0.000000207 0.000000695 -0.000004482 38 1 -0.000000250 0.000001827 0.000001933 39 1 -0.000000582 0.000003399 0.000000808 40 1 0.000000232 -0.000001167 -0.000000162 41 1 -0.000000721 0.000004247 0.000000976 42 1 0.000000550 -0.000002875 0.000003810 43 1 0.000000733 -0.000004391 -0.000002348 44 1 -0.000000163 0.000001641 0.000006638 45 1 0.000000491 -0.000003154 -0.000002618 46 1 -0.000000304 0.000001691 -0.000000461 47 1 0.000000280 -0.000001879 -0.000002191 48 1 -0.000000514 0.000002972 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000039 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= -4.55D-12 DEPred=-1.85D-11 R= 2.46D-01 Trust test= 2.46D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00307 0.00363 0.00486 0.00521 Eigenvalues --- 0.00628 0.00919 0.01194 0.01476 0.01628 Eigenvalues --- 0.01706 0.01855 0.01971 0.02092 0.02101 Eigenvalues --- 0.02145 0.02160 0.02164 0.02196 0.02207 Eigenvalues --- 0.02212 0.02214 0.02242 0.02250 0.02270 Eigenvalues --- 0.02275 0.02289 0.02300 0.02330 0.02471 Eigenvalues --- 0.02516 0.02678 0.02999 0.03628 0.03895 Eigenvalues --- 0.04974 0.05162 0.05316 0.05573 0.05613 Eigenvalues --- 0.05693 0.06033 0.06522 0.06565 0.06905 Eigenvalues --- 0.07599 0.08341 0.08445 0.09312 0.12335 Eigenvalues --- 0.14633 0.14912 0.15435 0.15879 0.15964 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16039 0.16087 0.16162 0.16416 0.16874 Eigenvalues --- 0.17633 0.19515 0.21513 0.21921 0.22159 Eigenvalues --- 0.22799 0.23109 0.23243 0.23907 0.24063 Eigenvalues --- 0.24223 0.24715 0.24833 0.25019 0.25229 Eigenvalues --- 0.25583 0.25872 0.26000 0.26593 0.27397 Eigenvalues --- 0.28306 0.28984 0.29859 0.30485 0.31992 Eigenvalues --- 0.32542 0.32652 0.33870 0.34511 0.34517 Eigenvalues --- 0.34555 0.34672 0.34712 0.34863 0.35119 Eigenvalues --- 0.35438 0.35494 0.35539 0.35591 0.35644 Eigenvalues --- 0.35736 0.35819 0.36044 0.36071 0.36241 Eigenvalues --- 0.36423 0.40341 0.41422 0.41952 0.42616 Eigenvalues --- 0.43082 0.43598 0.44097 0.45984 0.46081 Eigenvalues --- 0.46573 0.46827 0.47561 0.47774 0.47893 Eigenvalues --- 0.47979 0.49114 0.49699 0.49998 0.52160 Eigenvalues --- 0.52498 0.53540 0.55174 0.56420 0.61348 Eigenvalues --- 0.63941 0.65483 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.31906205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94322095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 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 0.000311 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.226709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700886 2.596251 2 9 0 -3.549672 -1.000735 1.766274 3 9 0 -6.991792 -0.957076 -1.399283 4 8 0 -0.814823 0.236767 -1.265395 5 7 0 -2.119571 2.019193 0.700766 6 7 0 1.555877 -1.052533 0.249818 7 7 0 -1.849178 2.725830 -0.421481 8 7 0 -3.659159 3.572177 0.623348 9 7 0 8.633502 0.989683 -1.670668 10 6 0 -1.514223 -0.222250 -0.134408 11 6 0 -0.878660 -1.580660 0.289016 12 6 0 -1.367551 0.817611 1.004266 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819002 -2.561792 -0.886261 15 6 0 0.489605 -1.408124 0.897899 16 6 0 -3.943030 -0.806588 0.487184 17 6 0 -3.470918 -0.247094 -1.766973 18 6 0 2.659171 -0.984099 1.074750 19 6 0 -5.286095 -0.988985 0.207899 20 6 0 -4.810050 -0.419453 -2.100332 21 6 0 -3.204230 2.529795 1.300473 22 6 0 2.417776 -1.300082 2.383189 23 6 0 -5.695330 -0.787498 -1.100850 24 6 0 3.954252 -0.573954 0.498320 25 6 0 -2.799532 3.644629 -0.422033 26 6 0 5.152425 -0.726684 1.207245 27 6 0 3.990771 -0.016998 -0.785922 28 6 0 6.357909 -0.324151 0.655482 29 6 0 5.190845 0.387037 -1.349277 30 6 0 6.380029 0.235817 -0.627369 31 6 0 7.626265 0.652449 -1.204460 32 1 0 -1.530054 -1.997429 1.061950 33 1 0 -0.313453 1.081788 1.108048 34 1 0 -1.735764 0.429447 1.952766 35 1 0 -0.160518 -2.178915 -1.666705 36 1 0 -1.815209 -2.714698 -1.308025 37 1 0 -0.436364 -3.526947 -0.546319 38 1 0 -1.012988 1.183512 -1.365901 39 1 0 -2.758180 0.034109 -2.532325 40 1 0 -5.982967 -1.275835 0.984922 41 1 0 -5.163928 -0.272670 -3.113428 42 1 0 -3.613651 2.120708 2.212680 43 1 0 3.102708 -1.306884 3.218041 44 1 0 -2.867073 4.390568 -1.200690 45 1 0 5.152890 -1.174269 2.194806 46 1 0 3.064525 0.097306 -1.336271 47 1 0 7.280876 -0.447203 1.210425 48 1 0 5.210536 0.819923 -2.342967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599733 4.266360 6.292705 0.000000 5 N 5.073783 3.507202 6.083332 2.957229 0.000000 6 N 2.560109 5.326251 8.705820 3.094896 4.811213 7 N 5.960536 4.643839 6.400498 2.824449 1.353472 8 N 7.159358 4.714848 5.975920 4.773108 2.188169 9 N 9.347971 12.814214 15.748439 9.486937 11.059484 10 C 3.851019 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106913 6.372566 2.392343 3.829927 12 C 3.663074 2.940866 6.368568 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419628 2.855130 14 C 3.920840 4.114535 6.398566 2.824127 5.019519 15 C 1.745011 4.151603 7.839120 3.014472 4.311980 16 C 5.234333 1.352219 3.588364 3.734407 3.369816 17 C 6.251442 3.613587 3.610516 2.746004 3.612746 18 C 2.534318 6.247257 9.963066 4.362961 5.656502 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586047 21 C 5.943033 3.577840 5.813139 4.189382 1.340465 22 C 1.715535 6.006716 10.147154 5.111142 5.868190 23 C 7.497852 3.587439 1.341132 4.989543 4.889723 24 C 3.981576 7.622252 11.115915 5.148984 6.607323 25 C 7.097811 5.189490 6.301250 4.032846 2.089274 26 C 4.705541 8.724341 12.422926 6.530715 7.789627 27 C 4.968965 8.021205 11.039776 4.836117 6.610037 28 C 6.079533 9.992587 13.521730 7.446642 8.795509 29 C 6.287213 9.382388 12.256663 6.008134 7.765874 30 C 6.759384 10.288710 13.447098 7.223086 8.785646 31 C 8.190407 11.681603 14.707689 8.451537 10.023931 32 H 2.775223 2.359730 6.080344 3.304499 4.075688 33 H 3.334306 3.904265 7.419158 2.568787 2.075252 34 H 3.346359 2.317426 6.386276 3.352882 2.059637 35 H 4.388040 4.965866 6.944834 2.534696 5.202589 36 H 4.787517 3.923946 5.467593 3.116686 5.151467 37 H 3.827484 4.628447 7.092632 3.850434 5.928582 38 H 5.212858 4.584345 6.350538 0.972470 2.488775 39 H 6.458629 4.491694 4.493296 2.328694 3.847241 40 H 6.949120 2.570431 2.608404 5.836232 5.085645 41 H 8.353037 5.191087 2.597651 4.752838 5.391551 42 H 5.823240 3.153852 5.825022 4.845583 2.128019 43 H 2.452409 6.815829 11.105899 6.150700 6.683686 44 H 8.043804 6.191524 6.756482 4.633571 3.130130 45 H 4.439175 8.714835 12.667200 7.041137 8.082020 46 H 4.898315 7.387766 10.111638 3.882502 5.892201 47 H 6.780116 10.858920 14.518251 8.493400 9.731971 48 H 7.108273 9.845908 12.367097 6.148674 8.027019 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980263 2.254773 0.000000 9 N 7.612601 10.698657 12.768763 0.000000 10 C 3.203515 2.980902 4.424095 10.334660 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551486 2.430230 3.603360 10.354030 1.549000 13 C 4.652253 3.361870 4.203363 11.780541 1.536038 14 C 3.034566 5.407054 6.926109 10.128085 2.553835 15 C 1.297455 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205694 4.390069 12.886119 2.574283 17 C 5.475842 3.643990 4.509534 12.167821 2.548439 18 C 1.379295 6.027229 7.802866 6.864821 4.411315 19 C 6.842395 5.099840 4.860424 14.184474 3.864204 20 C 6.815351 4.634448 4.967503 13.524029 3.842684 21 C 6.049427 2.199936 1.323639 12.301688 3.533943 22 C 2.314179 6.502387 7.985305 7.766082 4.791726 23 C 7.380687 5.253370 5.111323 14.449861 4.328415 24 C 2.458250 6.739021 8.670067 5.389328 5.516181 25 C 6.440830 1.321879 1.355371 11.803478 4.085033 26 C 3.736041 7.974650 9.821668 4.831790 6.818994 27 C 2.841443 6.462269 8.566776 4.832301 5.547211 28 C 4.873871 8.821480 10.748212 3.509339 7.912317 29 C 4.224034 7.476141 9.610356 3.509752 6.841423 30 C 5.069689 8.600139 10.652741 2.595174 7.922881 31 C 6.470819 9.731186 11.799428 1.160002 9.244383 32 H 3.327966 4.961005 5.978793 10.940197 2.140744 33 H 2.964166 2.720438 4.198895 9.368978 2.164731 34 H 3.991390 3.305040 3.917085 10.998401 2.197746 35 H 2.808525 5.334668 7.110548 9.347450 2.830016 36 H 4.068647 5.512391 6.830458 11.091867 2.771330 37 H 3.274994 6.411618 7.883660 10.194439 3.500353 38 H 3.769550 1.992457 4.082285 9.653249 1.934935 39 H 5.247113 3.539393 4.825760 11.464117 2.713513 40 H 7.577889 5.922795 5.388325 15.027505 4.725740 41 H 7.554825 5.217772 5.568723 13.929974 4.711417 42 H 6.375445 3.227746 2.152861 12.897766 3.925032 43 H 3.356744 7.350516 8.732727 7.730678 5.807874 44 H 7.161969 2.101102 2.150413 12.002088 4.923946 45 H 4.091002 8.431173 10.131655 5.633759 7.126147 46 H 2.472616 5.647164 7.818105 5.649926 4.744631 47 H 5.836506 9.802507 11.669809 3.492125 8.900165 48 H 4.856455 7.560698 9.749124 3.492492 7.154455 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837530 4.492080 17 C 3.567252 3.638340 1.394849 3.628517 4.912767 18 C 3.672808 4.411986 5.890261 4.293294 2.217677 19 C 4.447711 4.387821 2.448947 4.860640 5.831851 20 C 4.744808 4.797880 2.438521 4.689568 6.168728 21 C 4.829819 2.528380 3.456449 6.032858 5.414212 22 C 3.915454 4.551346 6.182100 4.770530 2.436309 23 C 5.075543 5.073220 2.792477 5.193529 6.529441 24 C 4.941083 5.523949 7.021227 5.352805 3.585983 25 C 5.612395 3.475188 4.082789 6.531284 6.171787 26 C 6.160066 6.703442 8.326688 6.588500 4.722493 27 C 5.226077 5.710775 7.009144 5.442423 4.126577 28 C 7.353981 7.817160 9.424485 7.674117 5.972499 29 C 6.587467 6.981197 8.277655 6.710309 5.511266 30 C 7.538429 7.938873 9.403979 7.727852 6.302862 31 C 8.919137 9.262530 10.705726 9.041855 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624639 34 H 2.746492 1.088993 2.863170 4.224694 3.072732 35 H 2.167598 4.191680 3.541383 1.090545 2.755716 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163664 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424312 2.713550 3.780871 3.754884 39 H 3.755001 3.880103 2.130443 3.634369 4.939087 40 H 5.160538 5.068033 3.424298 5.641059 6.474509 41 H 5.625920 5.705839 3.422496 5.392470 7.024417 42 H 4.988064 2.864140 3.752885 6.272106 5.569383 43 H 4.950297 5.421945 7.181671 5.813769 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021125 45 H 6.338516 6.921063 8.607439 6.861610 4.845914 46 H 4.583213 5.063620 6.148113 4.728118 3.726667 47 H 8.289255 8.742856 10.415735 8.629925 6.866032 48 H 7.054675 7.380731 8.513479 7.064936 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796805 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512651 4.146258 6.839435 4.231984 4.779350 22 C 6.655691 7.280752 1.367527 8.011136 8.550961 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900715 7.769912 1.475711 9.254220 9.142748 25 C 4.684826 4.171945 7.311835 5.296243 4.834835 26 C 9.124263 9.134442 2.510006 10.489528 10.501684 27 C 8.073997 7.529422 2.484057 9.380441 8.907530 28 C 10.313603 10.123244 3.780473 11.671553 11.503343 29 C 9.392816 8.694983 3.763681 10.681034 10.061432 30 C 10.435246 9.928396 4.269682 11.759942 11.305612 31 C 11.782997 11.147783 5.704832 13.092673 12.514531 32 H 2.751528 3.851419 4.310060 3.981733 4.821659 33 H 4.138269 4.472277 3.620151 5.461276 5.724230 34 H 2.923651 4.159919 4.699413 4.202542 5.157467 35 H 4.563980 3.834154 4.110208 5.585840 4.990179 36 H 3.375097 3.006838 5.356554 4.162110 3.855512 37 H 4.556883 4.632057 4.321606 5.525394 5.585750 38 H 3.997444 2.872092 4.913255 5.045397 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413926 4.632980 7.091052 4.060346 5.146442 43 H 7.572998 8.317817 2.212377 8.918185 9.575195 44 H 5.569293 4.710967 8.037665 6.064271 5.265056 45 H 9.262123 9.535481 2.740314 10.628007 10.875575 46 H 7.297112 6.558669 2.673345 8.561387 7.928415 47 H 11.252924 11.158226 4.654763 12.618531 12.536043 48 H 9.718181 8.765725 4.630847 10.952549 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793367 8.844420 0.000000 24 C 7.843505 2.537864 9.783526 0.000000 25 C 2.091330 7.716200 5.337620 8.016051 0.000000 26 C 8.969227 3.031491 11.090753 1.400543 9.219357 27 C 7.912473 3.763494 9.721800 1.400290 7.723220 28 C 9.999776 4.411582 12.189338 2.421708 10.038475 29 C 9.060346 4.946472 10.952171 2.422041 8.678583 30 C 10.041759 5.207869 12.127887 2.794155 9.794207 31 C 11.273808 6.619061 13.399592 4.229327 10.874860 32 H 4.832754 4.221058 4.846768 5.693994 5.970477 33 H 3.238880 3.841732 6.110488 4.618068 3.884571 34 H 2.644493 4.519782 5.146231 5.958062 4.136263 35 H 6.343522 4.880737 5.735013 4.918797 6.513622 36 H 6.019829 5.791750 4.337322 6.413450 6.495761 37 H 6.910560 4.656937 5.955570 5.393417 7.551921 38 H 3.704533 5.656329 5.087186 5.589050 3.184293 39 H 4.595405 7.261740 3.369126 7.389945 4.182211 40 H 4.722687 8.516350 2.161401 9.973852 6.027002 41 H 5.583614 9.420755 2.144272 9.812069 5.308409 42 H 1.080324 6.936065 4.875504 8.214218 3.150689 43 H 7.627230 1.079887 9.814686 2.942651 8.520801 44 H 3.135597 8.553206 5.900964 8.606020 1.080414 45 H 9.184845 2.744479 11.344374 2.162215 9.659743 46 H 7.222653 4.025589 8.807574 2.146609 6.914224 47 H 10.899911 5.074694 13.184829 3.404348 11.001028 48 H 9.327733 5.884767 11.093447 3.405004 8.708050 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527960 8.391102 33 H 5.758145 4.829161 6.832902 6.067818 6.966350 34 H 7.024214 6.363405 8.231549 7.673539 8.518256 35 H 6.212562 4.762653 7.163979 5.943228 7.049107 36 H 7.669857 6.423362 8.738989 7.662066 8.736747 37 H 6.492382 5.654792 7.606863 6.901412 7.786409 38 H 6.948543 5.178340 7.790325 6.254774 7.490010 39 H 8.782987 6.971432 9.664033 8.044324 9.336830 40 H 11.151141 10.207644 12.381900 11.535497 12.558990 41 H 11.193815 9.449400 12.122708 10.524674 11.819560 42 H 9.271604 8.449179 10.384325 9.654652 10.558993 43 H 2.929381 4.299323 4.257793 5.300008 5.282796 44 H 9.813092 8.162640 10.524934 8.998910 10.153795 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280769 3.311166 0.000000 34 H 9.882580 2.593375 1.778220 0.000000 35 H 8.298451 3.058451 4.284254 4.731334 0.000000 36 H 10.024462 2.492503 4.744048 4.530422 1.775870 37 H 9.105300 2.474290 4.898212 4.856636 1.774414 38 H 8.657066 4.034873 2.572960 3.479162 3.481825 39 H 10.487243 4.307464 4.508507 4.617106 3.520599 40 H 13.918436 4.511658 6.141412 4.677974 6.461238 41 H 12.964916 5.797724 6.571342 6.157240 5.546250 42 H 11.839271 4.756533 3.631925 2.540547 6.742442 43 H 6.622693 5.156362 4.672042 5.294013 5.938841 44 H 11.139286 6.907507 4.774858 5.187931 7.120444 45 H 4.583611 6.828082 6.012632 7.077008 6.644764 46 H 4.597285 5.590129 4.284231 5.828453 3.961221 47 H 2.675854 8.947499 7.747394 9.089520 8.164009 48 H 2.675816 8.060179 6.518629 8.176605 6.188585 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153418 4.692139 2.393191 0.000000 40 H 4.969722 6.178754 6.022910 4.948357 0.000000 41 H 4.520719 6.287307 4.733352 2.493877 4.298097 42 H 6.245872 7.042957 4.521949 5.253647 4.319440 43 H 6.830310 5.623533 6.644814 8.319554 9.356136 44 H 7.183505 8.308044 3.708117 4.556736 6.825967 45 H 7.949664 6.654969 7.500388 9.294674 11.201850 46 H 5.632049 5.100535 4.219815 5.944613 9.440899 47 H 9.706847 8.492748 8.836564 10.724853 13.291614 48 H 7.932575 7.349197 6.310238 8.009606 11.864298 41 42 43 44 45 41 H 0.000000 42 H 6.041444 0.000000 43 H 10.463956 7.607142 0.000000 44 H 5.538944 4.166622 9.360792 0.000000 45 H 11.637309 9.365331 2.295178 10.335212 0.000000 46 H 8.426305 7.828617 4.766023 7.323547 4.294959 47 H 13.175709 11.237856 4.714516 11.497755 2.454782 48 H 10.460252 10.015600 6.315937 8.905171 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976197523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555038978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 822. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2437 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000003536 -0.000002363 2 9 0.000000391 -0.000002278 -0.000000330 3 9 -0.000000412 0.000002034 0.000000450 4 8 -0.000000366 0.000001717 0.000000570 5 7 -0.000000042 -0.000000859 0.000003323 6 7 -0.000000106 -0.000000521 -0.000001546 7 7 0.000000161 0.000000574 0.000004050 8 7 0.000000287 -0.000000940 0.000005727 9 7 -0.000000494 0.000001895 -0.000000532 10 6 -0.000000024 0.000000152 0.000000296 11 6 0.000000049 -0.000000372 -0.000001798 12 6 0.000000284 -0.000001356 0.000001402 13 6 -0.000000136 0.000000671 0.000000198 14 6 -0.000000287 0.000001149 -0.000003136 15 6 0.000000288 -0.000001133 -0.000001899 16 6 0.000000255 -0.000000532 -0.000000038 17 6 -0.000000446 0.000002459 0.000000556 18 6 0.000000258 -0.000001436 -0.000001759 19 6 -0.000000165 -0.000000157 -0.000000108 20 6 -0.000000453 0.000002881 0.000000680 21 6 0.000000463 -0.000001606 0.000004295 22 6 0.000000566 -0.000003332 -0.000002132 23 6 -0.000000149 0.000001567 0.000000545 24 6 0.000000151 -0.000000870 -0.000001567 25 6 0.000000028 0.000000568 0.000005713 26 6 0.000000301 -0.000001747 -0.000002098 27 6 -0.000000202 0.000000927 -0.000000897 28 6 0.000000007 -0.000001123 -0.000001784 29 6 -0.000000221 0.000001561 -0.000000485 30 6 -0.000000128 0.000000657 -0.000001131 31 6 -0.000000085 0.000001411 -0.000000847 32 1 0.000000208 -0.000001444 -0.000002137 33 1 0.000000304 -0.000001468 0.000001628 34 1 0.000000443 -0.000002558 0.000001084 35 1 -0.000000459 0.000002181 -0.000002703 36 1 -0.000000382 0.000001750 -0.000003072 37 1 -0.000000214 0.000000700 -0.000004488 38 1 -0.000000223 0.000001850 0.000001925 39 1 -0.000000564 0.000003418 0.000000828 40 1 0.000000241 -0.000001179 -0.000000160 41 1 -0.000000738 0.000004260 0.000000966 42 1 0.000000536 -0.000002828 0.000003766 43 1 0.000000739 -0.000004404 -0.000002353 44 1 -0.000000160 0.000001650 0.000006617 45 1 0.000000483 -0.000003070 -0.000002597 46 1 -0.000000302 0.000001626 -0.000000483 47 1 0.000000297 -0.000001823 -0.000002140 48 1 -0.000000517 0.000002916 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000043 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= 8.64D-12 DEPred=-2.23D-11 R=-3.88D-01 Trust test=-3.88D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00192 0.00305 0.00352 0.00487 0.00539 Eigenvalues --- 0.00634 0.00914 0.01207 0.01473 0.01631 Eigenvalues --- 0.01708 0.01858 0.01971 0.02090 0.02101 Eigenvalues --- 0.02147 0.02161 0.02164 0.02196 0.02208 Eigenvalues --- 0.02211 0.02214 0.02241 0.02250 0.02270 Eigenvalues --- 0.02275 0.02289 0.02298 0.02331 0.02474 Eigenvalues --- 0.02516 0.02677 0.03007 0.03566 0.03899 Eigenvalues --- 0.04975 0.05180 0.05308 0.05567 0.05614 Eigenvalues --- 0.05694 0.06015 0.06511 0.06552 0.06933 Eigenvalues --- 0.07598 0.08335 0.08509 0.09312 0.12342 Eigenvalues --- 0.14594 0.15076 0.15433 0.15871 0.15976 Eigenvalues --- 0.15995 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16039 0.16086 0.16164 0.16427 0.16877 Eigenvalues --- 0.17651 0.19562 0.21488 0.21932 0.22153 Eigenvalues --- 0.22799 0.23041 0.23264 0.23903 0.24101 Eigenvalues --- 0.24215 0.24711 0.24837 0.25009 0.25212 Eigenvalues --- 0.25614 0.25860 0.26013 0.26600 0.27324 Eigenvalues --- 0.28333 0.28983 0.29838 0.30679 0.32073 Eigenvalues --- 0.32589 0.32649 0.33830 0.34516 0.34522 Eigenvalues --- 0.34570 0.34679 0.34772 0.34885 0.35111 Eigenvalues --- 0.35439 0.35493 0.35541 0.35589 0.35640 Eigenvalues --- 0.35732 0.35830 0.36044 0.36075 0.36247 Eigenvalues --- 0.36434 0.40304 0.41543 0.41953 0.42617 Eigenvalues --- 0.43099 0.43599 0.44111 0.46000 0.46229 Eigenvalues --- 0.46538 0.46822 0.47568 0.47772 0.47872 Eigenvalues --- 0.47992 0.49119 0.49521 0.50008 0.52208 Eigenvalues --- 0.52522 0.53544 0.55166 0.56425 0.61415 Eigenvalues --- 0.64119 0.65468 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.39644467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50627 0.49373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 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D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 0.00000 -0.00000 0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 0.00000 -0.00000 0.02399 D103 0.00931 0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 0.00000 0.00000 -0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.752931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700882 2.596249 2 9 0 -3.549674 -1.000750 1.766269 3 9 0 -6.991791 -0.957074 -1.399292 4 8 0 -0.814824 0.236778 -1.265389 5 7 0 -2.119579 2.019191 0.700778 6 7 0 1.555879 -1.052531 0.249816 7 7 0 -1.849184 2.725834 -0.421465 8 7 0 -3.659170 3.572172 0.623363 9 7 0 8.633508 0.989664 -1.670678 10 6 0 -1.514224 -0.222246 -0.134406 11 6 0 -0.878658 -1.580657 0.289012 12 6 0 -1.367556 0.817609 1.004273 13 6 0 -2.998775 -0.433038 -0.467702 14 6 0 -0.818999 -2.561784 -0.886270 15 6 0 0.489607 -1.408121 0.897896 16 6 0 -3.943030 -0.806595 0.487179 17 6 0 -3.470917 -0.247083 -1.766973 18 6 0 2.659173 -0.984097 1.074749 19 6 0 -5.286094 -0.988992 0.207892 20 6 0 -4.810049 -0.419442 -2.100334 21 6 0 -3.204241 2.529788 1.300484 22 6 0 2.417776 -1.300078 2.383189 23 6 0 -5.695329 -0.787496 -1.100856 24 6 0 3.954254 -0.573955 0.498318 25 6 0 -2.799540 3.644631 -0.422016 26 6 0 5.152423 -0.726648 1.207259 27 6 0 3.990780 -0.017040 -0.785941 28 6 0 6.357907 -0.324120 0.655495 29 6 0 5.190855 0.386990 -1.349298 30 6 0 6.380034 0.235806 -0.627374 31 6 0 7.626271 0.652434 -1.204467 32 1 0 -1.530051 -1.997431 1.061944 33 1 0 -0.313460 1.081789 1.108060 34 1 0 -1.735771 0.429440 1.952771 35 1 0 -0.160516 -2.178901 -1.666712 36 1 0 -1.815205 -2.714690 -1.308034 37 1 0 -0.436358 -3.526939 -0.546332 38 1 0 -1.012988 1.183524 -1.365889 39 1 0 -2.758179 0.034128 -2.532322 40 1 0 -5.982967 -1.275850 0.984913 41 1 0 -5.163926 -0.272652 -3.113429 42 1 0 -3.613664 2.120697 2.212689 43 1 0 3.102707 -1.306881 3.218041 44 1 0 -2.867081 4.390574 -1.200669 45 1 0 5.152884 -1.174198 2.194836 46 1 0 3.064538 0.097236 -1.336304 47 1 0 7.280870 -0.447142 1.210451 48 1 0 5.210550 0.819844 -2.343002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599729 4.266360 6.292705 0.000000 5 N 5.073777 3.507205 6.083329 2.957228 0.000000 6 N 2.560109 5.326253 8.705821 3.094899 4.811220 7 N 5.960529 4.643842 6.400496 2.824448 1.353472 8 N 7.159353 4.714853 5.975915 4.773106 2.188169 9 N 9.347973 12.814221 15.748441 9.486942 11.059503 10 C 3.851016 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372567 2.392343 3.829927 12 C 3.663069 2.940867 6.368566 2.407124 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855129 14 C 3.920844 4.114532 6.398566 2.824127 5.019518 15 C 1.745011 4.151603 7.839122 3.014471 4.311981 16 C 5.234332 1.352219 3.588365 3.734407 3.369816 17 C 6.251442 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247260 9.963068 4.362962 5.656507 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943029 3.577845 5.813134 4.189381 1.340465 22 C 1.715535 6.006717 10.147155 5.111140 5.868190 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622256 11.115917 5.148986 6.607333 25 C 7.097805 5.189494 6.301248 4.032845 2.089274 26 C 4.705541 8.724340 12.422928 6.530713 7.789620 27 C 4.968967 8.021215 11.039779 4.836126 6.610073 28 C 6.079533 9.992587 13.521731 7.446642 8.795507 29 C 6.287215 9.382399 12.256666 6.008143 7.765909 30 C 6.759386 10.288716 13.447100 7.223090 8.785663 31 C 8.190408 11.681610 14.707691 8.451542 10.023950 32 H 2.775224 2.359729 6.080347 3.304500 4.075689 33 H 3.334299 3.904266 7.419156 2.568788 2.075252 34 H 3.346356 2.317427 6.386273 3.352882 2.059637 35 H 4.388043 4.965862 6.944832 2.534696 5.202588 36 H 4.787519 3.923940 5.467594 3.116688 5.151466 37 H 3.827489 4.628443 7.092634 3.850434 5.928582 38 H 5.212852 4.584347 6.350539 0.972470 2.488774 39 H 6.458629 4.491694 4.493296 2.328694 3.847236 40 H 6.949120 2.570430 2.608405 5.836232 5.085645 41 H 8.353038 5.191087 2.597650 4.752837 5.391546 42 H 5.823238 3.153857 5.825016 4.845583 2.128019 43 H 2.452409 6.815830 11.105900 6.150698 6.683686 44 H 8.043797 6.191528 6.756480 4.633570 3.130130 45 H 4.439174 8.714830 12.667203 7.041132 8.081997 46 H 4.898318 7.387782 10.111641 3.882519 5.892257 47 H 6.780115 10.858918 14.518252 8.493397 9.731959 48 H 7.108275 9.845922 12.367100 6.148687 8.027069 6 7 8 9 10 6 N 0.000000 7 N 5.130411 0.000000 8 N 6.980269 2.254773 0.000000 9 N 7.612601 10.698675 12.768786 0.000000 10 C 3.203519 2.980902 4.424095 10.334665 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551493 2.430230 3.603360 10.354045 1.549000 13 C 4.652255 3.361870 4.203362 11.780545 1.536038 14 C 3.034564 5.407053 6.926109 10.128078 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509521 4.205695 4.390071 12.886124 2.574282 17 C 5.475844 3.643987 4.509529 12.167823 2.548439 18 C 1.379295 6.027232 7.802871 6.864821 4.411317 19 C 6.842397 5.099841 4.860424 14.184478 3.864204 20 C 6.815353 4.634444 4.967497 13.524030 3.842684 21 C 6.049434 2.199937 1.323639 12.301710 3.533943 22 C 2.314179 6.502385 7.985305 7.766085 4.791725 23 C 7.380689 5.253369 5.111319 14.449863 4.328415 24 C 2.458250 6.739029 8.670077 5.389329 5.516184 25 C 6.440836 1.321879 1.355371 11.803499 4.085033 26 C 3.736044 7.974640 9.821658 4.831790 6.818993 27 C 2.841439 6.462305 8.566815 4.832301 5.547222 28 C 4.873873 8.821474 10.748207 3.509340 7.912317 29 C 4.224031 7.476177 9.610397 3.509752 6.841433 30 C 5.069689 8.600155 10.652760 2.595174 7.922886 31 C 6.470819 9.731204 11.799449 1.160001 9.244389 32 H 3.327965 4.961006 5.978794 10.940196 2.140744 33 H 2.964175 2.720437 4.198895 9.368996 2.164732 34 H 3.991398 3.305040 3.917085 10.998417 2.197746 35 H 2.808523 5.334666 7.110546 9.347442 2.830015 36 H 4.068645 5.512391 6.830456 11.091860 2.771330 37 H 3.274989 6.411617 7.883659 10.194426 3.500353 38 H 3.769552 1.992456 4.082284 9.653257 1.934936 39 H 5.247115 3.539388 4.825753 11.464118 2.713513 40 H 7.577891 5.922797 5.388327 15.027509 4.725740 41 H 7.554827 5.217768 5.568714 13.929974 4.711417 42 H 6.375454 3.227746 2.152861 12.897789 3.925032 43 H 3.356744 7.350512 8.732726 7.730682 5.807873 44 H 7.161974 2.101102 2.150413 12.002109 4.923946 45 H 4.091008 8.431147 10.131627 5.633759 7.126142 46 H 2.472609 5.647223 7.818167 5.649925 4.744649 47 H 5.836509 9.802491 11.669792 3.492126 8.900163 48 H 4.856451 7.560751 9.749183 3.492491 7.154470 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492081 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411991 5.890263 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860638 5.831852 20 C 4.744810 4.797878 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414214 22 C 3.915454 4.551346 6.182100 4.770531 2.436309 23 C 5.075544 5.073219 2.792477 5.193529 6.529442 24 C 4.941083 5.523958 7.021230 5.352802 3.585983 25 C 5.612395 3.475188 4.082789 6.531283 6.171787 26 C 6.160069 6.703437 8.326688 6.588510 4.722496 27 C 5.226074 5.710803 7.009151 5.442403 4.126576 28 C 7.353984 7.817159 9.424486 7.674122 5.972501 29 C 6.587464 6.981224 8.277662 6.710290 5.511265 30 C 7.538429 7.938887 9.403983 7.727846 6.302862 31 C 8.919136 9.262545 10.705731 9.041848 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624641 34 H 2.746493 1.088993 2.863169 4.224694 3.072735 35 H 2.167598 4.191680 3.541381 1.090545 2.755717 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780872 3.754882 39 H 3.755004 3.880101 2.130443 3.634373 4.939088 40 H 5.160537 5.068033 3.424298 5.641056 6.474510 41 H 5.625923 5.705836 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752884 6.272106 5.569386 43 H 4.950297 5.421945 7.181671 5.813770 3.495943 44 H 6.467501 4.458298 4.880760 7.254568 7.021125 45 H 6.338523 6.921046 8.607437 6.861631 4.845918 46 H 4.583206 5.063665 6.148124 4.728084 3.726664 47 H 8.289259 8.742848 10.415733 8.629938 6.866034 48 H 7.054670 7.380769 8.513489 7.064909 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512652 4.146253 6.839442 4.231984 4.779345 22 C 6.655692 7.280752 1.367527 8.011137 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769914 1.475711 9.254223 9.142750 25 C 4.684828 4.171941 7.311838 5.296244 4.834830 26 C 9.124263 9.134442 2.510007 10.489528 10.501685 27 C 8.074005 7.529426 2.484058 9.380447 8.907532 28 C 10.313603 10.123244 3.780473 11.671554 11.503344 29 C 9.392824 8.694987 3.763681 10.681041 10.061434 30 C 10.435251 9.928399 4.269683 11.759946 11.305613 31 C 11.783002 11.147785 5.704833 13.092678 12.514533 32 H 2.751529 3.851422 4.310060 3.981735 4.821663 33 H 4.138268 4.472276 3.620157 5.461276 5.724229 34 H 2.923650 4.159917 4.699420 4.202540 5.157465 35 H 4.563977 3.834154 4.110208 5.585837 4.990179 36 H 3.375093 3.006841 5.356554 4.162107 3.855514 37 H 4.556882 4.632060 4.321604 5.525393 5.585753 38 H 3.997446 2.872093 4.913254 5.045399 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413927 4.632975 7.091060 4.060345 5.146436 43 H 7.572998 8.317817 2.212377 8.918186 9.575196 44 H 5.569296 4.710963 8.037667 6.064273 5.265052 45 H 9.262120 9.535482 2.740315 10.628006 10.875576 46 H 7.297123 6.558675 2.673345 8.561396 7.928418 47 H 11.252922 11.158226 4.654763 12.618531 12.536043 48 H 9.718192 8.765730 4.630847 10.952557 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793363 8.844421 0.000000 24 C 7.843516 2.537864 9.783528 0.000000 25 C 2.091330 7.716198 5.337618 8.016060 0.000000 26 C 8.969219 3.031489 11.090754 1.400543 9.219345 27 C 7.912510 3.763497 9.721804 1.400290 7.723258 28 C 9.999773 4.411582 12.189339 2.421708 10.038469 29 C 9.060384 4.946476 10.952175 2.422041 8.678623 30 C 10.041778 5.207870 12.127890 2.794155 9.794224 31 C 11.273828 6.619063 13.399595 4.229328 10.874879 32 H 4.832755 4.221058 4.846770 5.693994 5.970477 33 H 3.238880 3.841731 6.110487 4.618079 3.884570 34 H 2.644493 4.519784 5.146228 5.958072 4.136263 35 H 6.343522 4.880739 5.735012 4.918794 6.513620 36 H 6.019828 5.791751 4.337322 6.413448 6.495760 37 H 6.910560 4.656939 5.955571 5.393411 7.551920 38 H 3.704532 5.656325 5.087187 5.589052 3.184292 39 H 4.595399 7.261740 3.369126 7.389946 4.182205 40 H 4.722688 8.516352 2.161401 9.973855 6.027004 41 H 5.583607 9.420755 2.144272 9.812070 5.308402 42 H 1.080324 6.936068 4.875499 8.214231 3.150689 43 H 7.627231 1.079887 9.814687 2.942653 8.520799 44 H 3.135597 8.553203 5.900962 8.606028 1.080414 45 H 9.184820 2.744474 11.344375 2.162216 9.659714 46 H 7.222711 4.025594 8.807580 2.146609 6.914286 47 H 10.899898 5.074692 13.184829 3.404348 11.001010 48 H 9.327787 5.884771 11.093452 3.405004 8.708109 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758138 4.829197 6.832900 6.067852 6.966367 34 H 7.024211 6.363433 8.231550 7.673566 8.518271 35 H 6.212573 4.762631 7.163986 5.943207 7.049101 36 H 7.669866 6.423344 8.738995 7.662049 8.736742 37 H 6.492394 5.654763 7.606870 6.901385 7.786399 38 H 6.948535 5.178358 7.790320 6.254791 7.490016 39 H 8.782987 6.971435 9.664033 8.044327 9.336831 40 H 11.151142 10.207651 12.381901 11.535504 12.558995 41 H 11.193816 9.449401 12.122710 10.524675 11.819560 42 H 9.271598 8.449216 10.384325 9.654690 10.559013 43 H 2.929377 4.299330 4.257792 5.300014 5.282800 44 H 9.813079 8.162678 10.524927 8.998950 10.153811 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280787 3.311166 0.000000 34 H 9.882596 2.593375 1.778220 0.000000 35 H 8.298444 3.058451 4.284256 4.731335 0.000000 36 H 10.024456 2.492503 4.744049 4.530421 1.775870 37 H 9.105288 2.474291 4.898213 4.856637 1.774414 38 H 8.657073 4.034873 2.572958 3.479161 3.481825 39 H 10.487244 4.307468 4.508506 4.617104 3.520601 40 H 13.918441 4.511659 6.141412 4.677973 6.461234 41 H 12.964916 5.797728 6.571340 6.157237 5.546251 42 H 11.839293 4.756535 3.631925 2.540548 6.742442 43 H 6.622697 5.156362 4.672041 5.294015 5.938843 44 H 11.139306 6.907508 4.774858 5.187931 7.120442 45 H 4.583611 6.828088 6.012610 7.076992 6.644787 46 H 4.597285 5.590123 4.284288 5.828494 3.961179 47 H 2.675855 8.947502 7.747384 9.089514 8.164024 48 H 2.675816 8.060174 6.518675 8.176641 6.188553 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815873 0.000000 39 H 3.153424 4.692143 2.393191 0.000000 40 H 4.969718 6.178753 6.022912 4.948357 0.000000 41 H 4.520723 6.287311 4.733353 2.493877 4.298097 42 H 6.245871 7.042958 4.521949 5.253642 4.319439 43 H 6.830311 5.623535 6.644809 8.319554 9.356137 44 H 7.183505 8.308043 3.708116 4.556729 6.825970 45 H 7.949684 6.654999 7.500373 9.294675 11.201849 46 H 5.632017 5.100487 4.219848 5.944617 9.440909 47 H 9.706860 8.492764 8.836554 10.724853 13.291614 48 H 7.932548 7.349157 6.310265 8.009609 11.864306 41 42 43 44 45 41 H 0.000000 42 H 6.041437 0.000000 43 H 10.463956 7.607146 0.000000 44 H 5.538937 4.166622 9.360789 0.000000 45 H 11.637312 9.365309 2.295164 10.335182 0.000000 46 H 8.426306 7.828673 4.766032 7.323610 4.294959 47 H 13.175711 11.237844 4.714511 11.497735 2.454781 48 H 10.460252 10.015652 6.315945 8.905233 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973021178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551862728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 317 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1630 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003515 -0.000002350 2 9 0.000000382 -0.000002268 -0.000000414 3 9 -0.000000351 0.000002025 0.000000478 4 8 -0.000000277 0.000001683 0.000000607 5 7 0.000000300 -0.000000916 0.000003237 6 7 0.000000164 -0.000000377 -0.000001672 7 7 -0.000000069 0.000000579 0.000004193 8 7 0.000000269 -0.000000685 0.000005663 9 7 -0.000000177 0.000002010 -0.000000657 10 6 -0.000000025 0.000000187 0.000000172 11 6 0.000000038 -0.000000390 -0.000001776 12 6 0.000000248 -0.000001303 0.000001531 13 6 -0.000000127 0.000000672 0.000000237 14 6 -0.000000277 0.000001160 -0.000003091 15 6 0.000000020 -0.000001286 -0.000001779 16 6 0.000000113 -0.000000577 0.000000026 17 6 -0.000000412 0.000002407 0.000000589 18 6 0.000000331 -0.000001545 -0.000001710 19 6 0.000000034 -0.000000147 0.000000049 20 6 -0.000000493 0.000002889 0.000000680 21 6 0.000000388 -0.000001687 0.000004253 22 6 0.000000529 -0.000003245 -0.000002282 23 6 -0.000000272 0.000001599 0.000000378 24 6 0.000000005 -0.000000823 -0.000001601 25 6 0.000000016 0.000000569 0.000005638 26 6 0.000000274 -0.000001819 -0.000002080 27 6 -0.000000141 0.000000937 -0.000000813 28 6 0.000000220 -0.000001038 -0.000002023 29 6 -0.000000162 0.000001645 -0.000000453 30 6 0.000000079 0.000000682 -0.000001127 31 6 -0.000000785 0.000001166 -0.000000553 32 1 0.000000203 -0.000001399 -0.000002182 33 1 0.000000302 -0.000001500 0.000001630 34 1 0.000000473 -0.000002586 0.000001102 35 1 -0.000000434 0.000002192 -0.000002751 36 1 -0.000000379 0.000001758 -0.000003068 37 1 -0.000000217 0.000000701 -0.000004466 38 1 -0.000000278 0.000001807 0.000001932 39 1 -0.000000575 0.000003398 0.000000806 40 1 0.000000198 -0.000001163 -0.000000175 41 1 -0.000000724 0.000004242 0.000000964 42 1 0.000000572 -0.000002879 0.000003821 43 1 0.000000714 -0.000004400 -0.000002348 44 1 -0.000000151 0.000001630 0.000006635 45 1 0.000000494 -0.000003171 -0.000002644 46 1 -0.000000307 0.000001713 -0.000000447 47 1 0.000000242 -0.000001916 -0.000002196 48 1 -0.000000546 0.000002985 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 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 0.000000408 RMS 0.000000088 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= -2.77D-11 DEPred=-1.75D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00310 0.00377 0.00487 0.00558 Eigenvalues --- 0.00626 0.00930 0.01194 0.01484 0.01621 Eigenvalues --- 0.01717 0.01859 0.01971 0.02093 0.02101 Eigenvalues --- 0.02146 0.02161 0.02165 0.02195 0.02208 Eigenvalues --- 0.02212 0.02215 0.02242 0.02249 0.02271 Eigenvalues --- 0.02276 0.02289 0.02306 0.02329 0.02473 Eigenvalues --- 0.02517 0.02677 0.02984 0.03720 0.03892 Eigenvalues --- 0.04976 0.05153 0.05351 0.05590 0.05613 Eigenvalues --- 0.05694 0.06061 0.06531 0.06590 0.06926 Eigenvalues --- 0.07602 0.08337 0.08422 0.09322 0.12323 Eigenvalues --- 0.14620 0.14787 0.15488 0.15894 0.15950 Eigenvalues --- 0.15995 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16038 0.16082 0.16164 0.16407 0.16869 Eigenvalues --- 0.17609 0.19499 0.21710 0.21932 0.22198 Eigenvalues --- 0.22804 0.23159 0.23266 0.23879 0.24046 Eigenvalues --- 0.24253 0.24719 0.24835 0.25036 0.25248 Eigenvalues --- 0.25698 0.25881 0.26013 0.26553 0.27499 Eigenvalues --- 0.28313 0.29022 0.29890 0.30309 0.31968 Eigenvalues --- 0.32501 0.32671 0.33931 0.34504 0.34518 Eigenvalues --- 0.34551 0.34675 0.34726 0.34856 0.35138 Eigenvalues --- 0.35432 0.35494 0.35535 0.35596 0.35650 Eigenvalues --- 0.35742 0.35815 0.36043 0.36066 0.36240 Eigenvalues --- 0.36450 0.40154 0.41458 0.41973 0.42627 Eigenvalues --- 0.43064 0.43611 0.44183 0.45823 0.46097 Eigenvalues --- 0.46647 0.46841 0.47566 0.47778 0.47885 Eigenvalues --- 0.47986 0.49106 0.49898 0.50127 0.52117 Eigenvalues --- 0.52481 0.53534 0.55164 0.56420 0.61322 Eigenvalues --- 0.63832 0.65680 1.28428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.91196996D-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: 0.31763 0.68237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 -0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 -0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 -0.00000 0.00000 -0.00000 2.26768 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 0.00000 1.94513 A16 1.96074 0.00000 -0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 -0.00000 0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 0.00000 1.87800 A24 1.90051 0.00000 -0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 -0.00000 0.00000 -0.00000 2.10710 A29 2.03145 0.00000 -0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 -0.00000 1.91844 A33 1.90015 0.00000 -0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 -0.00000 0.00000 1.89797 A35 1.89214 0.00000 -0.00000 0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 -0.00000 0.00000 0.00000 2.18403 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 -0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 0.00000 2.07391 A47 2.20541 0.00000 -0.00000 0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12502 0.00000 -0.00000 0.00000 -0.00000 2.12502 A51 2.06627 0.00000 -0.00000 0.00000 -0.00000 2.06627 A52 2.12001 0.00000 -0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 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D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.859069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700893 2.596249 2 9 0 -3.549670 -1.000738 1.766274 3 9 0 -6.991795 -0.957070 -1.399278 4 8 0 -0.814825 0.236766 -1.265397 5 7 0 -2.119571 2.019192 0.700766 6 7 0 1.555877 -1.052534 0.249817 7 7 0 -1.849177 2.725828 -0.421482 8 7 0 -3.659158 3.572176 0.623347 9 7 0 8.633501 0.989689 -1.670666 10 6 0 -1.514223 -0.222251 -0.134409 11 6 0 -0.878660 -1.580661 0.289013 12 6 0 -1.367550 0.817609 1.004265 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819002 -2.561792 -0.886265 15 6 0 0.489606 -1.408126 0.897897 16 6 0 -3.943029 -0.806589 0.487185 17 6 0 -3.470920 -0.247091 -1.766972 18 6 0 2.659172 -0.984101 1.074750 19 6 0 -5.286095 -0.988984 0.207902 20 6 0 -4.810053 -0.419448 -2.100329 21 6 0 -3.204229 2.529794 1.300472 22 6 0 2.417776 -1.300089 2.383188 23 6 0 -5.695332 -0.787495 -1.100847 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799530 3.644628 -0.422034 26 6 0 5.152424 -0.726674 1.207249 27 6 0 3.990772 -0.017008 -0.785926 28 6 0 6.357907 -0.324140 0.655488 29 6 0 5.190846 0.387028 -1.349280 30 6 0 6.380029 0.235819 -0.627368 31 6 0 7.626265 0.652453 -1.204458 32 1 0 -1.530054 -1.997431 1.061947 33 1 0 -0.313452 1.081787 1.108047 34 1 0 -1.735764 0.429445 1.952765 35 1 0 -0.160518 -2.178914 -1.666708 36 1 0 -1.815209 -2.714697 -1.308029 37 1 0 -0.436364 -3.526947 -0.546324 38 1 0 -1.012987 1.183512 -1.365900 39 1 0 -2.758182 0.034113 -2.532324 40 1 0 -5.982966 -1.275835 0.984925 41 1 0 -5.163932 -0.272663 -3.113424 42 1 0 -3.613650 2.120708 2.212680 43 1 0 3.102708 -1.306893 3.218040 44 1 0 -2.867072 4.390567 -1.200691 45 1 0 5.152888 -1.174251 2.194814 46 1 0 3.064528 0.097288 -1.336279 47 1 0 7.280873 -0.447183 1.210434 48 1 0 5.210538 0.819907 -2.342973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599735 4.266360 6.292704 0.000000 5 N 5.073786 3.507203 6.083329 2.957228 0.000000 6 N 2.560109 5.326250 8.705821 3.094898 4.811213 7 N 5.960539 4.643840 6.400496 2.824448 1.353472 8 N 7.159361 4.714851 5.975915 4.773106 2.188169 9 N 9.347972 12.814212 15.748441 9.486938 11.059481 10 C 3.851020 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372567 2.392344 3.829927 12 C 3.663077 2.940866 6.368566 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855128 14 C 3.920840 4.114535 6.398568 2.824126 5.019518 15 C 1.745011 4.151601 7.839121 3.014473 4.311980 16 C 5.234332 1.352219 3.588365 3.734407 3.369815 17 C 6.251443 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247256 9.963067 4.362964 5.656502 19 C 6.542719 2.333202 2.343813 4.864702 4.395329 20 C 7.400210 4.108172 2.353828 4.133954 4.586043 21 C 5.943036 3.577843 5.813135 4.189381 1.340465 22 C 1.715535 6.006714 10.147154 5.111145 5.868193 23 C 7.497852 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622250 11.115916 5.148986 6.607323 25 C 7.097814 5.189492 6.301247 4.032845 2.089274 26 C 4.705541 8.724337 12.422927 6.530716 7.789622 27 C 4.968966 8.021204 11.039778 4.836120 6.610042 28 C 6.079533 9.992583 13.521731 7.446643 8.795504 29 C 6.287214 9.382388 12.256665 6.008136 7.765877 30 C 6.759385 10.288708 13.447100 7.223088 8.785644 31 C 8.190407 11.681601 14.707691 8.451538 10.023929 32 H 2.775223 2.359730 6.080345 3.304500 4.075689 33 H 3.334310 3.904265 7.419156 2.568788 2.075252 34 H 3.346362 2.317425 6.386273 3.352882 2.059637 35 H 4.388040 4.965865 6.944837 2.534695 5.202587 36 H 4.787516 3.923946 5.467597 3.116685 5.151466 37 H 3.827483 4.628447 7.092635 3.850434 5.928582 38 H 5.212859 4.584346 6.350539 0.972470 2.488774 39 H 6.458631 4.491694 4.493296 2.328693 3.847237 40 H 6.949118 2.570430 2.608405 5.836231 5.085644 41 H 8.353038 5.191087 2.597650 4.752837 5.391547 42 H 5.823244 3.153854 5.825017 4.845583 2.128019 43 H 2.452409 6.815827 11.105899 6.150703 6.683690 44 H 8.043806 6.191526 6.756478 4.633569 3.130130 45 H 4.439174 8.714831 12.667201 7.041138 8.082012 46 H 4.898316 7.387768 10.111640 3.882506 5.892211 47 H 6.780116 10.858916 14.518252 8.493400 9.731963 48 H 7.108273 9.845909 12.367099 6.148676 8.027025 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980262 2.254773 0.000000 9 N 7.612601 10.698653 12.768759 0.000000 10 C 3.203516 2.980902 4.424095 10.334659 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551486 2.430230 3.603360 10.354028 1.549000 13 C 4.652253 3.361869 4.203362 11.780541 1.536038 14 C 3.034567 5.407052 6.926109 10.128086 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205694 4.390069 12.886118 2.574282 17 C 5.475844 3.643987 4.509530 12.167823 2.548439 18 C 1.379295 6.027229 7.802866 6.864821 4.411315 19 C 6.842395 5.099839 4.860422 14.184474 3.864204 20 C 6.815353 4.634445 4.967498 13.524031 3.842684 21 C 6.049426 2.199937 1.323639 12.301684 3.533943 22 C 2.314179 6.502389 7.985307 7.766083 4.791727 23 C 7.380688 5.253369 5.111319 14.449862 4.328415 24 C 2.458250 6.739020 8.670066 5.389328 5.516181 25 C 6.440829 1.321879 1.355371 11.803474 4.085033 26 C 3.736042 7.974644 9.821661 4.831790 6.818993 27 C 2.841442 6.462273 8.566780 4.832301 5.547212 28 C 4.873871 8.821473 10.748205 3.509339 7.912316 29 C 4.224033 7.476144 9.610359 3.509752 6.841424 30 C 5.069689 8.600137 10.652738 2.595174 7.922881 31 C 6.470819 9.731183 11.799424 1.160001 9.244383 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964165 2.720438 4.198895 9.368975 2.164732 34 H 3.991389 3.305040 3.917085 10.998399 2.197746 35 H 2.808526 5.334665 7.110546 9.347451 2.830015 36 H 4.068648 5.512390 6.830457 11.091867 2.771330 37 H 3.274994 6.411617 7.883660 10.194439 3.500353 38 H 3.769550 1.992455 4.082284 9.653247 1.934936 39 H 5.247115 3.539389 4.825755 11.464119 2.713513 40 H 7.577889 5.922795 5.388324 15.027504 4.725740 41 H 7.554828 5.217769 5.568716 13.929977 4.711417 42 H 6.375446 3.227746 2.152861 12.897763 3.925033 43 H 3.356744 7.350519 8.732730 7.730679 5.807875 44 H 7.161968 2.101102 2.150413 12.002084 4.923946 45 H 4.091004 8.431164 10.131645 5.633759 7.126146 46 H 2.472614 5.647174 7.818116 5.649925 4.744634 47 H 5.836507 9.802498 11.669798 3.492125 8.900163 48 H 4.856454 7.560704 9.749131 3.492491 7.154457 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837531 4.492080 17 C 3.567253 3.638338 1.394849 3.628520 4.912768 18 C 3.672808 4.411986 5.890262 4.293295 2.217677 19 C 4.447712 4.387820 2.448947 4.860642 5.831851 20 C 4.744809 4.797878 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414213 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193531 6.529442 24 C 4.941083 5.523948 7.021228 5.352806 3.585983 25 C 5.612395 3.475188 4.082788 6.531283 6.171787 26 C 6.160067 6.703437 8.326688 6.588505 4.722494 27 C 5.226076 5.710778 7.009146 5.442419 4.126577 28 C 7.353982 7.817156 9.424485 7.674120 5.972500 29 C 6.587466 6.981199 8.277657 6.710306 5.511266 30 C 7.538429 7.938871 9.403980 7.727852 6.302862 31 C 8.919137 9.262528 10.705727 9.041856 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072732 35 H 2.167598 4.191679 3.541384 1.090545 2.755717 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780871 3.754884 39 H 3.755003 3.880101 2.130443 3.634371 4.939089 40 H 5.160538 5.068032 3.424298 5.641060 6.474508 41 H 5.625922 5.705837 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752885 6.272107 5.569384 43 H 4.950297 5.421948 7.181671 5.813769 3.495943 44 H 6.467500 4.458298 4.880759 7.254567 7.021125 45 H 6.338518 6.921057 8.607438 6.861617 4.845915 46 H 4.583211 5.063628 6.148115 4.728110 3.726666 47 H 8.289256 8.742850 10.415734 8.629931 6.866033 48 H 7.054673 7.380735 8.513481 7.064931 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796807 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512650 4.146255 6.839436 4.231983 4.779346 22 C 6.655690 7.280754 1.367527 8.011135 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900714 7.769914 1.475711 9.254220 9.142750 25 C 4.684826 4.171942 7.311834 5.296242 4.834831 26 C 9.124261 9.134443 2.510006 10.489527 10.501685 27 C 8.073998 7.529425 2.484058 9.380442 8.907532 28 C 10.313601 10.123245 3.780473 11.671552 11.503344 29 C 9.392816 8.694985 3.763681 10.681035 10.061434 30 C 10.435246 9.928398 4.269682 11.759943 11.305614 31 C 11.782997 11.147785 5.704832 13.092673 12.514533 32 H 2.751528 3.851419 4.310059 3.981733 4.821660 33 H 4.138268 4.472276 3.620151 5.461276 5.724229 34 H 2.923650 4.159917 4.699413 4.202540 5.157465 35 H 4.563980 3.834156 4.110209 5.585842 4.990182 36 H 3.375098 3.006840 5.356555 4.162112 3.855515 37 H 4.556884 4.632059 4.321607 5.525396 5.585753 38 H 3.997446 2.872093 4.913255 5.045398 4.186475 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413926 4.632977 7.091053 4.060344 5.146437 43 H 7.572997 8.317819 2.212377 8.918184 9.575196 44 H 5.569294 4.710963 8.037665 6.064271 5.265052 45 H 9.262120 9.535483 2.740314 10.628005 10.875576 46 H 7.297114 6.558672 2.673345 8.561389 7.928418 47 H 11.252921 11.158227 4.654763 12.618530 12.536044 48 H 9.718183 8.765728 4.630847 10.952550 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793363 8.844420 0.000000 24 C 7.843504 2.537864 9.783526 0.000000 25 C 2.091330 7.716202 5.337617 8.016050 0.000000 26 C 8.969221 3.031490 11.090753 1.400543 9.219350 27 C 7.912477 3.763495 9.721802 1.400290 7.723225 28 C 9.999769 4.411582 12.189338 2.421708 10.038467 29 C 9.060349 4.946473 10.952173 2.422041 8.678586 30 C 10.041757 5.207869 12.127888 2.794155 9.794205 31 C 11.273805 6.619061 13.399594 4.229327 10.874856 32 H 4.832755 4.221058 4.846768 5.693994 5.970477 33 H 3.238880 3.841735 6.110487 4.618067 3.884570 34 H 2.644493 4.519784 5.146228 5.958061 4.136263 35 H 6.343522 4.880737 5.735016 4.918798 6.513619 36 H 6.019830 5.791750 4.337325 6.413451 6.495760 37 H 6.910561 4.656936 5.955572 5.393417 7.551920 38 H 3.704532 5.656330 5.087187 5.589049 3.184291 39 H 4.595401 7.261742 3.369127 7.389947 4.182206 40 H 4.722686 8.516349 2.161401 9.973851 6.027002 41 H 5.583609 9.420756 2.144272 9.812072 5.308403 42 H 1.080324 6.936067 4.875500 8.214218 3.150689 43 H 7.627233 1.079887 9.814686 2.942652 8.520805 44 H 3.135597 8.553208 5.900961 8.606019 1.080414 45 H 9.184835 2.744477 11.344374 2.162215 9.659733 46 H 7.222663 4.025591 8.807577 2.146609 6.914235 47 H 10.899902 5.074693 13.184829 3.404348 11.001018 48 H 9.327739 5.884768 11.093449 3.405004 8.708057 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073725 7.527959 8.391102 33 H 5.758140 4.829165 6.832897 6.067821 6.966349 34 H 7.024210 6.363408 8.231544 7.673541 8.518255 35 H 6.212567 4.762649 7.163983 5.943225 7.049108 36 H 7.669861 6.423359 8.738993 7.662063 8.736748 37 H 6.492388 5.654787 7.606868 6.901408 7.786410 38 H 6.948540 5.178342 7.790321 6.254775 7.490009 39 H 8.782989 6.971435 9.664035 8.044327 9.336832 40 H 11.151139 10.207645 12.381898 11.535498 12.558990 41 H 11.193818 9.449403 12.122711 10.524678 11.819563 42 H 9.271598 8.449184 10.384319 9.654655 10.558991 43 H 2.929380 4.299326 4.257793 5.300010 5.282797 44 H 9.813085 8.162645 10.524927 8.998913 10.153792 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280767 3.311168 0.000000 34 H 9.882579 2.593377 1.778220 0.000000 35 H 8.298452 3.058451 4.284254 4.731334 0.000000 36 H 10.024463 2.492503 4.744048 4.530422 1.775871 37 H 9.105301 2.474290 4.898212 4.856638 1.774414 38 H 8.657064 4.034873 2.572958 3.479161 3.481824 39 H 10.487245 4.307465 4.508506 4.617104 3.520602 40 H 13.918436 4.511658 6.141411 4.677972 6.461239 41 H 12.964919 5.797725 6.571340 6.157237 5.546254 42 H 11.839269 4.756536 3.631925 2.540548 6.742442 43 H 6.622695 5.156362 4.672046 5.294015 5.938841 44 H 11.139282 6.907508 4.774858 5.187931 7.120441 45 H 4.583611 6.828084 6.012624 7.077001 6.644772 46 H 4.597285 5.590127 4.284241 5.828459 3.961212 47 H 2.675854 8.947500 7.747387 9.089514 8.164015 48 H 2.675816 8.060177 6.518634 8.176609 6.188579 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153420 4.692141 2.393192 0.000000 40 H 4.969725 6.178756 6.022911 4.948357 0.000000 41 H 4.520722 6.287310 4.733353 2.493877 4.298097 42 H 6.245873 7.042959 4.521949 5.253643 4.319438 43 H 6.830309 5.623532 6.644816 8.319557 9.356134 44 H 7.183503 8.308042 3.708116 4.556730 6.825967 45 H 7.949670 6.654979 7.500383 9.294676 11.201848 46 H 5.632042 5.100525 4.219821 5.944617 9.440900 47 H 9.706853 8.492755 8.836559 10.724855 13.291612 48 H 7.932570 7.349190 6.310241 8.009609 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041439 0.000000 43 H 10.463958 7.607146 0.000000 44 H 5.538938 4.166622 9.360796 0.000000 45 H 11.637312 9.365323 2.295174 10.335202 0.000000 46 H 8.426308 7.828627 4.766026 7.323558 4.294959 47 H 13.175712 11.237847 4.714514 11.497744 2.454782 48 H 10.460256 10.015606 6.315939 8.905178 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976415686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555257155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2097 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000003492 -0.000002307 2 9 0.000000403 -0.000002292 -0.000000351 3 9 -0.000000345 0.000002022 0.000000472 4 8 -0.000000284 0.000001660 0.000000627 5 7 0.000000216 -0.000000889 0.000003398 6 7 -0.000000083 -0.000000393 -0.000001627 7 7 -0.000000023 0.000000554 0.000004153 8 7 0.000000234 -0.000000799 0.000005739 9 7 -0.000000373 0.000001928 -0.000000572 10 6 -0.000000019 0.000000183 0.000000175 11 6 0.000000022 -0.000000388 -0.000001769 12 6 0.000000277 -0.000001358 0.000001519 13 6 -0.000000109 0.000000660 0.000000261 14 6 -0.000000272 0.000001173 -0.000003093 15 6 0.000000284 -0.000001241 -0.000001929 16 6 0.000000093 -0.000000558 -0.000000106 17 6 -0.000000416 0.000002410 0.000000594 18 6 0.000000184 -0.000001547 -0.000001837 19 6 0.000000015 -0.000000165 0.000000026 20 6 -0.000000487 0.000002899 0.000000682 21 6 0.000000386 -0.000001669 0.000004183 22 6 0.000000510 -0.000003305 -0.000002112 23 6 -0.000000267 0.000001594 0.000000430 24 6 0.000000158 -0.000000810 -0.000001556 25 6 0.000000028 0.000000681 0.000005615 26 6 0.000000313 -0.000001753 -0.000002014 27 6 -0.000000173 0.000000888 -0.000000908 28 6 0.000000125 -0.000001081 -0.000001792 29 6 -0.000000271 0.000001596 -0.000000578 30 6 -0.000000140 0.000000615 -0.000001063 31 6 -0.000000229 0.000001367 -0.000000802 32 1 0.000000201 -0.000001399 -0.000002180 33 1 0.000000295 -0.000001500 0.000001626 34 1 0.000000484 -0.000002569 0.000001089 35 1 -0.000000447 0.000002183 -0.000002736 36 1 -0.000000375 0.000001757 -0.000003070 37 1 -0.000000222 0.000000707 -0.000004471 38 1 -0.000000273 0.000001808 0.000001931 39 1 -0.000000583 0.000003418 0.000000813 40 1 0.000000207 -0.000001174 -0.000000181 41 1 -0.000000727 0.000004256 0.000000957 42 1 0.000000602 -0.000002863 0.000003759 43 1 0.000000727 -0.000004405 -0.000002335 44 1 -0.000000150 0.000001651 0.000006622 45 1 0.000000484 -0.000003082 -0.000002645 46 1 -0.000000306 0.000001646 -0.000000466 47 1 0.000000275 -0.000001842 -0.000002164 48 1 -0.000000522 0.000002918 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000025 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 91 DE= 4.23D-11 DEPred=-3.86D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00241 0.00302 0.00363 0.00481 0.00555 Eigenvalues --- 0.00642 0.00914 0.01225 0.01472 0.01630 Eigenvalues --- 0.01700 0.01859 0.01968 0.02085 0.02101 Eigenvalues --- 0.02147 0.02160 0.02164 0.02196 0.02208 Eigenvalues --- 0.02212 0.02214 0.02241 0.02250 0.02270 Eigenvalues --- 0.02275 0.02289 0.02293 0.02331 0.02477 Eigenvalues --- 0.02517 0.02673 0.02983 0.03553 0.03897 Eigenvalues --- 0.04975 0.05171 0.05302 0.05572 0.05614 Eigenvalues --- 0.05693 0.06001 0.06527 0.06579 0.07005 Eigenvalues --- 0.07572 0.08278 0.08515 0.09318 0.12338 Eigenvalues --- 0.14559 0.15093 0.15399 0.15868 0.15972 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16041 0.16086 0.16163 0.16421 0.16899 Eigenvalues --- 0.17646 0.19528 0.21326 0.21922 0.22128 Eigenvalues --- 0.22797 0.22973 0.23271 0.23901 0.24079 Eigenvalues --- 0.24205 0.24709 0.24815 0.24992 0.25173 Eigenvalues --- 0.25573 0.25848 0.26029 0.26603 0.27267 Eigenvalues --- 0.28319 0.29004 0.29788 0.30668 0.32012 Eigenvalues --- 0.32597 0.32640 0.33613 0.34514 0.34522 Eigenvalues --- 0.34571 0.34686 0.34831 0.34884 0.35105 Eigenvalues --- 0.35435 0.35492 0.35539 0.35586 0.35635 Eigenvalues --- 0.35726 0.35837 0.36045 0.36079 0.36247 Eigenvalues --- 0.36425 0.40267 0.41584 0.41966 0.42625 Eigenvalues --- 0.43083 0.43602 0.44089 0.45976 0.46196 Eigenvalues --- 0.46503 0.46822 0.47584 0.47767 0.47846 Eigenvalues --- 0.48023 0.49137 0.49351 0.50023 0.52214 Eigenvalues --- 0.52484 0.53540 0.55196 0.56417 0.61391 Eigenvalues --- 0.64150 0.65469 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.59375743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77863 0.22137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 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-0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.559600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700891 2.596249 2 9 0 -3.549672 -1.000740 1.766273 3 9 0 -6.991793 -0.957072 -1.399283 4 8 0 -0.814824 0.236769 -1.265394 5 7 0 -2.119573 2.019192 0.700769 6 7 0 1.555877 -1.052532 0.249818 7 7 0 -1.849178 2.725830 -0.421477 8 7 0 -3.659161 3.572176 0.623350 9 7 0 8.633502 0.989683 -1.670669 10 6 0 -1.514223 -0.222249 -0.134408 11 6 0 -0.878660 -1.580660 0.289014 12 6 0 -1.367552 0.817610 1.004267 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819002 -2.561791 -0.886265 15 6 0 0.489606 -1.408125 0.897897 16 6 0 -3.943029 -0.806590 0.487183 17 6 0 -3.470919 -0.247089 -1.766972 18 6 0 2.659172 -0.984100 1.074750 19 6 0 -5.286095 -0.988987 0.207899 20 6 0 -4.810051 -0.419448 -2.100330 21 6 0 -3.204232 2.529793 1.300475 22 6 0 2.417777 -1.300087 2.383188 23 6 0 -5.695331 -0.787496 -1.100850 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799532 3.644629 -0.422030 26 6 0 5.152424 -0.726668 1.207251 27 6 0 3.990773 -0.017015 -0.785929 28 6 0 6.357907 -0.324136 0.655488 29 6 0 5.190848 0.387020 -1.349284 30 6 0 6.380029 0.235816 -0.627370 31 6 0 7.626266 0.652449 -1.204460 32 1 0 -1.530054 -1.997430 1.061947 33 1 0 -0.313454 1.081788 1.108051 34 1 0 -1.735766 0.429445 1.952767 35 1 0 -0.160518 -2.178912 -1.666708 36 1 0 -1.815209 -2.714696 -1.308029 37 1 0 -0.436363 -3.526945 -0.546324 38 1 0 -1.012987 1.183515 -1.365897 39 1 0 -2.758181 0.034116 -2.532324 40 1 0 -5.982966 -1.275839 0.984922 41 1 0 -5.163930 -0.272662 -3.113426 42 1 0 -3.613654 2.120706 2.212681 43 1 0 3.102709 -1.306892 3.218040 44 1 0 -2.867073 4.390569 -1.200685 45 1 0 5.152887 -1.174240 2.194818 46 1 0 3.064530 0.097277 -1.336284 47 1 0 7.280873 -0.447175 1.210437 48 1 0 5.210540 0.819894 -2.342979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599734 4.266360 6.292704 0.000000 5 N 5.073785 3.507203 6.083330 2.957228 0.000000 6 N 2.560109 5.326251 8.705821 3.094897 4.811214 7 N 5.960537 4.643841 6.400497 2.824449 1.353472 8 N 7.159360 4.714851 5.975916 4.773106 2.188169 9 N 9.347972 12.814214 15.748440 9.486938 11.059486 10 C 3.851020 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372567 2.392344 3.829927 12 C 3.663076 2.940867 6.368567 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855129 14 C 3.920840 4.114534 6.398567 2.824127 5.019518 15 C 1.745011 4.151602 7.839121 3.014473 4.311981 16 C 5.234333 1.352219 3.588365 3.734407 3.369816 17 C 6.251443 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247257 9.963067 4.362963 5.656503 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586044 21 C 5.943036 3.577843 5.813135 4.189381 1.340465 22 C 1.715535 6.006716 10.147155 5.111144 5.868193 23 C 7.497852 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622252 11.115916 5.148985 6.607325 25 C 7.097813 5.189493 6.301249 4.032845 2.089274 26 C 4.705541 8.724339 12.422927 6.530715 7.789622 27 C 4.968966 8.021207 11.039777 4.836121 6.610048 28 C 6.079533 9.992585 13.521730 7.446642 8.795505 29 C 6.287214 9.382391 12.256665 6.008137 7.765884 30 C 6.759385 10.288710 13.447099 7.223088 8.785649 31 C 8.190408 11.681604 14.707690 8.451538 10.023934 32 H 2.775223 2.359730 6.080345 3.304500 4.075689 33 H 3.334308 3.904265 7.419157 2.568788 2.075252 34 H 3.346362 2.317426 6.386274 3.352882 2.059637 35 H 4.388041 4.965864 6.944834 2.534695 5.202588 36 H 4.787516 3.923944 5.467595 3.116686 5.151466 37 H 3.827483 4.628446 7.092634 3.850434 5.928582 38 H 5.212858 4.584346 6.350540 0.972470 2.488774 39 H 6.458630 4.491694 4.493296 2.328693 3.847237 40 H 6.949119 2.570430 2.608405 5.836231 5.085645 41 H 8.353038 5.191087 2.597650 4.752837 5.391548 42 H 5.823244 3.153854 5.825017 4.845583 2.128019 43 H 2.452409 6.815829 11.105900 6.150702 6.683690 44 H 8.043805 6.191527 6.756481 4.633570 3.130130 45 H 4.439174 8.714832 12.667201 7.041136 8.082009 46 H 4.898317 7.387771 10.111640 3.882508 5.892220 47 H 6.780116 10.858917 14.518251 8.493399 9.731963 48 H 7.108274 9.845912 12.367098 6.148678 8.027034 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980263 2.254773 0.000000 9 N 7.612601 10.698657 12.768765 0.000000 10 C 3.203516 2.980902 4.424095 10.334660 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551487 2.430230 3.603360 10.354032 1.549000 13 C 4.652253 3.361870 4.203362 11.780541 1.536038 14 C 3.034567 5.407053 6.926109 10.128084 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205695 4.390070 12.886119 2.574282 17 C 5.475843 3.643988 4.509530 12.167822 2.548439 18 C 1.379295 6.027230 7.802867 6.864821 4.411316 19 C 6.842395 5.099841 4.860423 14.184475 3.864204 20 C 6.815353 4.634446 4.967499 13.524030 3.842684 21 C 6.049428 2.199937 1.323639 12.301690 3.533943 22 C 2.314179 6.502389 7.985308 7.766083 4.791727 23 C 7.380688 5.253370 5.111320 14.449862 4.328415 24 C 2.458250 6.739021 8.670068 5.389328 5.516182 25 C 6.440830 1.321879 1.355371 11.803479 4.085033 26 C 3.736043 7.974643 9.821661 4.831790 6.818993 27 C 2.841441 6.462280 8.566788 4.832301 5.547214 28 C 4.873872 8.821474 10.748206 3.509339 7.912316 29 C 4.224033 7.476150 9.610367 3.509752 6.841426 30 C 5.069689 8.600141 10.652743 2.595174 7.922882 31 C 6.470819 9.731187 11.799430 1.160001 9.244384 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964167 2.720437 4.198895 9.368980 2.164732 34 H 3.991391 3.305040 3.917085 10.998403 2.197746 35 H 2.808525 5.334666 7.110546 9.347449 2.830015 36 H 4.068648 5.512391 6.830457 11.091866 2.771330 37 H 3.274993 6.411617 7.883660 10.194436 3.500353 38 H 3.769550 1.992456 4.082284 9.653249 1.934936 39 H 5.247114 3.539390 4.825755 11.464117 2.713513 40 H 7.577889 5.922797 5.388326 15.027505 4.725740 41 H 7.554827 5.217770 5.568716 13.929975 4.711417 42 H 6.375447 3.227746 2.152861 12.897770 3.925032 43 H 3.356744 7.350518 8.732731 7.730680 5.807875 44 H 7.161969 2.101102 2.150413 12.002089 4.923946 45 H 4.091005 8.431161 10.131642 5.633759 7.126145 46 H 2.472613 5.647184 7.818126 5.649925 4.744637 47 H 5.836508 9.802496 11.669797 3.492125 8.900163 48 H 4.856453 7.560713 9.749142 3.492491 7.154460 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837530 4.492080 17 C 3.567253 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411987 5.890262 4.293295 2.217677 19 C 4.447712 4.387821 2.448947 4.860640 5.831851 20 C 4.744809 4.797879 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414213 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193529 6.529442 24 C 4.941083 5.523951 7.021228 5.352805 3.585983 25 C 5.612395 3.475188 4.082789 6.531283 6.171787 26 C 6.160067 6.703438 8.326688 6.588506 4.722495 27 C 5.226076 5.710784 7.009147 5.442416 4.126577 28 C 7.353982 7.817157 9.424485 7.674121 5.972500 29 C 6.587466 6.981204 8.277658 6.710303 5.511266 30 C 7.538429 7.938875 9.403980 7.727851 6.302862 31 C 8.919136 9.262532 10.705727 9.041854 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072733 35 H 2.167598 4.191680 3.541382 1.090545 2.755717 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780872 3.754883 39 H 3.755003 3.880101 2.130443 3.634371 4.939088 40 H 5.160538 5.068032 3.424298 5.641058 6.474509 41 H 5.625922 5.705837 3.422496 5.392472 7.024419 42 H 4.988065 2.864140 3.752884 6.272106 5.569385 43 H 4.950297 5.421948 7.181672 5.813769 3.495943 44 H 6.467501 4.458298 4.880760 7.254568 7.021125 45 H 6.338519 6.921055 8.607438 6.861620 4.845916 46 H 4.583210 5.063636 6.148117 4.728105 3.726666 47 H 8.289257 8.742850 10.415734 8.629932 6.866033 48 H 7.054673 7.380742 8.513482 7.064927 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146255 6.839437 4.231983 4.779346 22 C 6.655691 7.280753 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769913 1.475711 9.254221 9.142749 25 C 4.684827 4.171943 7.311835 5.296244 4.834832 26 C 9.124262 9.134442 2.510006 10.489527 10.501685 27 C 8.074000 7.529424 2.484058 9.380443 8.907531 28 C 10.313602 10.123244 3.780473 11.671553 11.503343 29 C 9.392818 8.694985 3.763681 10.681036 10.061433 30 C 10.435247 9.928397 4.269682 11.759943 11.305613 31 C 11.782998 11.147784 5.704832 13.092674 12.514532 32 H 2.751528 3.851420 4.310059 3.981734 4.821661 33 H 4.138268 4.472276 3.620153 5.461276 5.724229 34 H 2.923650 4.159917 4.699415 4.202541 5.157465 35 H 4.563979 3.834154 4.110209 5.585840 4.990180 36 H 3.375096 3.006840 5.356555 4.162110 3.855514 37 H 4.556883 4.632059 4.321606 5.525395 5.585752 38 H 3.997446 2.872093 4.913254 5.045399 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413926 4.632976 7.091055 4.060344 5.146437 43 H 7.572998 8.317819 2.212377 8.918186 9.575196 44 H 5.569295 4.710965 8.037665 6.064272 5.265054 45 H 9.262121 9.535482 2.740314 10.628006 10.875576 46 H 7.297115 6.558671 2.673345 8.561390 7.928417 47 H 11.252922 11.158226 4.654763 12.618530 12.536043 48 H 9.718184 8.765727 4.630847 10.952551 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888195 0.000000 23 C 4.793363 8.844421 0.000000 24 C 7.843507 2.537864 9.783526 0.000000 25 C 2.091330 7.716202 5.337619 8.016052 0.000000 26 C 8.969221 3.031490 11.090753 1.400543 9.219349 27 C 7.912485 3.763496 9.721802 1.400290 7.723232 28 C 9.999771 4.411582 12.189338 2.421708 10.038468 29 C 9.060357 4.946474 10.952173 2.422041 8.678594 30 C 10.041762 5.207870 12.127888 2.794155 9.794208 31 C 11.273810 6.619061 13.399593 4.229327 10.874861 32 H 4.832755 4.221058 4.846769 5.693994 5.970477 33 H 3.238880 3.841735 6.110487 4.618070 3.884570 34 H 2.644493 4.519785 5.146229 5.958064 4.136263 35 H 6.343521 4.880738 5.735013 4.918797 6.513620 36 H 6.019829 5.791750 4.337323 6.413450 6.495761 37 H 6.910560 4.656936 5.955571 5.393416 7.551920 38 H 3.704532 5.656329 5.087187 5.589049 3.184292 39 H 4.595401 7.261741 3.369127 7.389946 4.182207 40 H 4.722687 8.516350 2.161401 9.973852 6.027004 41 H 5.583609 9.420756 2.144272 9.812071 5.308405 42 H 1.080324 6.936069 4.875500 8.214222 3.150689 43 H 7.627234 1.079887 9.814687 2.942652 8.520804 44 H 3.135597 8.553207 5.900963 8.606021 1.080414 45 H 9.184833 2.744477 11.344374 2.162215 9.659729 46 H 7.222673 4.025592 8.807577 2.146609 6.914245 47 H 10.899902 5.074693 13.184829 3.404348 11.001016 48 H 9.327749 5.884769 11.093449 3.405004 8.708067 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527958 8.391102 33 H 5.758140 4.829172 6.832898 6.067828 6.966353 34 H 7.024211 6.363414 8.231546 7.673547 8.518258 35 H 6.212569 4.762646 7.163984 5.943222 7.049106 36 H 7.669862 6.423356 8.738993 7.662061 8.736747 37 H 6.492389 5.654782 7.606868 6.901404 7.786408 38 H 6.948538 5.178345 7.790320 6.254778 7.490010 39 H 8.782988 6.971434 9.664034 8.044326 9.336831 40 H 11.151140 10.207646 12.381899 11.535499 12.558991 41 H 11.193816 9.449402 12.122710 10.524676 11.819561 42 H 9.271599 8.449191 10.384322 9.654663 10.558997 43 H 2.929379 4.299327 4.257793 5.300011 5.282798 44 H 9.813083 8.162651 10.524927 8.998921 10.153796 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280772 3.311167 0.000000 34 H 9.882583 2.593376 1.778220 0.000000 35 H 8.298450 3.058451 4.284255 4.731334 0.000000 36 H 10.024461 2.492503 4.744049 4.530422 1.775870 37 H 9.105298 2.474291 4.898213 4.856637 1.774414 38 H 8.657065 4.034873 2.572958 3.479161 3.481824 39 H 10.487243 4.307466 4.508506 4.617105 3.520601 40 H 13.918437 4.511658 6.141411 4.677973 6.461237 41 H 12.964917 5.797726 6.571341 6.157238 5.546252 42 H 11.839275 4.756535 3.631925 2.540548 6.742442 43 H 6.622695 5.156362 4.672046 5.294017 5.938841 44 H 11.139287 6.907508 4.774858 5.187931 7.120442 45 H 4.583611 6.828085 6.012621 7.077000 6.644775 46 H 4.597285 5.590126 4.284251 5.828467 3.961206 47 H 2.675854 8.947500 7.747387 9.089515 8.164017 48 H 2.675816 8.060177 6.518643 8.176616 6.188574 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815873 0.000000 39 H 3.153421 4.692141 2.393192 0.000000 40 H 4.969722 6.178754 6.022912 4.948357 0.000000 41 H 4.520722 6.287310 4.733353 2.493877 4.298097 42 H 6.245872 7.042958 4.521949 5.253643 4.319438 43 H 6.830309 5.623531 6.644814 8.319556 9.356136 44 H 7.183505 8.308043 3.708116 4.556732 6.825969 45 H 7.949673 6.654983 7.500381 9.294675 11.201848 46 H 5.632037 5.100517 4.219826 5.944616 9.440902 47 H 9.706854 8.492757 8.836558 10.724854 13.291613 48 H 7.932566 7.349183 6.310246 8.009607 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041438 0.000000 43 H 10.463958 7.607148 0.000000 44 H 5.538940 4.166622 9.360795 0.000000 45 H 11.637312 9.365321 2.295172 10.335197 0.000000 46 H 8.426306 7.828637 4.766027 7.323568 4.294959 47 H 13.175711 11.237848 4.714514 11.497742 2.454781 48 H 10.460253 10.015616 6.315941 8.905189 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975191017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554032519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2946 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003544 -0.000002327 2 9 0.000000405 -0.000002282 -0.000000348 3 9 -0.000000352 0.000002036 0.000000481 4 8 -0.000000277 0.000001674 0.000000635 5 7 0.000000152 -0.000000897 0.000003362 6 7 -0.000000087 -0.000000442 -0.000001619 7 7 0.000000049 0.000000560 0.000004112 8 7 0.000000288 -0.000000789 0.000005792 9 7 -0.000000373 0.000001954 -0.000000563 10 6 -0.000000038 0.000000171 0.000000179 11 6 0.000000019 -0.000000378 -0.000001754 12 6 0.000000283 -0.000001359 0.000001508 13 6 -0.000000117 0.000000671 0.000000247 14 6 -0.000000268 0.000001174 -0.000003095 15 6 0.000000309 -0.000001183 -0.000001938 16 6 0.000000079 -0.000000556 -0.000000117 17 6 -0.000000395 0.000002403 0.000000623 18 6 0.000000125 -0.000001558 -0.000001878 19 6 0.000000030 -0.000000148 0.000000045 20 6 -0.000000497 0.000002895 0.000000680 21 6 0.000000398 -0.000001639 0.000004224 22 6 0.000000524 -0.000003282 -0.000002067 23 6 -0.000000263 0.000001588 0.000000419 24 6 0.000000177 -0.000000811 -0.000001557 25 6 -0.000000044 0.000000605 0.000005593 26 6 0.000000349 -0.000001821 -0.000002025 27 6 -0.000000183 0.000000953 -0.000000911 28 6 0.000000138 -0.000001102 -0.000001835 29 6 -0.000000254 0.000001644 -0.000000539 30 6 -0.000000147 0.000000623 -0.000001055 31 6 -0.000000248 0.000001338 -0.000000800 32 1 0.000000201 -0.000001400 -0.000002188 33 1 0.000000292 -0.000001493 0.000001629 34 1 0.000000481 -0.000002567 0.000001089 35 1 -0.000000446 0.000002182 -0.000002735 36 1 -0.000000369 0.000001758 -0.000003065 37 1 -0.000000222 0.000000706 -0.000004470 38 1 -0.000000275 0.000001810 0.000001925 39 1 -0.000000588 0.000003400 0.000000804 40 1 0.000000202 -0.000001164 -0.000000182 41 1 -0.000000729 0.000004252 0.000000955 42 1 0.000000604 -0.000002852 0.000003763 43 1 0.000000732 -0.000004398 -0.000002334 44 1 -0.000000145 0.000001638 0.000006616 45 1 0.000000481 -0.000003126 -0.000002665 46 1 -0.000000319 0.000001673 -0.000000448 47 1 0.000000275 -0.000001879 -0.000002183 48 1 -0.000000530 0.000002960 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006616 RMS 0.000001827 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 0.000000048 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= 1.05D-11 DEPred=-2.56D-12 R=-4.09D+00 Trust test=-4.09D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00307 0.00378 0.00456 0.00554 Eigenvalues --- 0.00629 0.00922 0.01190 0.01485 0.01622 Eigenvalues --- 0.01719 0.01866 0.01968 0.02092 0.02101 Eigenvalues --- 0.02148 0.02162 0.02166 0.02196 0.02208 Eigenvalues --- 0.02212 0.02215 0.02242 0.02249 0.02272 Eigenvalues --- 0.02277 0.02289 0.02301 0.02330 0.02474 Eigenvalues --- 0.02518 0.02677 0.02970 0.03658 0.03897 Eigenvalues --- 0.04979 0.05160 0.05337 0.05591 0.05613 Eigenvalues --- 0.05693 0.06043 0.06516 0.06581 0.06971 Eigenvalues --- 0.07589 0.08354 0.08460 0.09324 0.12315 Eigenvalues --- 0.14674 0.14942 0.15500 0.15896 0.15949 Eigenvalues --- 0.15995 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16041 0.16083 0.16165 0.16421 0.16882 Eigenvalues --- 0.17629 0.19536 0.21601 0.21925 0.22200 Eigenvalues --- 0.22812 0.23163 0.23254 0.23914 0.24031 Eigenvalues --- 0.24225 0.24713 0.24841 0.25023 0.25219 Eigenvalues --- 0.25515 0.25873 0.25998 0.26568 0.27409 Eigenvalues --- 0.28332 0.29032 0.29851 0.30452 0.32013 Eigenvalues --- 0.32509 0.32664 0.33863 0.34516 0.34519 Eigenvalues --- 0.34561 0.34679 0.34715 0.34877 0.35128 Eigenvalues --- 0.35407 0.35493 0.35537 0.35592 0.35644 Eigenvalues --- 0.35738 0.35829 0.36035 0.36074 0.36247 Eigenvalues --- 0.36415 0.40294 0.41503 0.41987 0.42642 Eigenvalues --- 0.43055 0.43607 0.44194 0.46059 0.46089 Eigenvalues --- 0.46571 0.46818 0.47554 0.47771 0.47855 Eigenvalues --- 0.47979 0.49123 0.49757 0.50011 0.52164 Eigenvalues --- 0.52516 0.53541 0.55180 0.56437 0.61356 Eigenvalues --- 0.64005 0.65544 1.28662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.56178323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34092 0.65908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 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-0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02399 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 0.00000 0.00000 -0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 0.00000 0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 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=-4.647014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700898 2.596247 2 9 0 -3.549670 -1.000736 1.766275 3 9 0 -6.991795 -0.957068 -1.399277 4 8 0 -0.814824 0.236764 -1.265398 5 7 0 -2.119568 2.019192 0.700765 6 7 0 1.555876 -1.052534 0.249817 7 7 0 -1.849176 2.725827 -0.421483 8 7 0 -3.659155 3.572177 0.623348 9 7 0 8.633499 0.989694 -1.670664 10 6 0 -1.514222 -0.222251 -0.134410 11 6 0 -0.878661 -1.580662 0.289013 12 6 0 -1.367548 0.817609 1.004264 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819004 -2.561794 -0.886265 15 6 0 0.489605 -1.408128 0.897896 16 6 0 -3.943029 -0.806587 0.487185 17 6 0 -3.470920 -0.247092 -1.766972 18 6 0 2.659171 -0.984103 1.074749 19 6 0 -5.286095 -0.988982 0.207903 20 6 0 -4.810053 -0.419448 -2.100328 21 6 0 -3.204225 2.529795 1.300473 22 6 0 2.417776 -1.300093 2.383187 23 6 0 -5.695332 -0.787493 -1.100846 24 6 0 3.954251 -0.573955 0.498320 25 6 0 -2.799529 3.644627 -0.422034 26 6 0 5.152423 -0.726671 1.207251 27 6 0 3.990771 -0.017010 -0.785926 28 6 0 6.357906 -0.324136 0.655489 29 6 0 5.190845 0.387027 -1.349280 30 6 0 6.380027 0.235821 -0.627367 31 6 0 7.626263 0.652457 -1.204456 32 1 0 -1.530055 -1.997432 1.061946 33 1 0 -0.313450 1.081786 1.108045 34 1 0 -1.735761 0.429445 1.952765 35 1 0 -0.160519 -2.178916 -1.666709 36 1 0 -1.815210 -2.714698 -1.308030 37 1 0 -0.436366 -3.526949 -0.546324 38 1 0 -1.012987 1.183510 -1.365902 39 1 0 -2.758182 0.034111 -2.532325 40 1 0 -5.982966 -1.275831 0.984927 41 1 0 -5.163933 -0.272664 -3.113424 42 1 0 -3.613646 2.120710 2.212682 43 1 0 3.102708 -1.306898 3.218039 44 1 0 -2.867071 4.390566 -1.200692 45 1 0 5.152887 -1.174247 2.194816 46 1 0 3.064528 0.097283 -1.336280 47 1 0 7.280871 -0.447176 1.210437 48 1 0 5.210537 0.819905 -2.342974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599736 4.266360 6.292704 0.000000 5 N 5.073787 3.507202 6.083329 2.957229 0.000000 6 N 2.560109 5.326249 8.705821 3.094897 4.811211 7 N 5.960541 4.643838 6.400494 2.824448 1.353472 8 N 7.159362 4.714849 5.975915 4.773107 2.188169 9 N 9.347972 12.814210 15.748440 9.486936 11.059476 10 C 3.851021 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372567 2.392344 3.829927 12 C 3.663079 2.940866 6.368567 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855129 14 C 3.920839 4.114537 6.398569 2.824126 5.019518 15 C 1.745011 4.151601 7.839121 3.014474 4.311980 16 C 5.234332 1.352219 3.588364 3.734407 3.369815 17 C 6.251443 3.613587 3.610516 2.746004 3.612744 18 C 2.534319 6.247255 9.963066 4.362964 5.656500 19 C 6.542719 2.333202 2.343813 4.864702 4.395328 20 C 7.400210 4.108172 2.353828 4.133954 4.586044 21 C 5.943037 3.577841 5.813136 4.189382 1.340465 22 C 1.715535 6.006714 10.147154 5.111145 5.868193 23 C 7.497852 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622249 11.115916 5.148985 6.607320 25 C 7.097816 5.189490 6.301246 4.032846 2.089274 26 C 4.705541 8.724336 12.422927 6.530715 7.789618 27 C 4.968966 8.021203 11.039777 4.836119 6.610040 28 C 6.079533 9.992582 13.521730 7.446642 8.795499 29 C 6.287214 9.382387 12.256665 6.008135 7.765874 30 C 6.759385 10.288707 13.447099 7.223086 8.785640 31 C 8.190407 11.681600 14.707690 8.451537 10.023925 32 H 2.775223 2.359730 6.080344 3.304500 4.075689 33 H 3.334312 3.904265 7.419157 2.568787 2.075252 34 H 3.346362 2.317426 6.386274 3.352882 2.059637 35 H 4.388039 4.965866 6.944837 2.534695 5.202587 36 H 4.787515 3.923948 5.467598 3.116684 5.151466 37 H 3.827481 4.628448 7.092635 3.850433 5.928582 38 H 5.212861 4.584346 6.350538 0.972470 2.488775 39 H 6.458631 4.491694 4.493296 2.328693 3.847238 40 H 6.949118 2.570430 2.608405 5.836231 5.085643 41 H 8.353038 5.191087 2.597650 4.752837 5.391548 42 H 5.823244 3.153854 5.825020 4.845584 2.128019 43 H 2.452409 6.815826 11.105899 6.150704 6.683690 44 H 8.043809 6.191524 6.756476 4.633570 3.130130 45 H 4.439174 8.714829 12.667201 7.041137 8.082007 46 H 4.898317 7.387767 10.111640 3.882506 5.892210 47 H 6.780116 10.858914 14.518251 8.493399 9.731958 48 H 7.108274 9.845907 12.367098 6.148675 8.027022 6 7 8 9 10 6 N 0.000000 7 N 5.130404 0.000000 8 N 6.980260 2.254773 0.000000 9 N 7.612601 10.698649 12.768753 0.000000 10 C 3.203514 2.980901 4.424095 10.334657 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551483 2.430230 3.603360 10.354023 1.549000 13 C 4.652253 3.361868 4.203362 11.780539 1.536038 14 C 3.034568 5.407052 6.926109 10.128088 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509518 4.205692 4.390068 12.886117 2.574282 17 C 5.475843 3.643987 4.509532 12.167822 2.548439 18 C 1.379295 6.027229 7.802864 6.864821 4.411315 19 C 6.842394 5.099838 4.860422 14.184473 3.864204 20 C 6.815353 4.634444 4.967500 13.524030 3.842684 21 C 6.049424 2.199937 1.323639 12.301678 3.533944 22 C 2.314179 6.502391 7.985307 7.766083 4.791727 23 C 7.380688 5.253367 5.111319 14.449861 4.328415 24 C 2.458250 6.739018 8.670063 5.389328 5.516180 25 C 6.440828 1.321879 1.355371 11.803469 4.085033 26 C 3.736043 7.974642 9.821656 4.831790 6.818992 27 C 2.841442 6.462272 8.566778 4.832301 5.547211 28 C 4.873872 8.821470 10.748199 3.509339 7.912315 29 C 4.224033 7.476142 9.610356 3.509752 6.841423 30 C 5.069689 8.600134 10.652734 2.595174 7.922879 31 C 6.470819 9.731180 11.799419 1.160001 9.244381 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964162 2.720438 4.198895 9.368970 2.164732 34 H 3.991387 3.305040 3.917085 10.998394 2.197746 35 H 2.808526 5.334666 7.110547 9.347452 2.830016 36 H 4.068648 5.512389 6.830458 11.091869 2.771330 37 H 3.274996 6.411617 7.883660 10.194443 3.500353 38 H 3.769549 1.992456 4.082285 9.653245 1.934936 39 H 5.247115 3.539390 4.825757 11.464118 2.713513 40 H 7.577888 5.922793 5.388323 15.027502 4.725740 41 H 7.554828 5.217768 5.568718 13.929976 4.711417 42 H 6.375443 3.227746 2.152861 12.897757 3.925033 43 H 3.356744 7.350521 8.732730 7.730679 5.807876 44 H 7.161968 2.101102 2.150413 12.002080 4.923946 45 H 4.091005 8.431162 10.131640 5.633759 7.126145 46 H 2.472613 5.647174 7.818116 5.649925 4.744633 47 H 5.836508 9.802494 11.669792 3.492125 8.900162 48 H 4.856454 7.560702 9.749128 3.492491 7.154456 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075418 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837532 4.492080 17 C 3.567253 3.638339 1.394849 3.628519 4.912768 18 C 3.672808 4.411984 5.890261 4.293295 2.217677 19 C 4.447712 4.387821 2.448947 4.860643 5.831851 20 C 4.744809 4.797879 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456449 6.032859 5.414212 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193531 6.529441 24 C 4.941083 5.523945 7.021227 5.352807 3.585983 25 C 5.612395 3.475188 4.082788 6.531283 6.171788 26 C 6.160067 6.703434 8.326687 6.588507 4.722494 27 C 5.226076 5.710776 7.009145 5.442419 4.126577 28 C 7.353982 7.817152 9.424484 7.674122 5.972500 29 C 6.587466 6.981196 8.277656 6.710307 5.511266 30 C 7.538429 7.938868 9.403978 7.727854 6.302862 31 C 8.919137 9.262524 10.705725 9.041857 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072731 35 H 2.167598 4.191679 3.541384 1.090545 2.755717 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780871 3.754885 39 H 3.755002 3.880102 2.130443 3.634371 4.939089 40 H 5.160538 5.068032 3.424298 5.641061 6.474508 41 H 5.625922 5.705837 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752886 6.272108 5.569383 43 H 4.950297 5.421948 7.181672 5.813768 3.495943 44 H 6.467501 4.458298 4.880758 7.254568 7.021126 45 H 6.338519 6.921053 8.607438 6.861620 4.845916 46 H 4.583210 5.063626 6.148115 4.728110 3.726666 47 H 8.289257 8.742846 10.415733 8.629933 6.866033 48 H 7.054673 7.380732 8.513480 7.064931 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796807 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512650 4.146257 6.839433 4.231983 4.779348 22 C 6.655690 7.280754 1.367527 8.011135 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900713 7.769913 1.475711 9.254220 9.142750 25 C 4.684825 4.171942 7.311834 5.296241 4.834831 26 C 9.124260 9.134443 2.510007 10.489526 10.501685 27 C 8.073997 7.529424 2.484058 9.380441 8.907532 28 C 10.313600 10.123244 3.780473 11.671551 11.503344 29 C 9.392815 8.694985 3.763681 10.681035 10.061434 30 C 10.435245 9.928397 4.269682 11.759942 11.305613 31 C 11.782995 11.147784 5.704832 13.092672 12.514533 32 H 2.751528 3.851419 4.310059 3.981733 4.821660 33 H 4.138268 4.472276 3.620149 5.461276 5.724229 34 H 2.923650 4.159918 4.699410 4.202541 5.157466 35 H 4.563981 3.834156 4.110209 5.585843 4.990182 36 H 3.375099 3.006840 5.356555 4.162113 3.855515 37 H 4.556885 4.632059 4.321608 5.525397 5.585752 38 H 3.997445 2.872092 4.913255 5.045397 4.186474 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413927 4.632979 7.091049 4.060346 5.146440 43 H 7.572997 8.317819 2.212377 8.918184 9.575196 44 H 5.569292 4.710963 8.037665 6.064268 5.265051 45 H 9.262120 9.535483 2.740314 10.628005 10.875576 46 H 7.297113 6.558671 2.673345 8.561388 7.928417 47 H 11.252920 11.158227 4.654763 12.618529 12.536044 48 H 9.718182 8.765727 4.630847 10.952549 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793364 8.844420 0.000000 24 C 7.843500 2.537864 9.783526 0.000000 25 C 2.091330 7.716203 5.337616 8.016049 0.000000 26 C 8.969216 3.031490 11.090753 1.400543 9.219347 27 C 7.912475 3.763495 9.721801 1.400290 7.723224 28 C 9.999764 4.411582 12.189338 2.421708 10.038464 29 C 9.060345 4.946474 10.952172 2.422041 8.678584 30 C 10.041752 5.207869 12.127888 2.794155 9.794201 31 C 11.273799 6.619061 13.399593 4.229327 10.874852 32 H 4.832755 4.221058 4.846768 5.693994 5.970477 33 H 3.238880 3.841735 6.110487 4.618064 3.884570 34 H 2.644493 4.519782 5.146229 5.958058 4.136263 35 H 6.343522 4.880737 5.735016 4.918799 6.513620 36 H 6.019830 5.791750 4.337325 6.413452 6.495760 37 H 6.910561 4.656936 5.955572 5.393419 7.551920 38 H 3.704533 5.656332 5.087186 5.589048 3.184292 39 H 4.595403 7.261742 3.369127 7.389947 4.182208 40 H 4.722686 8.516348 2.161401 9.973851 6.027000 41 H 5.583611 9.420756 2.144272 9.812072 5.308404 42 H 1.080324 6.936066 4.875502 8.214214 3.150689 43 H 7.627233 1.079887 9.814686 2.942652 8.520806 44 H 3.135597 8.553209 5.900959 8.606018 1.080414 45 H 9.184830 2.744477 11.344374 2.162215 9.659729 46 H 7.222662 4.025592 8.807576 2.146609 6.914236 47 H 10.899895 5.074693 13.184828 3.404348 11.001013 48 H 9.327736 5.884769 11.093448 3.405004 8.708055 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527959 8.391102 33 H 5.758136 4.829162 6.832892 6.067817 6.966344 34 H 7.024206 6.363405 8.231540 7.673537 8.518250 35 H 6.212569 4.762649 7.163985 5.943226 7.049109 36 H 7.669863 6.423359 8.738994 7.662064 8.736749 37 H 6.492391 5.654788 7.606872 6.901410 7.786413 38 H 6.948538 5.178341 7.790320 6.254774 7.490007 39 H 8.782989 6.971434 9.664034 8.044326 9.336832 40 H 11.151139 10.207644 12.381897 11.535497 12.558989 41 H 11.193817 9.449403 12.122711 10.524677 11.819562 42 H 9.271592 8.449181 10.384313 9.654651 10.558986 43 H 2.929380 4.299326 4.257792 5.300010 5.282798 44 H 9.813082 8.162644 10.524924 8.998912 10.153789 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280762 3.311168 0.000000 34 H 9.882574 2.593377 1.778220 0.000000 35 H 8.298453 3.058451 4.284253 4.731334 0.000000 36 H 10.024464 2.492503 4.744048 4.530423 1.775870 37 H 9.105304 2.474290 4.898212 4.856637 1.774414 38 H 8.657062 4.034873 2.572958 3.479162 3.481824 39 H 10.487244 4.307464 4.508506 4.617105 3.520602 40 H 13.918434 4.511658 6.141411 4.677973 6.461240 41 H 12.964919 5.797725 6.571340 6.157238 5.546254 42 H 11.839263 4.756536 3.631925 2.540548 6.742443 43 H 6.622695 5.156362 4.672047 5.294014 5.938841 44 H 11.139279 6.907507 4.774858 5.187931 7.120442 45 H 4.583611 6.828084 6.012619 7.076997 6.644774 46 H 4.597285 5.590126 4.284239 5.828457 3.961211 47 H 2.675854 8.947500 7.747382 9.089509 8.164018 48 H 2.675816 8.060177 6.518631 8.176606 6.188579 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815872 0.000000 39 H 3.153419 4.692140 2.393192 0.000000 40 H 4.969726 6.178757 6.022911 4.948357 0.000000 41 H 4.520722 6.287310 4.733353 2.493877 4.298097 42 H 6.245874 7.042959 4.521950 5.253646 4.319439 43 H 6.830309 5.623531 6.644817 8.319557 9.356133 44 H 7.183503 8.308043 3.708117 4.556731 6.825964 45 H 7.949673 6.654983 7.500382 9.294676 11.201847 46 H 5.632041 5.100524 4.219821 5.944616 9.440900 47 H 9.706855 8.492759 8.836557 10.724854 13.291611 48 H 7.932570 7.349191 6.310240 8.009608 11.864298 41 42 43 44 45 41 H 0.000000 42 H 6.041442 0.000000 43 H 10.463958 7.607144 0.000000 44 H 5.538938 4.166622 9.360798 0.000000 45 H 11.637312 9.365316 2.295172 10.335199 0.000000 46 H 8.426308 7.828626 4.766027 7.323559 4.294959 47 H 13.175712 11.237839 4.714514 11.497740 2.454781 48 H 10.460255 10.015602 6.315940 8.905177 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8977020517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555861984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1636 760. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1296 819. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000003482 -0.000002305 2 9 0.000000391 -0.000002315 -0.000000350 3 9 -0.000000363 0.000002000 0.000000446 4 8 -0.000000273 0.000001695 0.000000627 5 7 0.000000146 -0.000000930 0.000003402 6 7 -0.000000120 -0.000000498 -0.000001584 7 7 0.000000124 0.000000667 0.000004193 8 7 0.000000247 -0.000000845 0.000005703 9 7 -0.000000287 0.000001901 -0.000000635 10 6 -0.000000050 0.000000174 0.000000169 11 6 0.000000037 -0.000000410 -0.000001730 12 6 0.000000284 -0.000001354 0.000001498 13 6 -0.000000140 0.000000674 0.000000292 14 6 -0.000000273 0.000001182 -0.000003086 15 6 0.000000340 -0.000001171 -0.000001987 16 6 0.000000119 -0.000000536 -0.000000150 17 6 -0.000000413 0.000002447 0.000000622 18 6 0.000000121 -0.000001540 -0.000001881 19 6 0.000000030 -0.000000201 0.000000031 20 6 -0.000000481 0.000002916 0.000000669 21 6 0.000000341 -0.000001698 0.000004148 22 6 0.000000525 -0.000003277 -0.000002072 23 6 -0.000000246 0.000001582 0.000000453 24 6 0.000000144 -0.000000791 -0.000001556 25 6 -0.000000021 0.000000681 0.000005642 26 6 0.000000405 -0.000001727 -0.000001980 27 6 -0.000000155 0.000000924 -0.000000975 28 6 0.000000153 -0.000000998 -0.000001944 29 6 -0.000000138 0.000001548 -0.000000512 30 6 -0.000000073 0.000000619 -0.000001087 31 6 -0.000000514 0.000001304 -0.000000656 32 1 0.000000205 -0.000001403 -0.000002190 33 1 0.000000292 -0.000001489 0.000001635 34 1 0.000000474 -0.000002575 0.000001090 35 1 -0.000000449 0.000002186 -0.000002739 36 1 -0.000000375 0.000001752 -0.000003069 37 1 -0.000000217 0.000000707 -0.000004477 38 1 -0.000000267 0.000001809 0.000001933 39 1 -0.000000587 0.000003436 0.000000814 40 1 0.000000208 -0.000001192 -0.000000184 41 1 -0.000000729 0.000004263 0.000000958 42 1 0.000000579 -0.000002884 0.000003750 43 1 0.000000744 -0.000004397 -0.000002328 44 1 -0.000000128 0.000001647 0.000006640 45 1 0.000000466 -0.000003080 -0.000002619 46 1 -0.000000319 0.000001634 -0.000000459 47 1 0.000000239 -0.000001845 -0.000002166 48 1 -0.000000536 0.000002891 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006640 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000085 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 93 DE= -1.91D-11 DEPred=-4.65D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00230 0.00306 0.00420 0.00490 0.00636 Eigenvalues --- 0.00718 0.00912 0.01249 0.01477 0.01618 Eigenvalues --- 0.01712 0.01868 0.01976 0.02097 0.02103 Eigenvalues --- 0.02147 0.02162 0.02166 0.02195 0.02210 Eigenvalues --- 0.02213 0.02215 0.02242 0.02251 0.02272 Eigenvalues --- 0.02276 0.02288 0.02308 0.02330 0.02473 Eigenvalues --- 0.02519 0.02691 0.02943 0.03596 0.03893 Eigenvalues --- 0.04982 0.05209 0.05297 0.05565 0.05615 Eigenvalues --- 0.05698 0.05992 0.06521 0.06567 0.07087 Eigenvalues --- 0.07549 0.08307 0.08607 0.09319 0.12364 Eigenvalues --- 0.14556 0.15310 0.15412 0.15869 0.15975 Eigenvalues --- 0.15996 0.16000 0.16004 0.16006 0.16009 Eigenvalues --- 0.16041 0.16091 0.16183 0.16470 0.16916 Eigenvalues --- 0.17606 0.19460 0.21222 0.21943 0.22126 Eigenvalues --- 0.22806 0.22930 0.23290 0.23909 0.24101 Eigenvalues --- 0.24202 0.24711 0.24815 0.24993 0.25172 Eigenvalues --- 0.25587 0.25857 0.26058 0.26572 0.27271 Eigenvalues --- 0.28320 0.28974 0.29773 0.30923 0.32123 Eigenvalues --- 0.32614 0.32840 0.33814 0.34514 0.34522 Eigenvalues --- 0.34579 0.34684 0.34826 0.35015 0.35087 Eigenvalues --- 0.35469 0.35490 0.35541 0.35592 0.35635 Eigenvalues --- 0.35728 0.35872 0.36043 0.36106 0.36310 Eigenvalues --- 0.36437 0.40219 0.41673 0.41967 0.42601 Eigenvalues --- 0.43060 0.43613 0.44178 0.45956 0.46477 Eigenvalues --- 0.46624 0.46836 0.47601 0.47778 0.47917 Eigenvalues --- 0.48047 0.49120 0.49340 0.50037 0.52306 Eigenvalues --- 0.52617 0.53558 0.55247 0.56454 0.61485 Eigenvalues --- 0.64609 0.65425 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.92507963D-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= 2.29960652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 -0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 0.00000 0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 0.00000 0.00000 0.00000 0.00000 1.35556 D8 3.03746 0.00000 0.00000 -0.00001 -0.00001 3.03745 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02788 -0.00000 0.00000 -0.00001 -0.00001 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3.13382 -0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.449842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700846 2.596257 2 9 0 -3.549685 -1.000775 1.766255 3 9 0 -6.991777 -0.957090 -1.399333 4 8 0 -0.814819 0.236806 -1.265366 5 7 0 -2.119603 2.019193 0.700808 6 7 0 1.555884 -1.052524 0.249817 7 7 0 -1.849200 2.725851 -0.421423 8 7 0 -3.659212 3.572156 0.623388 9 7 0 8.633523 0.989599 -1.670712 10 6 0 -1.514226 -0.222233 -0.134393 11 6 0 -0.878654 -1.580643 0.289017 12 6 0 -1.367574 0.817613 1.004298 13 6 0 -2.998773 -0.433032 -0.467703 14 6 0 -0.818990 -2.561763 -0.886270 15 6 0 0.489611 -1.408104 0.897901 16 6 0 -3.943032 -0.806608 0.487165 17 6 0 -3.470906 -0.247065 -1.766976 18 6 0 2.659178 -0.984082 1.074750 19 6 0 -5.286093 -0.989013 0.207865 20 6 0 -4.810033 -0.419431 -2.100350 21 6 0 -3.204279 2.529769 1.300503 22 6 0 2.417780 -1.300047 2.383193 23 6 0 -5.695319 -0.787505 -1.100884 24 6 0 3.954262 -0.573954 0.498313 25 6 0 -2.799567 3.644637 -0.421977 26 6 0 5.152426 -0.726608 1.207270 27 6 0 3.990794 -0.017093 -0.785970 28 6 0 6.357912 -0.324096 0.655499 29 6 0 5.190871 0.386920 -1.349334 30 6 0 6.380045 0.235775 -0.627394 31 6 0 7.626284 0.652384 -1.204495 32 1 0 -1.530045 -1.997424 1.061947 33 1 0 -0.313480 1.081799 1.108094 34 1 0 -1.735792 0.429432 1.952789 35 1 0 -0.160510 -2.178873 -1.666711 36 1 0 -1.815196 -2.714672 -1.308034 37 1 0 -0.436343 -3.526918 -0.546338 38 1 0 -1.012989 1.183552 -1.365859 39 1 0 -2.758164 0.034160 -2.532317 40 1 0 -5.982969 -1.275886 0.984876 41 1 0 -5.163904 -0.272632 -3.113447 42 1 0 -3.613710 2.120662 2.212698 43 1 0 3.102710 -1.306845 3.218046 44 1 0 -2.867105 4.390588 -1.200623 45 1 0 5.152882 -1.174115 2.194867 46 1 0 3.064557 0.097153 -1.336345 47 1 0 7.280871 -0.447089 1.210468 48 1 0 5.210572 0.819731 -2.343056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447647 0.000000 3 F 8.755594 4.676628 0.000000 4 O 4.599713 4.266360 6.292705 0.000000 5 N 5.073759 3.507210 6.083332 2.957229 0.000000 6 N 2.560109 5.326265 8.705820 3.094897 4.811241 7 N 5.960507 4.643849 6.400505 2.824452 1.353472 8 N 7.159338 4.714853 5.975906 4.773104 2.188169 9 N 9.347974 12.814246 15.748436 9.486947 11.059561 10 C 3.851007 2.891658 5.669537 1.406764 2.467394 11 C 2.834448 3.106909 6.372567 2.392343 3.829927 12 C 3.663053 2.940871 6.368568 2.407124 1.449637 13 C 5.014881 2.369896 4.133600 2.419629 2.855130 14 C 3.920852 4.114519 6.398555 2.824132 5.019519 15 C 1.745011 4.151610 7.839123 3.014463 4.311984 16 C 5.234337 1.352219 3.588364 3.734407 3.369820 17 C 6.251439 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247275 9.963069 4.362954 5.656522 19 C 6.542728 2.333202 2.343813 4.864703 4.395334 20 C 7.400211 4.108172 2.353828 4.133955 4.586043 21 C 5.943016 3.577845 5.813126 4.189378 1.340465 22 C 1.715535 6.006730 10.147160 5.111125 5.868186 23 C 7.497859 3.587439 1.341131 4.989543 4.889723 24 C 3.981577 7.622274 11.115917 5.148983 6.607363 25 C 7.097785 5.189498 6.301249 4.032845 2.089274 26 C 4.705541 8.724354 12.422928 6.530705 7.789629 27 C 4.968970 8.021241 11.039776 4.836135 6.610138 28 C 6.079533 9.992605 13.521730 7.446637 8.795528 29 C 6.287217 9.382426 12.256662 6.008153 7.765979 30 C 6.759387 10.288739 13.447097 7.223093 8.785711 31 C 8.190409 11.681634 14.707687 8.451546 10.024004 32 H 2.775227 2.359726 6.080354 3.304500 4.075685 33 H 3.334274 3.904269 7.419158 2.568787 2.075251 34 H 3.346344 2.317432 6.386277 3.352882 2.059638 35 H 4.388051 4.965852 6.944815 2.534700 5.202591 36 H 4.787526 3.923921 5.467579 3.116697 5.151465 37 H 3.827504 4.628432 7.092624 3.850437 5.928582 38 H 5.212832 4.584348 6.350541 0.972470 2.488776 39 H 6.458624 4.491695 4.493296 2.328695 3.847234 40 H 6.949131 2.570431 2.608404 5.836232 5.085650 41 H 8.353039 5.191087 2.597651 4.752838 5.391546 42 H 5.823229 3.153852 5.825002 4.845578 2.128018 43 H 2.452408 6.815844 11.105907 6.150681 6.683679 44 H 8.043775 6.191533 6.756483 4.633570 3.130130 45 H 4.439173 8.714840 12.667206 7.041120 8.081984 46 H 4.898322 7.387812 10.111639 3.882538 5.892346 47 H 6.780115 10.858932 14.518252 8.493389 9.731968 48 H 7.108278 9.845953 12.367094 6.148704 8.027159 6 7 8 9 10 6 N 0.000000 7 N 5.130427 0.000000 8 N 6.980290 2.254774 0.000000 9 N 7.612600 10.698728 12.768861 0.000000 10 C 3.203525 2.980905 4.424091 10.334680 0.000000 11 C 2.491470 4.471306 5.864695 10.046303 1.558367 12 C 3.551515 2.430230 3.603360 10.354091 1.549000 13 C 4.652258 3.361875 4.203355 11.780552 1.536038 14 C 3.034555 5.407058 6.926102 10.128056 2.553835 15 C 1.297454 4.929527 6.487764 8.869614 2.547014 16 C 5.509527 4.205703 4.390066 12.886138 2.574283 17 C 5.475841 3.643992 4.509518 12.167819 2.548439 18 C 1.379296 6.027239 7.802889 6.864822 4.411320 19 C 6.842400 5.099849 4.860419 14.184487 3.864204 20 C 6.815350 4.634451 4.967485 13.524022 3.842684 21 C 6.049456 2.199937 1.323639 12.301781 3.533939 22 C 2.314179 6.502372 7.985305 7.766086 4.791721 23 C 7.380689 5.253377 5.111310 14.449862 4.328415 24 C 2.458250 6.739050 8.670112 5.389328 5.516192 25 C 6.440852 1.321879 1.355371 11.803563 4.085032 26 C 3.736047 7.974640 9.821672 4.831790 6.818995 27 C 2.841436 6.462366 8.566889 4.832301 5.547240 28 C 4.873875 8.821486 10.748236 3.509339 7.912323 29 C 4.224028 7.476244 9.610480 3.509752 6.841453 30 C 5.069689 8.600196 10.652820 2.595174 7.922899 31 C 6.470818 9.731251 11.799518 1.160002 9.244403 32 H 3.327965 4.961006 5.978788 10.940194 2.140744 33 H 2.964202 2.720435 4.198897 9.369052 2.164732 34 H 3.991421 3.305040 3.917086 10.998466 2.197746 35 H 2.808514 5.334673 7.110542 9.347419 2.830015 36 H 4.068638 5.512398 6.830446 11.091839 2.771330 37 H 3.274975 6.411622 7.883653 10.194392 3.500353 38 H 3.769556 1.992460 4.082282 9.653276 1.934936 39 H 5.247110 3.539391 4.825741 11.464107 2.713514 40 H 7.577896 5.922806 5.388324 15.027522 4.725740 41 H 7.554821 5.217773 5.568700 13.929957 4.711417 42 H 6.375477 3.227746 2.152861 12.897864 3.925026 43 H 3.356744 7.350495 8.732725 7.730687 5.807868 44 H 7.161988 2.101102 2.150413 12.002173 4.923946 45 H 4.091014 8.431125 10.131615 5.633757 7.126139 46 H 2.472602 5.647313 7.818264 5.649924 4.744675 47 H 5.836512 9.802490 11.669807 3.492126 8.900165 48 H 4.856447 7.560843 9.749292 3.492491 7.154494 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910930 3.075410 0.000000 15 C 1.507534 2.900736 3.870977 2.495322 0.000000 16 C 3.166829 3.088447 1.393901 3.837517 4.492085 17 C 3.567255 3.638338 1.394849 3.628516 4.912766 18 C 3.672808 4.412007 5.890265 4.293289 2.217677 19 C 4.447710 4.387823 2.448947 4.860626 5.831856 20 C 4.744811 4.797879 2.438521 4.689563 6.168728 21 C 4.829816 2.528380 3.456440 6.032850 5.414218 22 C 3.915454 4.551345 6.182100 4.770534 2.436309 23 C 5.075544 5.073220 2.792477 5.193518 6.529444 24 C 4.941083 5.523985 7.021234 5.352792 3.585984 25 C 5.612394 3.475187 4.082788 6.531283 6.171787 26 C 6.160072 6.703448 8.326690 6.588514 4.722498 27 C 5.226070 5.710858 7.009161 5.442373 4.126574 28 C 7.353986 7.817180 9.424489 7.674120 5.972503 29 C 6.587461 6.981281 8.277673 6.710260 5.511263 30 C 7.538428 7.938927 9.403990 7.727829 6.302862 31 C 8.919134 9.262589 10.705738 9.041828 7.719960 32 H 1.093360 2.820311 2.635207 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184325 2.624644 34 H 2.746493 1.088993 2.863171 4.224693 3.072743 35 H 2.167598 4.191685 3.541372 1.090545 2.755717 36 H 2.171107 4.245501 2.704236 1.092562 3.447521 37 H 2.163664 4.706018 4.018004 1.092473 2.726278 38 H 3.224505 2.424311 2.713552 3.780876 3.754876 39 H 3.755006 3.880100 2.130443 3.634375 4.939085 40 H 5.160536 5.068036 3.424298 5.641042 6.474515 41 H 5.625924 5.705836 3.422496 5.392468 7.024417 42 H 4.988060 2.864139 3.752873 6.272094 5.569392 43 H 4.950296 5.421941 7.181670 5.813773 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021123 45 H 6.338530 6.921039 8.607436 6.861649 4.845923 46 H 4.583199 5.063739 6.148138 4.728038 3.726660 47 H 8.289262 8.742859 10.415735 8.629942 6.866037 48 H 7.054664 7.380840 8.513501 7.064867 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630682 6.796803 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135675 2.424647 0.000000 21 C 3.512646 4.146243 6.839463 4.231978 4.779334 22 C 6.655699 7.280748 1.367527 8.011145 8.550960 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900728 7.769910 1.475711 9.254231 9.142745 25 C 4.684830 4.171938 7.311848 5.296247 4.834828 26 C 9.124270 9.134438 2.510007 10.489535 10.501681 27 C 8.074021 7.529424 2.484058 9.380457 8.907527 28 C 10.313613 10.123240 3.780474 11.671561 11.503338 29 C 9.392840 8.694984 3.763681 10.681051 10.061427 30 C 10.435264 9.928394 4.269683 11.759955 11.305607 31 C 11.783015 11.147781 5.704833 13.092686 12.514525 32 H 2.751531 3.851429 4.310060 3.981739 4.821671 33 H 4.138271 4.472275 3.620176 5.461278 5.724229 34 H 2.923655 4.159918 4.699441 4.202545 5.157467 35 H 4.563964 3.834144 4.110204 5.585822 4.990165 36 H 3.375076 3.006840 5.356550 4.162088 3.855509 37 H 4.556872 4.632058 4.321596 5.525383 5.585749 38 H 3.997448 2.872093 4.913249 5.045400 4.186475 39 H 3.350832 1.082975 6.587514 3.865994 2.145346 40 H 2.151577 3.865440 8.647540 1.082441 3.409973 41 H 3.839279 2.163303 8.902121 3.399889 1.083115 42 H 3.413916 4.632961 7.091085 4.060333 5.146420 43 H 7.573007 8.317813 2.212378 8.918196 9.575194 44 H 5.569299 4.710962 8.037674 6.064277 5.265051 45 H 9.262125 9.535478 2.740316 10.628012 10.875574 46 H 7.297142 6.558674 2.673346 8.561407 7.928413 47 H 11.252930 11.158221 4.654764 12.618537 12.536038 48 H 9.718210 8.765728 4.630848 10.952567 10.099850 21 22 23 24 25 21 C 0.000000 22 C 6.888197 0.000000 23 C 4.793354 8.844425 0.000000 24 C 7.843553 2.537865 9.783529 0.000000 25 C 2.091330 7.716190 5.337619 8.016086 0.000000 26 C 8.969237 3.031487 11.090755 1.400543 9.219350 27 C 7.912583 3.763501 9.721805 1.400290 7.723326 28 C 9.999804 4.411581 12.189339 2.421708 10.038487 29 C 9.060464 4.946479 10.952175 2.422041 8.678699 30 C 10.041836 5.207872 12.127889 2.794155 9.794274 31 C 11.273894 6.619064 13.399594 4.229327 10.874938 32 H 4.832748 4.221060 4.846777 5.693994 5.970475 33 H 3.238883 3.841725 6.110488 4.618113 3.884570 34 H 2.644494 4.519791 5.146232 5.958104 4.136263 35 H 6.343517 4.880741 5.734996 4.918784 6.513620 36 H 6.019816 5.791753 4.337308 6.413439 6.495760 37 H 6.910554 4.656943 5.955563 5.393394 7.551920 38 H 3.704530 5.656308 5.087189 5.589055 3.184292 39 H 4.595388 7.261731 3.369126 7.389938 4.182199 40 H 4.722684 8.516364 2.161401 9.973866 6.027009 41 H 5.583595 9.420751 2.144272 9.812061 5.308398 42 H 1.080324 6.936079 4.875485 8.214272 3.150689 43 H 7.627233 1.079887 9.814692 2.942655 8.520787 44 H 3.135597 8.553190 5.900965 8.606050 1.080414 45 H 9.184813 2.744469 11.344378 2.162216 9.659694 46 H 7.222804 4.025599 8.807581 2.146609 6.914380 47 H 10.899916 5.074690 13.184830 3.404349 11.001014 48 H 9.327888 5.884776 11.093451 3.405005 8.708212 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803786 6.149485 8.073729 7.527954 8.391101 33 H 5.758151 4.829267 6.832924 6.067923 6.966416 34 H 7.024228 6.363488 8.231574 7.673624 8.518314 35 H 6.212578 4.762596 7.163985 5.943173 7.049082 36 H 7.669870 6.423317 8.738993 7.662020 8.736726 37 H 6.492397 5.654718 7.606864 6.901339 7.786371 38 H 6.948528 5.178384 7.790319 6.254820 7.490031 39 H 8.782978 6.971427 9.664024 8.044318 9.336822 40 H 11.151152 10.207664 12.381912 11.535518 12.559007 41 H 11.193808 9.449388 12.122699 10.524660 11.819547 42 H 9.271622 8.449289 10.384361 9.654770 10.559075 43 H 2.929374 4.299337 4.257791 5.300021 5.282804 44 H 9.813079 8.162743 10.524940 8.999025 10.153859 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280840 3.311159 0.000000 34 H 9.882643 2.593369 1.778220 0.000000 35 H 8.298423 3.058451 4.284265 4.731337 0.000000 36 H 10.024437 2.492502 4.744051 4.530416 1.775870 37 H 9.105256 2.474291 4.898215 4.856636 1.774414 38 H 8.657090 4.034872 2.572957 3.479162 3.481829 39 H 10.487233 4.307475 4.508505 4.617105 3.520596 40 H 13.918453 4.511662 6.141414 4.677978 6.461218 41 H 12.964901 5.797737 6.571339 6.157239 5.546238 42 H 11.839363 4.756524 3.631929 2.540549 6.742433 43 H 6.622701 5.156363 4.672031 5.294019 5.938846 44 H 11.139362 6.907507 4.774856 5.187931 7.120443 45 H 4.583609 6.828094 6.012598 7.076991 6.644807 46 H 4.597284 5.590118 4.284383 5.828565 3.961123 47 H 2.675855 8.947505 7.747396 9.089530 8.164030 48 H 2.675816 8.060169 6.518763 8.176711 6.188505 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980330 4.815876 0.000000 39 H 3.153433 4.692147 2.393190 0.000000 40 H 4.969696 6.178740 6.022914 4.948357 0.000000 41 H 4.520721 6.287309 4.733353 2.493876 4.298097 42 H 6.245852 7.042947 4.521946 5.253628 4.319430 43 H 6.830313 5.623541 6.644790 8.319544 9.356152 44 H 7.183507 8.308044 3.708117 4.556725 6.825976 45 H 7.949701 6.655022 7.500355 9.294667 11.201858 46 H 5.631976 5.100422 4.219895 5.944611 9.440923 47 H 9.706865 8.492768 8.836547 10.724843 13.291624 48 H 7.932509 7.349096 6.310308 8.009600 11.864321 41 42 43 44 45 41 H 0.000000 42 H 6.041421 0.000000 43 H 10.463952 7.607156 0.000000 44 H 5.538935 4.166622 9.360772 0.000000 45 H 11.637308 9.365309 2.295152 10.335156 0.000000 46 H 8.426292 7.828764 4.766041 7.323702 4.294960 47 H 13.175701 11.237869 4.714508 11.497734 2.454780 48 H 10.460235 10.015751 6.315954 8.905338 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966048146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544889644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.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. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000003418 -0.000002420 2 9 0.000000370 -0.000002261 -0.000000342 3 9 -0.000000431 0.000002032 0.000000452 4 8 -0.000000342 0.000001750 0.000000604 5 7 -0.000000043 -0.000000891 0.000003254 6 7 0.000000079 -0.000000446 -0.000001428 7 7 -0.000000029 0.000000498 0.000003965 8 7 0.000000447 -0.000000913 0.000005590 9 7 -0.000000604 0.000001885 -0.000000477 10 6 -0.000000030 0.000000063 0.000000325 11 6 0.000000039 -0.000000265 -0.000001822 12 6 0.000000356 -0.000001355 0.000001361 13 6 -0.000000132 0.000000722 0.000000147 14 6 -0.000000271 0.000001119 -0.000003156 15 6 0.000000204 -0.000001305 -0.000001841 16 6 0.000000276 -0.000000547 0.000000116 17 6 -0.000000423 0.000002513 0.000000594 18 6 0.000000287 -0.000001419 -0.000001771 19 6 -0.000000209 -0.000000144 -0.000000161 20 6 -0.000000526 0.000002855 0.000000700 21 6 0.000000496 -0.000001660 0.000004350 22 6 0.000000643 -0.000003352 -0.000002256 23 6 -0.000000069 0.000001581 0.000000536 24 6 0.000000133 -0.000000875 -0.000001594 25 6 0.000000018 0.000000684 0.000005793 26 6 0.000000186 -0.000001727 -0.000002215 27 6 -0.000000211 0.000000906 -0.000000750 28 6 -0.000000041 -0.000001145 -0.000001759 29 6 -0.000000346 0.000001546 -0.000000476 30 6 -0.000000216 0.000000623 -0.000001041 31 6 0.000000256 0.000001487 -0.000001025 32 1 0.000000221 -0.000001452 -0.000002118 33 1 0.000000331 -0.000001480 0.000001657 34 1 0.000000398 -0.000002597 0.000001106 35 1 -0.000000455 0.000002185 -0.000002700 36 1 -0.000000396 0.000001731 -0.000003084 37 1 -0.000000200 0.000000685 -0.000004498 38 1 -0.000000241 0.000001864 0.000001922 39 1 -0.000000562 0.000003390 0.000000800 40 1 0.000000250 -0.000001171 -0.000000162 41 1 -0.000000725 0.000004247 0.000000989 42 1 0.000000490 -0.000002843 0.000003824 43 1 0.000000741 -0.000004383 -0.000002366 44 1 -0.000000167 0.000001634 0.000006620 45 1 0.000000484 -0.000003141 -0.000002570 46 1 -0.000000309 0.000001664 -0.000000468 47 1 0.000000331 -0.000001859 -0.000002173 48 1 -0.000000499 0.000002985 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001828 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 0.000000063 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= -1.50D-11 DEPred=-5.45D-11 R= 2.75D-01 Trust test= 2.75D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00192 0.00306 0.00364 0.00496 0.00571 Eigenvalues --- 0.00636 0.00917 0.01192 0.01479 0.01610 Eigenvalues --- 0.01719 0.01860 0.01964 0.02088 0.02101 Eigenvalues --- 0.02148 0.02162 0.02166 0.02196 0.02208 Eigenvalues --- 0.02212 0.02216 0.02241 0.02250 0.02271 Eigenvalues --- 0.02275 0.02287 0.02296 0.02330 0.02472 Eigenvalues --- 0.02518 0.02673 0.02900 0.03574 0.03897 Eigenvalues --- 0.04980 0.05183 0.05305 0.05582 0.05614 Eigenvalues --- 0.05692 0.06023 0.06519 0.06560 0.07022 Eigenvalues --- 0.07606 0.08377 0.08483 0.09325 0.12333 Eigenvalues --- 0.14708 0.14915 0.15459 0.15902 0.15959 Eigenvalues --- 0.15989 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16039 0.16087 0.16168 0.16435 0.16891 Eigenvalues --- 0.17598 0.19531 0.21181 0.21911 0.22150 Eigenvalues --- 0.22816 0.23169 0.23251 0.23905 0.24051 Eigenvalues --- 0.24187 0.24707 0.24843 0.25016 0.25229 Eigenvalues --- 0.25430 0.25878 0.26006 0.26577 0.27338 Eigenvalues --- 0.28321 0.28997 0.29835 0.30771 0.31987 Eigenvalues --- 0.32549 0.32806 0.33857 0.34517 0.34519 Eigenvalues --- 0.34582 0.34673 0.34739 0.34869 0.35126 Eigenvalues --- 0.35452 0.35491 0.35544 0.35600 0.35647 Eigenvalues --- 0.35744 0.35825 0.36045 0.36084 0.36265 Eigenvalues --- 0.36442 0.40398 0.41469 0.41914 0.42623 Eigenvalues --- 0.43127 0.43576 0.44108 0.45995 0.46106 Eigenvalues --- 0.46561 0.46812 0.47518 0.47796 0.47919 Eigenvalues --- 0.48002 0.49103 0.49802 0.50066 0.52135 Eigenvalues --- 0.52450 0.53550 0.55200 0.56431 0.61352 Eigenvalues --- 0.63994 0.65456 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.97679047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71819 0.28181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 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0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 0.00000 2.64439 R50 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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 0.000014 0.000004 NO Predicted change in Energy=-1.077479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700854 2.596256 2 9 0 -3.549681 -1.000772 1.766259 3 9 0 -6.991781 -0.957088 -1.399320 4 8 0 -0.814821 0.236797 -1.265373 5 7 0 -2.119598 2.019193 0.700796 6 7 0 1.555883 -1.052524 0.249818 7 7 0 -1.849195 2.725845 -0.421439 8 7 0 -3.659198 3.572164 0.623376 9 7 0 8.633519 0.989617 -1.670703 10 6 0 -1.514226 -0.222237 -0.134397 11 6 0 -0.878655 -1.580647 0.289017 12 6 0 -1.367571 0.817612 1.004290 13 6 0 -2.998774 -0.433035 -0.467703 14 6 0 -0.818992 -2.561770 -0.886268 15 6 0 0.489610 -1.408107 0.897900 16 6 0 -3.943031 -0.806607 0.487169 17 6 0 -3.470910 -0.247070 -1.766974 18 6 0 2.659177 -0.984085 1.074750 19 6 0 -5.286093 -0.989011 0.207874 20 6 0 -4.810039 -0.419434 -2.100344 21 6 0 -3.204269 2.529777 1.300494 22 6 0 2.417779 -1.300055 2.383193 23 6 0 -5.695322 -0.787505 -1.100875 24 6 0 3.954260 -0.573953 0.498315 25 6 0 -2.799557 3.644636 -0.421993 26 6 0 5.152426 -0.726627 1.207264 27 6 0 3.990789 -0.017069 -0.785958 28 6 0 6.357912 -0.324111 0.655494 29 6 0 5.190866 0.386949 -1.349320 30 6 0 6.380042 0.235784 -0.627388 31 6 0 7.626281 0.652398 -1.204487 32 1 0 -1.530046 -1.997426 1.061948 33 1 0 -0.313476 1.081797 1.108085 34 1 0 -1.735790 0.429435 1.952783 35 1 0 -0.160512 -2.178882 -1.666710 36 1 0 -1.815198 -2.714680 -1.308031 37 1 0 -0.436345 -3.526924 -0.546334 38 1 0 -1.012988 1.183543 -1.365867 39 1 0 -2.758170 0.034153 -2.532318 40 1 0 -5.982968 -1.275880 0.984887 41 1 0 -5.163912 -0.272637 -3.113440 42 1 0 -3.613699 2.120677 2.212691 43 1 0 3.102710 -1.306854 3.218046 44 1 0 -2.867094 4.390584 -1.200641 45 1 0 5.152885 -1.174154 2.194852 46 1 0 3.064550 0.097193 -1.336326 47 1 0 7.280873 -0.447120 1.210457 48 1 0 5.210564 0.819779 -2.343034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755592 4.676628 0.000000 4 O 4.599718 4.266360 6.292705 0.000000 5 N 5.073766 3.507212 6.083330 2.957228 0.000000 6 N 2.560109 5.326261 8.705821 3.094898 4.811235 7 N 5.960513 4.643850 6.400503 2.824449 1.353472 8 N 7.159344 4.714861 5.975913 4.773104 2.188169 9 N 9.347974 12.814239 15.748439 9.486947 11.059546 10 C 3.851010 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106908 6.372567 2.392343 3.829927 12 C 3.663059 2.940870 6.368566 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419629 2.855129 14 C 3.920849 4.114520 6.398558 2.824131 5.019518 15 C 1.745011 4.151607 7.839123 3.014466 4.311984 16 C 5.234335 1.352219 3.588365 3.734407 3.369820 17 C 6.251441 3.613587 3.610516 2.746005 3.612739 18 C 2.534319 6.247270 9.963069 4.362957 5.656519 19 C 6.542726 2.333202 2.343813 4.864703 4.395333 20 C 7.400211 4.108172 2.353828 4.133955 4.586040 21 C 5.943022 3.577852 5.813129 4.189378 1.340465 22 C 1.715535 6.006726 10.147160 5.111130 5.868190 23 C 7.497857 3.587439 1.341132 4.989543 4.889721 24 C 3.981577 7.622269 11.115917 5.148985 6.607356 25 C 7.097791 5.189503 6.301252 4.032844 2.089274 26 C 4.705541 8.724351 12.422929 6.530709 7.789632 27 C 4.968969 8.021232 11.039778 4.836132 6.610115 28 C 6.079533 9.992600 13.521731 7.446640 8.795527 29 C 6.287216 9.382417 12.256664 6.008150 7.765956 30 C 6.759387 10.288733 13.447099 7.223094 8.785699 31 C 8.190409 11.681627 14.707690 8.451546 10.023990 32 H 2.775225 2.359724 6.080353 3.304500 4.075687 33 H 3.334281 3.904268 7.419156 2.568788 2.075252 34 H 3.346351 2.317430 6.386272 3.352882 2.059637 35 H 4.388049 4.965852 6.944819 2.534699 5.202589 36 H 4.787524 3.923923 5.467584 3.116695 5.151465 37 H 3.827499 4.628433 7.092628 3.850436 5.928582 38 H 5.212837 4.584349 6.350543 0.972470 2.488773 39 H 6.458626 4.491695 4.493296 2.328694 3.847230 40 H 6.949127 2.570430 2.608405 5.836232 5.085650 41 H 8.353039 5.191087 2.597650 4.752838 5.391542 42 H 5.823235 3.153861 5.825006 4.845580 2.128019 43 H 2.452408 6.815840 11.105906 6.150687 6.683684 44 H 8.043781 6.191538 6.756487 4.633569 3.130130 45 H 4.439173 8.714838 12.667205 7.041126 8.081996 46 H 4.898320 7.387801 10.111640 3.882531 5.892311 47 H 6.780115 10.858929 14.518252 8.493394 9.731973 48 H 7.108276 9.845943 12.367097 6.148698 8.027127 6 7 8 9 10 6 N 0.000000 7 N 5.130421 0.000000 8 N 6.980283 2.254773 0.000000 9 N 7.612600 10.698713 12.768839 0.000000 10 C 3.203524 2.980904 4.424093 10.334677 0.000000 11 C 2.491470 4.471305 5.864697 10.046304 1.558366 12 C 3.551510 2.430230 3.603360 10.354081 1.549000 13 C 4.652258 3.361874 4.203359 11.780551 1.536038 14 C 3.034558 5.407056 6.926105 10.128063 2.553835 15 C 1.297454 4.929526 6.487763 8.869614 2.547015 16 C 5.509525 4.205703 4.390073 12.886134 2.574282 17 C 5.475843 3.643988 4.509520 12.167821 2.548439 18 C 1.379295 6.027237 7.802884 6.864822 4.411320 19 C 6.842399 5.099849 4.860426 14.184485 3.864204 20 C 6.815352 4.634447 4.967488 13.524026 3.842684 21 C 6.049450 2.199937 1.323639 12.301762 3.533941 22 C 2.314179 6.502377 7.985307 7.766086 4.791723 23 C 7.380689 5.253375 5.111316 14.449863 4.328415 24 C 2.458250 6.739043 8.670102 5.389329 5.516191 25 C 6.440846 1.321879 1.355371 11.803543 4.085033 26 C 3.736046 7.974643 9.821672 4.831790 6.818996 27 C 2.841438 6.462342 8.566861 4.832301 5.547235 28 C 4.873873 8.821487 10.748232 3.509340 7.912323 29 C 4.224030 7.476219 9.610450 3.509752 6.841447 30 C 5.069689 8.600184 10.652802 2.595174 7.922896 31 C 6.470819 9.731238 11.799498 1.160001 9.244400 32 H 3.327965 4.961006 5.978793 10.940195 2.140744 33 H 2.964195 2.720435 4.198895 9.369039 2.164732 34 H 3.991417 3.305040 3.917086 10.998456 2.197746 35 H 2.808518 5.334669 7.110543 9.347427 2.830015 36 H 4.068641 5.512396 6.830452 11.091846 2.771331 37 H 3.274979 6.411620 7.883657 10.194400 3.500354 38 H 3.769554 1.992456 4.082281 9.653271 1.934936 39 H 5.247113 3.539386 4.825741 11.464112 2.713514 40 H 7.577894 5.922806 5.388333 15.027519 4.725740 41 H 7.554825 5.217769 5.568703 13.929964 4.711417 42 H 6.375473 3.227746 2.152861 12.897845 3.925029 43 H 3.356744 7.350501 8.732727 7.730685 5.807870 44 H 7.161982 2.101102 2.150413 12.002152 4.923947 45 H 4.091011 8.431138 10.131627 5.633758 7.126142 46 H 2.472606 5.647275 7.818225 5.649925 4.744666 47 H 5.836511 9.802496 11.669810 3.492126 8.900166 48 H 4.856449 7.560808 9.749251 3.492491 7.154486 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075412 0.000000 15 C 1.507534 2.900736 3.870977 2.495322 0.000000 16 C 3.166829 3.088445 1.393901 3.837519 4.492083 17 C 3.567256 3.638336 1.394849 3.628519 4.912768 18 C 3.672808 4.412004 5.890265 4.293290 2.217677 19 C 4.447710 4.387822 2.448947 4.860629 5.831855 20 C 4.744812 4.797877 2.438521 4.689567 6.168730 21 C 4.829819 2.528380 3.456444 6.032854 5.414218 22 C 3.915454 4.551348 6.182101 4.770533 2.436309 23 C 5.075545 5.073218 2.792477 5.193522 6.529444 24 C 4.941083 5.523979 7.021234 5.352795 3.585984 25 C 5.612395 3.475188 4.082791 6.531283 6.171787 26 C 6.160070 6.703450 8.326690 6.588510 4.722497 27 C 5.226072 5.710841 7.009159 5.442385 4.126575 28 C 7.353984 7.817179 9.424490 7.674118 5.972501 29 C 6.587462 6.981264 8.277670 6.710272 5.511264 30 C 7.538428 7.938918 9.403989 7.727834 6.302862 31 C 8.919135 9.262579 10.705737 9.041834 7.719960 32 H 1.093361 2.820312 2.635206 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184324 2.624643 34 H 2.746494 1.088993 2.863168 4.224694 3.072743 35 H 2.167598 4.191683 3.541374 1.090545 2.755718 36 H 2.171107 4.245502 2.704239 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726278 38 H 3.224505 2.424310 2.713553 3.780876 3.754877 39 H 3.755007 3.880098 2.130443 3.634378 4.939087 40 H 5.160535 5.068034 3.424298 5.641044 6.474513 41 H 5.625925 5.705834 3.422496 5.392472 7.024419 42 H 4.988064 2.864141 3.752877 6.272100 5.569393 43 H 4.950297 5.421945 7.181671 5.813772 3.495943 44 H 6.467501 4.458298 4.880762 7.254570 7.021123 45 H 6.338526 6.921049 8.607438 6.861639 4.845920 46 H 4.583203 5.063712 6.148133 4.728058 3.726662 47 H 8.289260 8.742862 10.415736 8.629937 6.866035 48 H 7.054667 7.380816 8.513498 7.064884 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630679 6.796805 0.000000 19 C 1.383869 2.783054 7.992423 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512652 4.146244 6.839458 4.231983 4.779336 22 C 6.655697 7.280751 1.367527 8.011143 8.550962 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900725 7.769913 1.475711 9.254229 9.142748 25 C 4.684834 4.171938 7.311845 5.296251 4.834829 26 C 9.124269 9.134441 2.510007 10.489534 10.501683 27 C 8.074016 7.529426 2.484058 9.380454 8.907529 28 C 10.313611 10.123242 3.780473 11.671560 11.503341 29 C 9.392835 8.694986 3.763681 10.681048 10.061431 30 C 10.435261 9.928397 4.269683 11.759953 11.305610 31 C 11.783012 11.147784 5.704833 13.092684 12.514529 32 H 2.751530 3.851429 4.310060 3.981737 4.821670 33 H 4.138269 4.472275 3.620172 5.461277 5.724228 34 H 2.923651 4.159915 4.699438 4.202541 5.157463 35 H 4.563966 3.834147 4.110206 5.585825 4.990169 36 H 3.375080 3.006844 5.356551 4.162092 3.855513 37 H 4.556874 4.632061 4.321598 5.525386 5.585753 38 H 3.997449 2.872094 4.913250 5.045402 4.186477 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647536 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413924 4.632964 7.091081 4.060339 5.146423 43 H 7.573005 8.317815 2.212378 8.918194 9.575196 44 H 5.569303 4.710962 8.037671 6.064282 5.265053 45 H 9.262125 9.535481 2.740316 10.628011 10.875576 46 H 7.297135 6.558675 2.673346 8.561403 7.928416 47 H 11.252929 11.158224 4.654763 12.618536 12.536041 48 H 9.718204 8.765729 4.630848 10.952564 10.099853 21 22 23 24 25 21 C 0.000000 22 C 6.888199 0.000000 23 C 4.793358 8.844424 0.000000 24 C 7.843543 2.537865 9.783529 0.000000 25 C 2.091330 7.716193 5.337622 8.016078 0.000000 26 C 8.969237 3.031488 11.090755 1.400543 9.219352 27 C 7.912557 3.763499 9.721805 1.400290 7.723299 28 C 9.999800 4.411582 12.189340 2.421708 10.038484 29 C 9.060437 4.946477 10.952176 2.422041 8.678670 30 C 10.041820 5.207872 12.127890 2.794155 9.794258 31 C 11.273876 6.619064 13.399595 4.229328 10.874919 32 H 4.832752 4.221059 4.846776 5.693994 5.970477 33 H 3.238881 3.841728 6.110487 4.618106 3.884569 34 H 2.644493 4.519793 5.146227 5.958098 4.136263 35 H 6.343518 4.880741 5.734999 4.918788 6.513619 36 H 6.019822 5.791752 4.337312 6.413442 6.495762 37 H 6.910558 4.656941 5.955566 5.393398 7.551921 38 H 3.704530 5.656313 5.087190 5.589054 3.184290 39 H 4.595388 7.261735 3.369126 7.389942 4.182197 40 H 4.722690 8.516360 2.161401 9.973863 6.027014 41 H 5.583596 9.420754 2.144272 9.812065 5.308398 42 H 1.080324 6.936080 4.875489 8.214263 3.150689 43 H 7.627236 1.079887 9.814691 2.942654 8.520791 44 H 3.135597 8.553194 5.900969 8.606042 1.080414 45 H 9.184824 2.744472 11.344377 2.162216 9.659707 46 H 7.222768 4.025597 8.807581 2.146609 6.914340 47 H 10.899918 5.074691 13.184830 3.404348 11.001019 48 H 9.327851 5.884774 11.093452 3.405004 8.708172 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803784 6.149487 8.073727 7.527955 8.391101 33 H 5.758153 4.829245 6.832923 6.067902 6.966405 34 H 7.024230 6.363472 8.231574 7.673608 8.518305 35 H 6.212575 4.762611 7.163983 5.943187 7.049089 36 H 7.669867 6.423329 8.738992 7.662032 8.736731 37 H 6.492391 5.654734 7.606861 6.901354 7.786378 38 H 6.948531 5.178373 7.790320 6.254809 7.490026 39 H 8.782983 6.971430 9.664028 8.044322 9.336826 40 H 11.151149 10.207660 12.381909 11.535514 12.559004 41 H 11.193812 9.449394 12.122704 10.524666 11.819553 42 H 9.271622 8.449266 10.384357 9.654745 10.559059 43 H 2.929376 4.299334 4.257792 5.300018 5.282802 44 H 9.813081 8.162716 10.524939 8.998996 10.153842 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280828 3.311160 0.000000 34 H 9.882633 2.593371 1.778220 0.000000 35 H 8.298430 3.058451 4.284263 4.731337 0.000000 36 H 10.024443 2.492502 4.744051 4.530417 1.775870 37 H 9.105264 2.474291 4.898215 4.856637 1.774414 38 H 8.657085 4.034873 2.572957 3.479161 3.481828 39 H 10.487238 4.307475 4.508504 4.617102 3.520600 40 H 13.918450 4.511660 6.141413 4.677974 6.461220 41 H 12.964907 5.797736 6.571339 6.157235 5.546243 42 H 11.839345 4.756531 3.631927 2.540549 6.742437 43 H 6.622700 5.156362 4.672036 5.294023 5.938846 44 H 11.139343 6.907509 4.774856 5.187931 7.120442 45 H 4.583610 6.828090 6.012610 7.077001 6.644797 46 H 4.597284 5.590121 4.284349 5.828541 3.961148 47 H 2.675855 8.947502 7.747400 9.089533 8.164025 48 H 2.675816 8.060172 6.518734 8.176689 6.188525 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980330 4.815875 0.000000 39 H 3.153435 4.692150 2.393191 0.000000 40 H 4.969700 6.178742 6.022915 4.948357 0.000000 41 H 4.520726 6.287313 4.733354 2.493877 4.298097 42 H 6.245860 7.042953 4.521946 5.253629 4.319437 43 H 6.830312 5.623538 6.644795 8.319548 9.356147 44 H 7.183509 8.308044 3.708116 4.556723 6.825982 45 H 7.949691 6.655007 7.500362 9.294671 11.201855 46 H 5.631995 5.100449 4.219875 5.944614 9.440918 47 H 9.706859 8.492760 8.836551 10.724848 13.291621 48 H 7.932526 7.349119 6.310292 8.009604 11.864316 41 42 43 44 45 41 H 0.000000 42 H 6.041423 0.000000 43 H 10.463955 7.607158 0.000000 44 H 5.538935 4.166622 9.360777 0.000000 45 H 11.637310 9.365320 2.295158 10.335170 0.000000 46 H 8.426298 7.828730 4.766036 7.323662 4.294960 47 H 13.175705 11.237871 4.714510 11.497739 2.454780 48 H 10.460242 10.015717 6.315950 8.905295 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627137 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966782732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8545624348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3447 3026. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000003495 -0.000002344 2 9 0.000000382 -0.000002267 -0.000000391 3 9 -0.000000322 0.000002034 0.000000499 4 8 -0.000000281 0.000001663 0.000000632 5 7 0.000000219 -0.000000914 0.000003261 6 7 0.000000169 -0.000000436 -0.000001720 7 7 0.000000008 0.000000627 0.000004181 8 7 0.000000289 -0.000000780 0.000005727 9 7 -0.000000317 0.000001961 -0.000000599 10 6 -0.000000011 0.000000183 0.000000162 11 6 0.000000003 -0.000000379 -0.000001837 12 6 0.000000285 -0.000001314 0.000001555 13 6 -0.000000109 0.000000694 0.000000168 14 6 -0.000000273 0.000001157 -0.000003114 15 6 0.000000022 -0.000001250 -0.000001757 16 6 0.000000078 -0.000000592 0.000000050 17 6 -0.000000380 0.000002416 0.000000627 18 6 0.000000299 -0.000001519 -0.000001702 19 6 0.000000053 -0.000000155 0.000000061 20 6 -0.000000511 0.000002883 0.000000699 21 6 0.000000375 -0.000001656 0.000004270 22 6 0.000000526 -0.000003259 -0.000002221 23 6 -0.000000311 0.000001590 0.000000339 24 6 0.000000086 -0.000000822 -0.000001573 25 6 -0.000000011 0.000000564 0.000005595 26 6 0.000000227 -0.000001793 -0.000002075 27 6 -0.000000182 0.000000895 -0.000000804 28 6 0.000000142 -0.000001043 -0.000001836 29 6 -0.000000230 0.000001580 -0.000000548 30 6 -0.000000051 0.000000660 -0.000001116 31 6 -0.000000399 0.000001291 -0.000000726 32 1 0.000000201 -0.000001411 -0.000002169 33 1 0.000000310 -0.000001495 0.000001638 34 1 0.000000468 -0.000002585 0.000001093 35 1 -0.000000437 0.000002194 -0.000002739 36 1 -0.000000368 0.000001756 -0.000003062 37 1 -0.000000215 0.000000702 -0.000004466 38 1 -0.000000282 0.000001804 0.000001920 39 1 -0.000000585 0.000003409 0.000000809 40 1 0.000000199 -0.000001177 -0.000000183 41 1 -0.000000729 0.000004254 0.000000965 42 1 0.000000568 -0.000002877 0.000003778 43 1 0.000000705 -0.000004390 -0.000002372 44 1 -0.000000146 0.000001647 0.000006618 45 1 0.000000482 -0.000003071 -0.000002624 46 1 -0.000000304 0.000001629 -0.000000487 47 1 0.000000278 -0.000001821 -0.000002162 48 1 -0.000000514 0.000002905 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000037 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 95 DE= 1.46D-11 DEPred=-1.08D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00301 0.00307 0.00395 0.00506 0.00572 Eigenvalues --- 0.00649 0.00913 0.01215 0.01475 0.01627 Eigenvalues --- 0.01707 0.01866 0.01954 0.02081 0.02101 Eigenvalues --- 0.02146 0.02160 0.02164 0.02196 0.02209 Eigenvalues --- 0.02212 0.02215 0.02241 0.02249 0.02271 Eigenvalues --- 0.02276 0.02287 0.02305 0.02332 0.02473 Eigenvalues --- 0.02519 0.02668 0.02863 0.03585 0.03906 Eigenvalues --- 0.04968 0.05151 0.05294 0.05563 0.05615 Eigenvalues --- 0.05692 0.06014 0.06516 0.06564 0.07037 Eigenvalues --- 0.07615 0.08339 0.08503 0.09319 0.12338 Eigenvalues --- 0.14634 0.15019 0.15424 0.15882 0.15972 Eigenvalues --- 0.15990 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16039 0.16084 0.16163 0.16439 0.16919 Eigenvalues --- 0.17622 0.19555 0.21029 0.21927 0.22131 Eigenvalues --- 0.22812 0.23043 0.23293 0.23915 0.24050 Eigenvalues --- 0.24213 0.24708 0.24845 0.25002 0.25216 Eigenvalues --- 0.25249 0.25862 0.26024 0.26598 0.27265 Eigenvalues --- 0.28348 0.28974 0.29862 0.30794 0.32024 Eigenvalues --- 0.32563 0.32686 0.33842 0.34516 0.34521 Eigenvalues --- 0.34570 0.34672 0.34741 0.34868 0.35084 Eigenvalues --- 0.35456 0.35491 0.35543 0.35599 0.35640 Eigenvalues --- 0.35734 0.35830 0.36049 0.36087 0.36253 Eigenvalues --- 0.36432 0.40285 0.41510 0.41865 0.42606 Eigenvalues --- 0.43072 0.43577 0.44102 0.46026 0.46249 Eigenvalues --- 0.46541 0.46807 0.47523 0.47803 0.47928 Eigenvalues --- 0.48018 0.49096 0.49524 0.50060 0.52095 Eigenvalues --- 0.52448 0.53545 0.55211 0.56443 0.61418 Eigenvalues --- 0.64092 0.65356 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.22290721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.00640354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 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-0.00000 -0.00000 0.02398 D103 0.00930 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11923 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.238523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700846 2.596252 2 9 0 -3.549681 -1.000778 1.766255 3 9 0 -6.991780 -0.957085 -1.399325 4 8 0 -0.814822 0.236810 -1.265370 5 7 0 -2.119605 2.019191 0.700810 6 7 0 1.555886 -1.052525 0.249814 7 7 0 -1.849208 2.725849 -0.421423 8 7 0 -3.659211 3.572156 0.623400 9 7 0 8.633528 0.989596 -1.670707 10 6 0 -1.514226 -0.222232 -0.134396 11 6 0 -0.878653 -1.580643 0.289009 12 6 0 -1.367574 0.817611 1.004296 13 6 0 -2.998774 -0.433032 -0.467704 14 6 0 -0.818987 -2.561759 -0.886282 15 6 0 0.489611 -1.408105 0.897895 16 6 0 -3.943031 -0.806609 0.487166 17 6 0 -3.470910 -0.247062 -1.766976 18 6 0 2.659179 -0.984083 1.074748 19 6 0 -5.286093 -0.989013 0.207869 20 6 0 -4.810038 -0.419426 -2.100347 21 6 0 -3.204277 2.529769 1.300512 22 6 0 2.417777 -1.300048 2.383191 23 6 0 -5.695321 -0.787502 -1.100879 24 6 0 3.954263 -0.573956 0.498313 25 6 0 -2.799573 3.644636 -0.421970 26 6 0 5.152423 -0.726588 1.207281 27 6 0 3.990801 -0.017117 -0.785980 28 6 0 6.357910 -0.324077 0.655511 29 6 0 5.190879 0.386895 -1.349342 30 6 0 6.380049 0.235771 -0.627392 31 6 0 7.626288 0.652381 -1.204491 32 1 0 -1.530044 -1.997429 1.061937 33 1 0 -0.313480 1.081799 1.108091 34 1 0 -1.735791 0.429428 1.952787 35 1 0 -0.160507 -2.178864 -1.666721 36 1 0 -1.815192 -2.714667 -1.308047 37 1 0 -0.436339 -3.526914 -0.546354 38 1 0 -1.012993 1.183555 -1.365860 39 1 0 -2.758169 0.034165 -2.532317 40 1 0 -5.982967 -1.275886 0.984881 41 1 0 -5.163911 -0.272625 -3.113442 42 1 0 -3.613703 2.120662 2.212709 43 1 0 3.102706 -1.306846 3.218046 44 1 0 -2.867115 4.390587 -1.200615 45 1 0 5.152876 -1.174076 2.194886 46 1 0 3.064567 0.097113 -1.336363 47 1 0 7.280866 -0.447052 1.210490 48 1 0 5.210584 0.819688 -2.343072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599713 4.266360 6.292705 0.000000 5 N 5.073755 3.507207 6.083327 2.957229 0.000000 6 N 2.560109 5.326264 8.705823 3.094903 4.811244 7 N 5.960504 4.643845 6.400496 2.824450 1.353472 8 N 7.159332 4.714854 5.975906 4.773105 2.188169 9 N 9.347975 12.814246 15.748443 9.486954 11.059567 10 C 3.851005 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106910 6.372568 2.392343 3.829928 12 C 3.663048 2.940870 6.368566 2.407124 1.449637 13 C 5.014877 2.369897 4.133600 2.419629 2.855128 14 C 3.920855 4.114524 6.398560 2.824130 5.019518 15 C 1.745011 4.151608 7.839124 3.014466 4.311984 16 C 5.234331 1.352219 3.588365 3.734407 3.369817 17 C 6.251437 3.613587 3.610516 2.746005 3.612740 18 C 2.534319 6.247272 9.963070 4.362959 5.656523 19 C 6.542723 2.333202 2.343813 4.864703 4.395330 20 C 7.400208 4.108172 2.353828 4.133955 4.586040 21 C 5.943009 3.577846 5.813128 4.189380 1.340465 22 C 1.715535 6.006724 10.147158 5.111127 5.868185 23 C 7.497854 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622272 11.115920 5.148989 6.607366 25 C 7.097781 5.189496 6.301243 4.032845 2.089274 26 C 4.705540 8.724349 12.422930 6.530709 7.789622 27 C 4.968971 8.021244 11.039783 4.836146 6.610155 28 C 6.079533 9.992600 13.521734 7.446641 8.795523 29 C 6.287218 9.382429 12.256670 6.008163 7.765996 30 C 6.759388 10.288739 13.447104 7.223101 8.785717 31 C 8.190410 11.681634 14.707694 8.451553 10.024010 32 H 2.775226 2.359727 6.080353 3.304500 4.075687 33 H 3.334272 3.904268 7.419156 2.568787 2.075251 34 H 3.346338 2.317430 6.386274 3.352882 2.059637 35 H 4.388053 4.965855 6.944821 2.534698 5.202589 36 H 4.787528 3.923927 5.467585 3.116694 5.151464 37 H 3.827509 4.628437 7.092630 3.850435 5.928582 38 H 5.212831 4.584348 6.350540 0.972470 2.488775 39 H 6.458623 4.491695 4.493296 2.328695 3.847233 40 H 6.949124 2.570430 2.608405 5.836232 5.085646 41 H 8.353036 5.191087 2.597651 4.752838 5.391543 42 H 5.823221 3.153857 5.825008 4.845582 2.128019 43 H 2.452408 6.815837 11.105903 6.150684 6.683676 44 H 8.043772 6.191530 6.756475 4.633570 3.130130 45 H 4.439172 8.714830 12.667206 7.041122 8.081968 46 H 4.898323 7.387820 10.111647 3.882552 5.892376 47 H 6.780114 10.858925 14.518254 8.493392 9.731957 48 H 7.108279 9.845959 12.367104 6.148716 8.027184 6 7 8 9 10 6 N 0.000000 7 N 5.130432 0.000000 8 N 6.980293 2.254774 0.000000 9 N 7.612600 10.698740 12.768868 0.000000 10 C 3.203528 2.980903 4.424093 10.334684 0.000000 11 C 2.491470 4.471305 5.864697 10.046303 1.558367 12 C 3.551517 2.430230 3.603360 10.354094 1.549000 13 C 4.652261 3.361870 4.203358 11.780557 1.536038 14 C 3.034554 5.407055 6.926105 10.128054 2.553835 15 C 1.297454 4.929528 6.487764 8.869615 2.547015 16 C 5.509528 4.205697 4.390068 12.886140 2.574282 17 C 5.475846 3.643985 4.509521 12.167827 2.548439 18 C 1.379296 6.027244 7.802889 6.864822 4.411321 19 C 6.842402 5.099842 4.860419 14.184491 3.864204 20 C 6.815354 4.634443 4.967487 13.524030 3.842684 21 C 6.049458 2.199937 1.323639 12.301785 3.533942 22 C 2.314179 6.502374 7.985301 7.766087 4.791720 23 C 7.380692 5.253369 5.111311 14.449869 4.328415 24 C 2.458250 6.739057 8.670114 5.389329 5.516195 25 C 6.440857 1.321879 1.355371 11.803575 4.085032 26 C 3.736049 7.974637 9.821661 4.831790 6.818995 27 C 2.841434 6.462388 8.566908 4.832301 5.547247 28 C 4.873876 8.821486 10.748228 3.509340 7.912323 29 C 4.224027 7.476267 9.610500 3.509752 6.841459 30 C 5.069689 8.600208 10.652825 2.595174 7.922903 31 C 6.470818 9.731264 11.799525 1.160002 9.244407 32 H 3.327965 4.961005 5.978791 10.940194 2.140744 33 H 2.964205 2.720436 4.198895 9.369054 2.164732 34 H 3.991421 3.305039 3.917085 10.998467 2.197746 35 H 2.808513 5.334669 7.110543 9.347417 2.830015 36 H 4.068638 5.512393 6.830450 11.091837 2.771330 37 H 3.274972 6.411619 7.883656 10.194387 3.500353 38 H 3.769562 1.992457 4.082284 9.653286 1.934936 39 H 5.247115 3.539386 4.825744 11.464117 2.713514 40 H 7.577897 5.922799 5.388323 15.027525 4.725740 41 H 7.554827 5.217765 5.568703 13.929968 4.711417 42 H 6.375479 3.227746 2.152861 12.897864 3.925030 43 H 3.356744 7.350497 8.732719 7.730688 5.807867 44 H 7.161994 2.101102 2.150413 12.002188 4.923945 45 H 4.091017 8.431113 10.131593 5.633758 7.126136 46 H 2.472598 5.647349 7.818298 5.649924 4.744686 47 H 5.836514 9.802484 11.669791 3.492127 8.900164 48 H 4.856445 7.560875 9.749323 3.492491 7.154503 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075412 0.000000 15 C 1.507534 2.900736 3.870977 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837521 4.492084 17 C 3.567255 3.638337 1.394849 3.628518 4.912768 18 C 3.672808 4.412007 5.890267 4.293289 2.217678 19 C 4.447711 4.387821 2.448947 4.860631 5.831855 20 C 4.744811 4.797877 2.438521 4.689566 6.168729 21 C 4.829819 2.528380 3.456444 6.032854 5.414218 22 C 3.915454 4.551342 6.182099 4.770535 2.436309 23 C 5.075545 5.073218 2.792477 5.193523 6.529444 24 C 4.941083 5.523987 7.021237 5.352791 3.585984 25 C 5.612395 3.475187 4.082787 6.531282 6.171788 26 C 6.160074 6.703441 8.326690 6.588520 4.722499 27 C 5.226068 5.710870 7.009168 5.442363 4.126573 28 C 7.353987 7.817174 9.424491 7.674125 5.972503 29 C 6.587459 6.981292 8.277680 6.710251 5.511263 30 C 7.538428 7.938930 9.403994 7.727827 6.302863 31 C 8.919135 9.262592 10.705742 9.041826 7.719960 32 H 1.093361 2.820313 2.635206 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184325 2.624645 34 H 2.746494 1.088993 2.863170 4.224694 3.072742 35 H 2.167598 4.191683 3.541374 1.090545 2.755718 36 H 2.171107 4.245502 2.704238 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726278 38 H 3.224505 2.424311 2.713552 3.780874 3.754878 39 H 3.755006 3.880100 2.130443 3.634375 4.939087 40 H 5.160537 5.068033 3.424298 5.641047 6.474514 41 H 5.625924 5.705835 3.422496 5.392471 7.024419 42 H 4.988064 2.864140 3.752879 6.272101 5.569392 43 H 4.950297 5.421938 7.181668 5.813775 3.495943 44 H 6.467500 4.458298 4.880757 7.254568 7.021124 45 H 6.338534 6.921026 8.607435 6.861662 4.845926 46 H 4.583196 5.063761 6.148148 4.728018 3.726659 47 H 8.289264 8.742849 10.415735 8.629951 6.866038 48 H 7.054661 7.380856 8.513510 7.064852 6.144470 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630681 6.796807 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512649 4.146247 6.839461 4.231980 4.779337 22 C 6.655695 7.280748 1.367527 8.011141 8.550960 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900728 7.769915 1.475711 9.254232 9.142750 25 C 4.684827 4.171935 7.311852 5.296242 4.834824 26 C 9.124268 9.134442 2.510007 10.489533 10.501685 27 C 8.074025 7.529432 2.484058 9.380462 8.907535 28 C 10.313611 10.123245 3.780474 11.671561 11.503344 29 C 9.392845 8.694993 3.763682 10.681056 10.061436 30 C 10.435266 9.928402 4.269684 11.759958 11.305615 31 C 11.783018 11.147789 5.704833 13.092690 12.514533 32 H 2.751531 3.851427 4.310060 3.981738 4.821669 33 H 4.138269 4.472275 3.620177 5.461276 5.724228 34 H 2.923652 4.159917 4.699439 4.202542 5.157465 35 H 4.563968 3.834147 4.110205 5.585827 4.990170 36 H 3.375082 3.006841 5.356550 4.162095 3.855512 37 H 4.556876 4.632059 4.321596 5.525388 5.585752 38 H 3.997447 2.872092 4.913254 5.045399 4.186475 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647538 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413923 4.632968 7.091082 4.060339 5.146427 43 H 7.573002 8.317812 2.212378 8.918191 9.575193 44 H 5.569295 4.710958 8.037679 6.064271 5.265045 45 H 9.262121 9.535481 2.740317 10.628009 10.875577 46 H 7.297150 6.558684 2.673346 8.561415 7.928422 47 H 11.252926 11.158225 4.654763 12.618535 12.536043 48 H 9.718218 8.765738 4.630848 10.952576 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793356 8.844423 0.000000 24 C 7.843553 2.537866 9.783532 0.000000 25 C 2.091330 7.716189 5.337614 8.016093 0.000000 26 C 8.969225 3.031486 11.090756 1.400543 9.219344 27 C 7.912599 3.763503 9.721811 1.400290 7.723349 28 C 9.999794 4.411581 12.189342 2.421708 10.038484 29 C 9.060479 4.946481 10.952182 2.422041 8.678723 30 C 10.041839 5.207873 12.127895 2.794156 9.794285 31 C 11.273898 6.619065 13.399600 4.229328 10.874949 32 H 4.832752 4.221059 4.846776 5.693994 5.970476 33 H 3.238881 3.841724 6.110487 4.618115 3.884570 34 H 2.644493 4.519786 5.146229 5.958103 4.136263 35 H 6.343519 4.880743 5.735001 4.918784 6.513619 36 H 6.019821 5.791754 4.337314 6.413439 6.495759 37 H 6.910557 4.656946 5.955567 5.393392 7.551919 38 H 3.704532 5.656311 5.087188 5.589062 3.184292 39 H 4.595393 7.261733 3.369126 7.389944 4.182198 40 H 4.722685 8.516359 2.161401 9.973866 6.027004 41 H 5.583598 9.420752 2.144272 9.812068 5.308394 42 H 1.080324 6.936071 4.875491 8.214270 3.150689 43 H 7.627226 1.079887 9.814689 2.942656 8.520786 44 H 3.135597 8.553192 5.900958 8.606059 1.080414 45 H 9.184791 2.744466 11.344378 2.162216 9.659678 46 H 7.222834 4.025602 8.807589 2.146609 6.914417 47 H 10.899899 5.074688 13.184831 3.404349 11.001004 48 H 9.327913 5.884778 11.093460 3.405004 8.708247 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803788 6.149484 8.073729 7.527952 8.391101 33 H 5.758142 4.829281 6.832918 6.067936 6.966419 34 H 7.024219 6.363497 8.231567 7.673632 8.518315 35 H 6.212586 4.762584 7.163990 5.943162 7.049080 36 H 7.669876 6.423308 8.738998 7.662012 8.736724 37 H 6.492405 5.654702 7.606870 6.901324 7.786367 38 H 6.948530 5.178400 7.790322 6.254836 7.490040 39 H 8.782985 6.971436 9.664031 8.044328 9.336831 40 H 11.151149 10.207668 12.381910 11.535523 12.559009 41 H 11.193815 9.449397 12.122707 10.524671 11.819557 42 H 9.271607 8.449303 10.384349 9.654783 10.559075 43 H 2.929371 4.299341 4.257790 5.300024 5.282806 44 H 9.813075 8.162769 10.524940 8.999053 10.153872 45 H 1.084255 3.402137 2.131732 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147708 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280843 3.311163 0.000000 34 H 9.882644 2.593372 1.778220 0.000000 35 H 8.298420 3.058451 4.284263 4.731337 0.000000 36 H 10.024435 2.492502 4.744051 4.530418 1.775870 37 H 9.105251 2.474291 4.898216 4.856638 1.774414 38 H 8.657099 4.034873 2.572957 3.479162 3.481826 39 H 10.487243 4.307474 4.508505 4.617104 3.520597 40 H 13.918456 4.511662 6.141413 4.677975 6.461224 41 H 12.964911 5.797735 6.571338 6.157237 5.546242 42 H 11.839363 4.756531 3.631926 2.540548 6.742438 43 H 6.622703 5.156363 4.672029 5.294013 5.938848 44 H 11.139377 6.907507 4.774857 5.187931 7.120441 45 H 4.583609 6.828097 6.012583 7.076975 6.644821 46 H 4.597284 5.590116 4.284409 5.828583 3.961099 47 H 2.675855 8.947506 7.747385 9.089518 8.164040 48 H 2.675816 8.060167 6.518781 8.176725 6.188488 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815874 0.000000 39 H 3.153430 4.692146 2.393190 0.000000 40 H 4.969704 6.178746 6.022913 4.948357 0.000000 41 H 4.520723 6.287311 4.733352 2.493876 4.298097 42 H 6.245861 7.042953 4.521948 5.253635 4.319435 43 H 6.830315 5.623544 6.644792 8.319546 9.356145 44 H 7.183504 8.308042 3.708117 4.556722 6.825969 45 H 7.949713 6.655041 7.500352 9.294673 11.201852 46 H 5.631959 5.100395 4.219919 5.944621 9.440931 47 H 9.706873 8.492779 8.836547 10.724850 13.291620 48 H 7.932495 7.349074 6.310329 8.009612 11.864328 41 42 43 44 45 41 H 0.000000 42 H 6.041428 0.000000 43 H 10.463953 7.607146 0.000000 44 H 5.538928 4.166622 9.360773 0.000000 45 H 11.637313 9.365284 2.295143 10.335143 0.000000 46 H 8.426302 7.828790 4.766046 7.323742 4.294960 47 H 13.175708 11.237849 4.714504 11.497726 2.454779 48 H 10.460246 10.015773 6.315958 8.905377 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478097 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833804 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8964973934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8543815541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3210 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1629 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000003442 -0.000002342 2 9 0.000000383 -0.000002266 -0.000000395 3 9 -0.000000371 0.000002028 0.000000478 4 8 -0.000000273 0.000001685 0.000000624 5 7 0.000000296 -0.000000904 0.000003261 6 7 0.000000046 -0.000000370 -0.000001539 7 7 -0.000000181 0.000000529 0.000004170 8 7 0.000000306 -0.000000724 0.000005582 9 7 -0.000000443 0.000001919 -0.000000544 10 6 -0.000000030 0.000000148 0.000000224 11 6 0.000000064 -0.000000320 -0.000001744 12 6 0.000000287 -0.000001338 0.000001473 13 6 -0.000000106 0.000000681 0.000000265 14 6 -0.000000253 0.000001139 -0.000003098 15 6 0.000000218 -0.000001332 -0.000001906 16 6 0.000000114 -0.000000567 0.000000035 17 6 -0.000000441 0.000002438 0.000000582 18 6 0.000000239 -0.000001510 -0.000001889 19 6 -0.000000032 -0.000000152 -0.000000039 20 6 -0.000000544 0.000002876 0.000000706 21 6 0.000000408 -0.000001727 0.000004255 22 6 0.000000564 -0.000003291 -0.000002220 23 6 -0.000000181 0.000001586 0.000000435 24 6 0.000000083 -0.000000801 -0.000001589 25 6 0.000000049 0.000000685 0.000005669 26 6 0.000000221 -0.000001775 -0.000002125 27 6 -0.000000187 0.000000878 -0.000000726 28 6 0.000000124 -0.000001119 -0.000001751 29 6 -0.000000401 0.000001620 -0.000000596 30 6 -0.000000202 0.000000579 -0.000000984 31 6 0.000000026 0.000001439 -0.000000929 32 1 0.000000222 -0.000001411 -0.000002164 33 1 0.000000310 -0.000001519 0.000001632 34 1 0.000000459 -0.000002608 0.000001101 35 1 -0.000000447 0.000002181 -0.000002731 36 1 -0.000000388 0.000001743 -0.000003078 37 1 -0.000000216 0.000000694 -0.000004469 38 1 -0.000000279 0.000001842 0.000001923 39 1 -0.000000555 0.000003414 0.000000807 40 1 0.000000215 -0.000001170 -0.000000178 41 1 -0.000000717 0.000004244 0.000000978 42 1 0.000000559 -0.000002886 0.000003831 43 1 0.000000741 -0.000004393 -0.000002321 44 1 -0.000000153 0.000001644 0.000006628 45 1 0.000000491 -0.000003139 -0.000002629 46 1 -0.000000306 0.000001675 -0.000000463 47 1 0.000000294 -0.000001869 -0.000002199 48 1 -0.000000500 0.000002965 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000039 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= 2.41D-11 DEPred=-1.24D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00201 0.00307 0.00361 0.00481 0.00583 Eigenvalues --- 0.00634 0.00916 0.01202 0.01476 0.01607 Eigenvalues --- 0.01720 0.01861 0.01958 0.02087 0.02101 Eigenvalues --- 0.02148 0.02162 0.02166 0.02196 0.02208 Eigenvalues --- 0.02212 0.02215 0.02240 0.02249 0.02271 Eigenvalues --- 0.02275 0.02288 0.02304 0.02330 0.02474 Eigenvalues --- 0.02519 0.02666 0.02839 0.03616 0.03897 Eigenvalues --- 0.04977 0.05181 0.05299 0.05578 0.05614 Eigenvalues --- 0.05691 0.06024 0.06516 0.06563 0.07029 Eigenvalues --- 0.07617 0.08361 0.08445 0.09317 0.12342 Eigenvalues --- 0.14646 0.14906 0.15456 0.15883 0.15967 Eigenvalues --- 0.15985 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16035 0.16085 0.16163 0.16424 0.16907 Eigenvalues --- 0.17599 0.19613 0.21204 0.21905 0.22147 Eigenvalues --- 0.22802 0.23139 0.23257 0.23899 0.24064 Eigenvalues --- 0.24185 0.24703 0.24842 0.25017 0.25235 Eigenvalues --- 0.25361 0.25881 0.26037 0.26570 0.27337 Eigenvalues --- 0.28348 0.29002 0.29874 0.30647 0.31951 Eigenvalues --- 0.32505 0.32673 0.33925 0.34515 0.34518 Eigenvalues --- 0.34566 0.34663 0.34741 0.34863 0.35094 Eigenvalues --- 0.35450 0.35491 0.35542 0.35595 0.35643 Eigenvalues --- 0.35739 0.35815 0.36045 0.36081 0.36250 Eigenvalues --- 0.36460 0.40296 0.41410 0.41855 0.42618 Eigenvalues --- 0.43104 0.43585 0.44081 0.45948 0.46067 Eigenvalues --- 0.46559 0.46814 0.47534 0.47794 0.47870 Eigenvalues --- 0.48006 0.49078 0.49683 0.50032 0.52046 Eigenvalues --- 0.52420 0.53543 0.55222 0.56426 0.61364 Eigenvalues --- 0.64031 0.65473 1.28793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.53179244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00990824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64438 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.627933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700870 2.596253 2 9 0 -3.549675 -1.000749 1.766269 3 9 0 -6.991789 -0.957079 -1.399295 4 8 0 -0.814823 0.236777 -1.265387 5 7 0 -2.119581 2.019192 0.700777 6 7 0 1.555879 -1.052531 0.249817 7 7 0 -1.849186 2.725834 -0.421467 8 7 0 -3.659173 3.572172 0.623359 9 7 0 8.633510 0.989657 -1.670680 10 6 0 -1.514224 -0.222246 -0.134405 11 6 0 -0.878658 -1.580656 0.289015 12 6 0 -1.367558 0.817611 1.004274 13 6 0 -2.998775 -0.433039 -0.467702 14 6 0 -0.818997 -2.561784 -0.886265 15 6 0 0.489607 -1.408118 0.897899 16 6 0 -3.943030 -0.806596 0.487179 17 6 0 -3.470916 -0.247085 -1.766973 18 6 0 2.659173 -0.984093 1.074750 19 6 0 -5.286094 -0.988995 0.207891 20 6 0 -4.810047 -0.419446 -2.100335 21 6 0 -3.204244 2.529788 1.300481 22 6 0 2.417776 -1.300068 2.383191 23 6 0 -5.695328 -0.787500 -1.100858 24 6 0 3.954255 -0.573953 0.498318 25 6 0 -2.799542 3.644631 -0.422019 26 6 0 5.152426 -0.726665 1.207251 27 6 0 3.990778 -0.017022 -0.785934 28 6 0 6.357910 -0.324139 0.655486 29 6 0 5.190853 0.387006 -1.349292 30 6 0 6.380034 0.235804 -0.627376 31 6 0 7.626272 0.652429 -1.204469 32 1 0 -1.530051 -1.997429 1.061948 33 1 0 -0.313462 1.081791 1.108061 34 1 0 -1.735774 0.429442 1.952772 35 1 0 -0.160515 -2.178902 -1.666708 36 1 0 -1.815204 -2.714692 -1.308029 37 1 0 -0.436355 -3.526939 -0.546326 38 1 0 -1.012989 1.183523 -1.365889 39 1 0 -2.758177 0.034125 -2.532322 40 1 0 -5.982967 -1.275852 0.984910 41 1 0 -5.163924 -0.272657 -3.113431 42 1 0 -3.613667 2.120697 2.212685 43 1 0 3.102707 -1.306866 3.218044 44 1 0 -2.867083 4.390573 -1.200673 45 1 0 5.152888 -1.174230 2.194821 46 1 0 3.064535 0.097268 -1.336290 47 1 0 7.280875 -0.447176 1.210436 48 1 0 5.210547 0.819872 -2.342990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599725 4.266360 6.292705 0.000000 5 N 5.073772 3.507205 6.083330 2.957228 0.000000 6 N 2.560109 5.326255 8.705821 3.094897 4.811222 7 N 5.960524 4.643842 6.400497 2.824449 1.353472 8 N 7.159348 4.714854 5.975916 4.773107 2.188169 9 N 9.347972 12.814223 15.748441 9.486942 11.059508 10 C 3.851014 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106912 6.372567 2.392343 3.829927 12 C 3.663065 2.940868 6.368567 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419629 2.855129 14 C 3.920845 4.114531 6.398565 2.824128 5.019518 15 C 1.745011 4.151604 7.839122 3.014469 4.311981 16 C 5.234332 1.352219 3.588364 3.734407 3.369817 17 C 6.251440 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247261 9.963067 4.362960 5.656507 19 C 6.542720 2.333202 2.343813 4.864703 4.395330 20 C 7.400209 4.108172 2.353828 4.133955 4.586043 21 C 5.943024 3.577845 5.813135 4.189381 1.340465 22 C 1.715535 6.006718 10.147155 5.111136 5.868187 23 C 7.497853 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622258 11.115916 5.148985 6.607335 25 C 7.097800 5.189495 6.301249 4.032846 2.089274 26 C 4.705541 8.724344 12.422927 6.530713 7.789630 27 C 4.968966 8.021215 11.039778 4.836123 6.610066 28 C 6.079533 9.992591 13.521731 7.446642 8.795517 29 C 6.287214 9.382399 12.256665 6.008141 7.765904 30 C 6.759385 10.288718 13.447100 7.223090 8.785666 31 C 8.190408 11.681612 14.707691 8.451542 10.023954 32 H 2.775224 2.359729 6.080348 3.304500 4.075688 33 H 3.334293 3.904266 7.419157 2.568787 2.075252 34 H 3.346352 2.317427 6.386273 3.352882 2.059637 35 H 4.388045 4.965861 6.944831 2.534696 5.202588 36 H 4.787521 3.923939 5.467593 3.116689 5.151466 37 H 3.827492 4.628443 7.092633 3.850434 5.928582 38 H 5.212848 4.584347 6.350539 0.972470 2.488774 39 H 6.458627 4.491695 4.493296 2.328694 3.847236 40 H 6.949121 2.570430 2.608404 5.836232 5.085646 41 H 8.353037 5.191087 2.597651 4.752838 5.391547 42 H 5.823234 3.153857 5.825017 4.845583 2.128019 43 H 2.452409 6.815831 11.105901 6.150694 6.683681 44 H 8.043792 6.191529 6.756481 4.633570 3.130130 45 H 4.439174 8.714835 12.667202 7.041133 8.082012 46 H 4.898317 7.387779 10.111640 3.882513 5.892240 47 H 6.780116 10.858923 14.518252 8.493399 9.731974 48 H 7.108274 9.845921 12.367099 6.148684 8.027059 6 7 8 9 10 6 N 0.000000 7 N 5.130413 0.000000 8 N 6.980271 2.254773 0.000000 9 N 7.612601 10.698680 12.768792 0.000000 10 C 3.203519 2.980902 4.424095 10.334667 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551496 2.430230 3.603360 10.354049 1.549000 13 C 4.652255 3.361870 4.203362 11.780546 1.536038 14 C 3.034562 5.407054 6.926109 10.128076 2.553835 15 C 1.297454 4.929527 6.487761 8.869615 2.547014 16 C 5.509522 4.205696 4.390071 12.886125 2.574282 17 C 5.475843 3.643987 4.509529 12.167823 2.548439 18 C 1.379295 6.027232 7.802872 6.864821 4.411316 19 C 6.842397 5.099841 4.860425 14.184479 3.864204 20 C 6.815353 4.634445 4.967497 13.524030 3.842684 21 C 6.049436 2.199936 1.323639 12.301716 3.533943 22 C 2.314179 6.502381 7.985302 7.766083 4.791724 23 C 7.380689 5.253370 5.111320 14.449864 4.328415 24 C 2.458250 6.739030 8.670079 5.389328 5.516185 25 C 6.440837 1.321879 1.355371 11.803504 4.085033 26 C 3.736042 7.974650 9.821670 4.831790 6.818995 27 C 2.841441 6.462296 8.566807 4.832301 5.547220 28 C 4.873871 8.821485 10.748220 3.509339 7.912320 29 C 4.224032 7.476171 9.610390 3.509752 6.841432 30 C 5.069689 8.600158 10.652764 2.595174 7.922887 31 C 6.470819 9.731208 11.799454 1.160001 9.244390 32 H 3.327965 4.961006 5.978794 10.940196 2.140744 33 H 2.964177 2.720438 4.198895 9.369001 2.164732 34 H 3.991400 3.305040 3.917085 10.998422 2.197746 35 H 2.808521 5.334667 7.110546 9.347441 2.830015 36 H 4.068644 5.512392 6.830457 11.091858 2.771330 37 H 3.274987 6.411618 7.883660 10.194423 3.500353 38 H 3.769553 1.992456 4.082284 9.653259 1.934936 39 H 5.247114 3.539389 4.825753 11.464117 2.713513 40 H 7.577892 5.922798 5.388328 15.027511 4.725740 41 H 7.554826 5.217768 5.568715 13.929972 4.711417 42 H 6.375456 3.227746 2.152861 12.897795 3.925032 43 H 3.356744 7.350507 8.732722 7.730680 5.807871 44 H 7.161975 2.101102 2.150413 12.002115 4.923947 45 H 4.091005 8.431162 10.131646 5.633759 7.126145 46 H 2.472613 5.647204 7.818148 5.649925 4.744644 47 H 5.836507 9.802506 11.669811 3.492125 8.900166 48 H 4.856453 7.560739 9.749170 3.492492 7.154468 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837527 4.492081 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411992 5.890263 4.293293 2.217677 19 C 4.447712 4.387821 2.448947 4.860638 5.831852 20 C 4.744810 4.797878 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032857 5.414214 22 C 3.915454 4.551344 6.182100 4.770532 2.436309 23 C 5.075545 5.073219 2.792477 5.193528 6.529442 24 C 4.941083 5.523960 7.021230 5.352801 3.585983 25 C 5.612395 3.475188 4.082789 6.531284 6.171787 26 C 6.160067 6.703445 8.326689 6.588502 4.722494 27 C 5.226076 5.710799 7.009150 5.442409 4.126577 28 C 7.353982 7.817168 9.424488 7.674116 5.972500 29 C 6.587466 6.981222 8.277662 6.710295 5.511266 30 C 7.538429 7.938890 9.403984 7.727844 6.302862 31 C 8.919136 9.262549 10.705731 9.041846 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184321 2.624640 34 H 2.746493 1.088993 2.863169 4.224694 3.072736 35 H 2.167598 4.191681 3.541380 1.090545 2.755717 36 H 2.171107 4.245503 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224505 2.424311 2.713551 3.780872 3.754881 39 H 3.755004 3.880101 2.130443 3.634373 4.939088 40 H 5.160538 5.068033 3.424298 5.641055 6.474510 41 H 5.625923 5.705837 3.422496 5.392473 7.024418 42 H 4.988065 2.864140 3.752884 6.272105 5.569386 43 H 4.950297 5.421942 7.181670 5.813771 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021124 45 H 6.338519 6.921058 8.607438 6.861619 4.845915 46 H 4.583210 5.063653 6.148121 4.728097 3.726666 47 H 8.289256 8.742859 10.415736 8.629928 6.866033 48 H 7.054673 7.380762 8.513487 7.064917 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796806 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512652 4.146253 6.839443 4.231984 4.779345 22 C 6.655692 7.280751 1.367527 8.011137 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900719 7.769913 1.475711 9.254224 9.142749 25 C 4.684829 4.171941 7.311838 5.296245 4.834831 26 C 9.124265 9.134442 2.510006 10.489530 10.501684 27 C 8.074005 7.529425 2.484057 9.380446 8.907531 28 C 10.313606 10.123244 3.780473 11.671556 11.503343 29 C 9.392824 8.694986 3.763681 10.681040 10.061433 30 C 10.435252 9.928398 4.269682 11.759947 11.305613 31 C 11.783003 11.147785 5.704832 13.092678 12.514532 32 H 2.751529 3.851423 4.310059 3.981735 4.821664 33 H 4.138269 4.472276 3.620158 5.461276 5.724229 34 H 2.923650 4.159917 4.699422 4.202541 5.157465 35 H 4.563976 3.834153 4.110207 5.585836 4.990177 36 H 3.375092 3.006842 5.356553 4.162106 3.855514 37 H 4.556881 4.632060 4.321603 5.525393 5.585753 38 H 3.997446 2.872092 4.913253 5.045398 4.186474 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413927 4.632975 7.091061 4.060345 5.146436 43 H 7.572999 8.317815 2.212377 8.918187 9.575195 44 H 5.569296 4.710964 8.037667 6.064274 5.265053 45 H 9.262123 9.535481 2.740314 10.628008 10.875575 46 H 7.297121 6.558672 2.673345 8.561394 7.928417 47 H 11.252926 11.158226 4.654763 12.618533 12.536043 48 H 9.718191 8.765729 4.630847 10.952556 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793363 8.844421 0.000000 24 C 7.843518 2.537864 9.783527 0.000000 25 C 2.091330 7.716195 5.337619 8.016062 0.000000 26 C 8.969231 3.031490 11.090754 1.400543 9.219357 27 C 7.912503 3.763495 9.721803 1.400290 7.723249 28 C 9.999785 4.411582 12.189339 2.421708 10.038480 29 C 9.060379 4.946474 10.952174 2.422041 8.678616 30 C 10.041782 5.207869 12.127890 2.794155 9.794228 31 C 11.273833 6.619061 13.399595 4.229327 10.874884 32 H 4.832754 4.221058 4.846771 5.693994 5.970477 33 H 3.238880 3.841728 6.110487 4.618082 3.884570 34 H 2.644493 4.519784 5.146229 5.958075 4.136263 35 H 6.343521 4.880739 5.735010 4.918793 6.513620 36 H 6.019828 5.791751 4.337321 6.413447 6.495761 37 H 6.910560 4.656940 5.955571 5.393409 7.551921 38 H 3.704532 5.656322 5.087187 5.589052 3.184292 39 H 4.595399 7.261738 3.369126 7.389945 4.182205 40 H 4.722688 8.516353 2.161401 9.973856 6.027005 41 H 5.583607 9.420754 2.144272 9.812069 5.308403 42 H 1.080324 6.936066 4.875499 8.214234 3.150689 43 H 7.627227 1.079887 9.814687 2.942652 8.520794 44 H 3.135597 8.553199 5.900963 8.606029 1.080414 45 H 9.184838 2.744477 11.344375 2.162215 9.659731 46 H 7.222694 4.025591 8.807578 2.146609 6.914266 47 H 10.899915 5.074693 13.184830 3.404348 11.001027 48 H 9.327776 5.884769 11.093451 3.405004 8.708095 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073725 7.527958 8.391102 33 H 5.758149 4.829191 6.832910 6.067849 6.966371 34 H 7.024221 6.363429 8.231558 7.673564 8.518274 35 H 6.212566 4.762637 7.163979 5.943213 7.049099 36 H 7.669859 6.423350 8.738989 7.662053 8.736741 37 H 6.492383 5.654771 7.606860 6.901390 7.786396 38 H 6.948540 5.178353 7.790325 6.254788 7.490018 39 H 8.782986 6.971433 9.664032 8.044325 9.336830 40 H 11.151144 10.207651 12.381903 11.535504 12.558996 41 H 11.193815 9.449399 12.122708 10.524673 11.819559 42 H 9.271610 8.449210 10.384337 9.654685 10.559017 43 H 2.929380 4.299326 4.257793 5.300010 5.282798 44 H 9.813090 8.162668 10.524938 8.998943 10.153814 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280792 3.311165 0.000000 34 H 9.882600 2.593374 1.778220 0.000000 35 H 8.298442 3.058451 4.284257 4.731335 0.000000 36 H 10.024454 2.492503 4.744049 4.530420 1.775870 37 H 9.105285 2.474291 4.898213 4.856637 1.774414 38 H 8.657075 4.034873 2.572959 3.479162 3.481825 39 H 10.487243 4.307468 4.508506 4.617104 3.520600 40 H 13.918442 4.511660 6.141412 4.677973 6.461233 41 H 12.964915 5.797729 6.571340 6.157237 5.546249 42 H 11.839298 4.756534 3.631925 2.540548 6.742441 43 H 6.622695 5.156362 4.672036 5.294013 5.938844 44 H 11.139310 6.907508 4.774858 5.187931 7.120442 45 H 4.583611 6.828084 6.012625 7.077006 6.644774 46 H 4.597285 5.590126 4.284273 5.828484 3.961195 47 H 2.675854 8.947500 7.747398 9.089526 8.164014 48 H 2.675816 8.060177 6.518668 8.176636 6.188563 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815873 0.000000 39 H 3.153425 4.692144 2.393191 0.000000 40 H 4.969717 6.178752 6.022912 4.948357 0.000000 41 H 4.520723 6.287311 4.733352 2.493877 4.298097 42 H 6.245870 7.042957 4.521949 5.253641 4.319440 43 H 6.830312 5.623537 6.644805 8.319551 9.356138 44 H 7.183506 8.308044 3.708117 4.556730 6.825971 45 H 7.949672 6.654980 7.500379 9.294673 11.201851 46 H 5.632030 5.100504 4.219837 5.944615 9.440907 47 H 9.706850 8.492750 8.836561 10.724852 13.291617 48 H 7.932557 7.349168 6.310259 8.009607 11.864306 41 42 43 44 45 41 H 0.000000 42 H 6.041437 0.000000 43 H 10.463955 7.607143 0.000000 44 H 5.538938 4.166622 9.360783 0.000000 45 H 11.637310 9.365327 2.295172 10.335199 0.000000 46 H 8.426304 7.828657 4.766027 7.323588 4.294959 47 H 13.175709 11.237861 4.714514 11.497752 2.454782 48 H 10.460251 10.015642 6.315940 8.905217 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973722609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8552564106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3594 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2556 212. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000003569 -0.000002322 2 9 0.000000394 -0.000002282 -0.000000355 3 9 -0.000000368 0.000002029 0.000000465 4 8 -0.000000360 0.000001711 0.000000555 5 7 0.000000097 -0.000000878 0.000003240 6 7 -0.000000010 -0.000000487 -0.000001593 7 7 0.000000092 0.000000590 0.000004145 8 7 0.000000228 -0.000000868 0.000005730 9 7 -0.000000414 0.000001923 -0.000000568 10 6 -0.000000009 0.000000213 0.000000235 11 6 0.000000032 -0.000000411 -0.000001788 12 6 0.000000246 -0.000001321 0.000001487 13 6 -0.000000116 0.000000654 0.000000237 14 6 -0.000000295 0.000001151 -0.000003122 15 6 0.000000176 -0.000001153 -0.000001878 16 6 0.000000195 -0.000000550 -0.000000032 17 6 -0.000000459 0.000002422 0.000000524 18 6 0.000000337 -0.000001480 -0.000001722 19 6 -0.000000072 -0.000000159 -0.000000030 20 6 -0.000000436 0.000002892 0.000000675 21 6 0.000000424 -0.000001619 0.000004334 22 6 0.000000554 -0.000003272 -0.000002209 23 6 -0.000000242 0.000001580 0.000000477 24 6 0.000000096 -0.000000856 -0.000001560 25 6 0.000000085 0.000000545 0.000005637 26 6 0.000000261 -0.000001768 -0.000002079 27 6 -0.000000178 0.000000911 -0.000000874 28 6 0.000000079 -0.000001131 -0.000001739 29 6 -0.000000291 0.000001585 -0.000000540 30 6 -0.000000131 0.000000653 -0.000001133 31 6 -0.000000183 0.000001378 -0.000000800 32 1 0.000000199 -0.000001426 -0.000002157 33 1 0.000000293 -0.000001474 0.000001623 34 1 0.000000463 -0.000002559 0.000001090 35 1 -0.000000449 0.000002185 -0.000002720 36 1 -0.000000377 0.000001756 -0.000003064 37 1 -0.000000220 0.000000704 -0.000004474 38 1 -0.000000245 0.000001820 0.000001928 39 1 -0.000000564 0.000003421 0.000000829 40 1 0.000000223 -0.000001178 -0.000000160 41 1 -0.000000736 0.000004257 0.000000960 42 1 0.000000556 -0.000002849 0.000003775 43 1 0.000000723 -0.000004404 -0.000002355 44 1 -0.000000162 0.000001648 0.000006616 45 1 0.000000496 -0.000003064 -0.000002623 46 1 -0.000000278 0.000001638 -0.000000481 47 1 0.000000296 -0.000001829 -0.000002144 48 1 -0.000000514 0.000002921 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006616 RMS 0.000001824 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 0.000000031 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= -1.41D-11 DEPred=-2.63D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00305 0.00356 0.00494 0.00579 Eigenvalues --- 0.00640 0.00914 0.01212 0.01475 0.01615 Eigenvalues --- 0.01710 0.01862 0.01959 0.02081 0.02101 Eigenvalues --- 0.02146 0.02160 0.02164 0.02196 0.02208 Eigenvalues --- 0.02211 0.02214 0.02240 0.02249 0.02271 Eigenvalues --- 0.02275 0.02287 0.02304 0.02331 0.02472 Eigenvalues --- 0.02518 0.02665 0.02840 0.03561 0.03898 Eigenvalues --- 0.04976 0.05198 0.05299 0.05568 0.05615 Eigenvalues --- 0.05693 0.06011 0.06513 0.06556 0.06982 Eigenvalues --- 0.07628 0.08344 0.08486 0.09315 0.12349 Eigenvalues --- 0.14627 0.15029 0.15441 0.15877 0.15978 Eigenvalues --- 0.15987 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16036 0.16083 0.16167 0.16426 0.16903 Eigenvalues --- 0.17599 0.19615 0.21160 0.21912 0.22144 Eigenvalues --- 0.22802 0.23096 0.23276 0.23900 0.24089 Eigenvalues --- 0.24188 0.24710 0.24844 0.25012 0.25225 Eigenvalues --- 0.25415 0.25864 0.26035 0.26577 0.27277 Eigenvalues --- 0.28372 0.28962 0.29876 0.30746 0.32059 Eigenvalues --- 0.32530 0.32693 0.33832 0.34516 0.34519 Eigenvalues --- 0.34574 0.34669 0.34783 0.34877 0.35099 Eigenvalues --- 0.35455 0.35491 0.35546 0.35594 0.35640 Eigenvalues --- 0.35735 0.35820 0.36047 0.36083 0.36262 Eigenvalues --- 0.36426 0.40272 0.41541 0.41849 0.42617 Eigenvalues --- 0.43115 0.43589 0.44120 0.46000 0.46196 Eigenvalues --- 0.46537 0.46807 0.47535 0.47803 0.47869 Eigenvalues --- 0.48034 0.49093 0.49543 0.50063 0.52084 Eigenvalues --- 0.52430 0.53545 0.55208 0.56433 0.61403 Eigenvalues --- 0.64080 0.65419 1.28912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.98957742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88147831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 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 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.468564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700864 2.596249 2 9 0 -3.549678 -1.000765 1.766261 3 9 0 -6.991785 -0.957075 -1.399310 4 8 0 -0.814822 0.236796 -1.265378 5 7 0 -2.119592 2.019190 0.700798 6 7 0 1.555883 -1.052530 0.249814 7 7 0 -1.849197 2.725842 -0.421439 8 7 0 -3.659193 3.572160 0.623387 9 7 0 8.633518 0.989628 -1.670694 10 6 0 -1.514225 -0.222239 -0.134401 11 6 0 -0.878655 -1.580650 0.289009 12 6 0 -1.367565 0.817609 1.004287 13 6 0 -2.998774 -0.433034 -0.467703 14 6 0 -0.818992 -2.561770 -0.886279 15 6 0 0.489609 -1.408114 0.897894 16 6 0 -3.943031 -0.806601 0.487172 17 6 0 -3.470913 -0.247069 -1.766974 18 6 0 2.659176 -0.984090 1.074748 19 6 0 -5.286094 -0.989001 0.207879 20 6 0 -4.810043 -0.419430 -2.100341 21 6 0 -3.204259 2.529774 1.300503 22 6 0 2.417776 -1.300063 2.383189 23 6 0 -5.695325 -0.787496 -1.100869 24 6 0 3.954259 -0.573956 0.498315 25 6 0 -2.799559 3.644632 -0.421987 26 6 0 5.152422 -0.726604 1.207276 27 6 0 3.990792 -0.017094 -0.785967 28 6 0 6.357907 -0.324085 0.655508 29 6 0 5.190869 0.386926 -1.349328 30 6 0 6.380041 0.235787 -0.627384 31 6 0 7.626280 0.652405 -1.204480 32 1 0 -1.530047 -1.997431 1.061938 33 1 0 -0.313469 1.081793 1.108077 34 1 0 -1.735780 0.429431 1.952781 35 1 0 -0.160509 -2.178881 -1.666719 36 1 0 -1.815198 -2.714676 -1.308045 37 1 0 -0.436349 -3.526926 -0.546347 38 1 0 -1.012991 1.183542 -1.365873 39 1 0 -2.758173 0.034150 -2.532320 40 1 0 -5.982968 -1.275867 0.984894 41 1 0 -5.163918 -0.272633 -3.113436 42 1 0 -3.613683 2.120674 2.212703 43 1 0 3.102705 -1.306863 3.218043 44 1 0 -2.867102 4.390580 -1.200635 45 1 0 5.152877 -1.174112 2.194872 46 1 0 3.064556 0.097148 -1.336345 47 1 0 7.280865 -0.447073 1.210481 48 1 0 5.210571 0.819738 -2.343049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599720 4.266360 6.292705 0.000000 5 N 5.073763 3.507204 6.083328 2.957229 0.000000 6 N 2.560109 5.326260 8.705823 3.094901 4.811233 7 N 5.960515 4.643842 6.400494 2.824449 1.353472 8 N 7.159339 4.714849 5.975906 4.773106 2.188169 9 N 9.347974 12.814234 15.748441 9.486948 11.059536 10 C 3.851009 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106912 6.372568 2.392343 3.829927 12 C 3.663056 2.940868 6.368566 2.407124 1.449637 13 C 5.014879 2.369897 4.133600 2.419628 2.855128 14 C 3.920850 4.114529 6.398564 2.824129 5.019518 15 C 1.745011 4.151607 7.839123 3.014468 4.311982 16 C 5.234331 1.352219 3.588364 3.734407 3.369816 17 C 6.251439 3.613587 3.610516 2.746004 3.612741 18 C 2.534319 6.247266 9.963069 4.362960 5.656514 19 C 6.542721 2.333202 2.343813 4.864703 4.395329 20 C 7.400208 4.108172 2.353828 4.133954 4.586041 21 C 5.943015 3.577842 5.813129 4.189380 1.340465 22 C 1.715535 6.006720 10.147156 5.111132 5.868184 23 C 7.497853 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622265 11.115918 5.148987 6.607349 25 C 7.097790 5.189491 6.301240 4.032845 2.089274 26 C 4.705540 8.724343 12.422929 6.530709 7.789614 27 C 4.968970 8.021232 11.039781 4.836138 6.610122 28 C 6.079533 9.992593 13.521732 7.446640 8.795509 29 C 6.287217 9.382417 12.256668 6.008154 7.765960 30 C 6.759387 10.288728 13.447101 7.223095 8.785691 31 C 8.190410 11.681623 14.707692 8.451547 10.023981 32 H 2.775226 2.359729 6.080350 3.304500 4.075687 33 H 3.334283 3.904267 7.419156 2.568787 2.075252 34 H 3.346343 2.317429 6.386275 3.352882 2.059637 35 H 4.388048 4.965861 6.944829 2.534698 5.202589 36 H 4.787525 3.923936 5.467591 3.116690 5.151465 37 H 3.827501 4.628441 7.092632 3.850435 5.928582 38 H 5.212841 4.584347 6.350538 0.972470 2.488775 39 H 6.458625 4.491695 4.493296 2.328694 3.847235 40 H 6.949123 2.570430 2.608404 5.836232 5.085645 41 H 8.353037 5.191088 2.597651 4.752838 5.391545 42 H 5.823225 3.153852 5.825011 4.845582 2.128019 43 H 2.452408 6.815833 11.105901 6.150689 6.683677 44 H 8.043782 6.191525 6.756471 4.633569 3.130130 45 H 4.439173 8.714828 12.667205 7.041124 8.081970 46 H 4.898322 7.387805 10.111644 3.882540 5.892333 47 H 6.780115 10.858920 14.518252 8.493392 9.731948 48 H 7.108278 9.845944 12.367101 6.148704 8.027140 6 7 8 9 10 6 N 0.000000 7 N 5.130423 0.000000 8 N 6.980282 2.254774 0.000000 9 N 7.612600 10.698710 12.768831 0.000000 10 C 3.203524 2.980902 4.424093 10.334675 0.000000 11 C 2.491470 4.471304 5.864696 10.046303 1.558367 12 C 3.551506 2.430230 3.603360 10.354070 1.549000 13 C 4.652258 3.361869 4.203357 11.780551 1.536038 14 C 3.034558 5.407054 6.926105 10.128064 2.553835 15 C 1.297454 4.929528 6.487762 8.869615 2.547015 16 C 5.509525 4.205694 4.390065 12.886132 2.574283 17 C 5.475845 3.643985 4.509523 12.167824 2.548439 18 C 1.379295 6.027238 7.802880 6.864822 4.411318 19 C 6.842400 5.099839 4.860416 14.184484 3.864204 20 C 6.815354 4.634442 4.967489 13.524029 3.842684 21 C 6.049447 2.199937 1.323639 12.301749 3.533942 22 C 2.314179 6.502377 7.985300 7.766087 4.791721 23 C 7.380691 5.253367 5.111310 14.449865 4.328415 24 C 2.458250 6.739044 8.670097 5.389329 5.516189 25 C 6.440848 1.321879 1.355371 11.803541 4.085032 26 C 3.736047 7.974632 9.821653 4.831790 6.818992 27 C 2.841435 6.462357 8.566873 4.832301 5.547237 28 C 4.873875 8.821476 10.748212 3.509340 7.912319 29 C 4.224028 7.476231 9.610459 3.509752 6.841448 30 C 5.069689 8.600183 10.652796 2.595174 7.922894 31 C 6.470819 9.731236 11.799490 1.160002 9.244398 32 H 3.327965 4.961005 5.978791 10.940195 2.140744 33 H 2.964190 2.720437 4.198896 9.369026 2.164732 34 H 3.991409 3.305040 3.917085 10.998442 2.197746 35 H 2.808516 5.334669 7.110545 9.347426 2.830016 36 H 4.068641 5.512391 6.830451 11.091846 2.771330 37 H 3.274980 6.411618 7.883656 10.194405 3.500354 38 H 3.769559 1.992457 4.082284 9.653272 1.934936 39 H 5.247115 3.539387 4.825748 11.464116 2.713514 40 H 7.577895 5.922796 5.388319 15.027517 4.725740 41 H 7.554827 5.217765 5.568706 13.929969 4.711417 42 H 6.375466 3.227746 2.152861 12.897828 3.925030 43 H 3.356744 7.350502 8.732719 7.730687 5.807868 44 H 7.161986 2.101102 2.150413 12.002154 4.923945 45 H 4.091015 8.431119 10.131597 5.633758 7.126136 46 H 2.472601 5.647305 7.818252 5.649925 4.744672 47 H 5.836513 9.802478 11.669781 3.492126 8.900161 48 H 4.856446 7.560829 9.749271 3.492491 7.154489 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075414 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837526 4.492083 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411998 5.890265 4.293291 2.217677 19 C 4.447712 4.387821 2.448947 4.860636 5.831854 20 C 4.744811 4.797878 2.438521 4.689568 6.168729 21 C 4.829819 2.528380 3.456445 6.032855 5.414215 22 C 3.915454 4.551341 6.182099 4.770534 2.436309 23 C 5.075545 5.073219 2.792477 5.193527 6.529443 24 C 4.941083 5.523972 7.021233 5.352796 3.585984 25 C 5.612394 3.475187 4.082785 6.531282 6.171787 26 C 6.160073 6.703433 8.326688 6.588519 4.722498 27 C 5.226069 5.710843 7.009161 5.442376 4.126573 28 C 7.353986 7.817162 9.424487 7.674127 5.972503 29 C 6.587460 6.981264 8.277672 6.710265 5.511263 30 C 7.538428 7.938908 9.403988 7.727835 6.302863 31 C 8.919135 9.262569 10.705736 9.041835 7.719960 32 H 1.093361 2.820314 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184323 2.624642 34 H 2.746493 1.088993 2.863170 4.224694 3.072737 35 H 2.167598 4.191682 3.541379 1.090545 2.755717 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163664 4.706019 4.018007 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780873 3.754881 39 H 3.755005 3.880101 2.130443 3.634373 4.939087 40 H 5.160538 5.068033 3.424298 5.641053 6.474512 41 H 5.625924 5.705836 3.422496 5.392472 7.024419 42 H 4.988064 2.864140 3.752881 6.272102 5.569387 43 H 4.950296 5.421938 7.181668 5.813774 3.495943 44 H 6.467500 4.458298 4.880756 7.254567 7.021125 45 H 6.338531 6.921026 8.607434 6.861655 4.845924 46 H 4.583197 5.063725 6.148138 4.728039 3.726659 47 H 8.289263 8.742841 10.415732 8.629950 6.866037 48 H 7.054663 7.380822 8.513501 7.064871 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796806 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512647 4.146249 6.839451 4.231979 4.779340 22 C 6.655693 7.280749 1.367527 8.011139 8.550960 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900723 7.769914 1.475711 9.254227 9.142749 25 C 4.684824 4.171936 7.311845 5.296238 4.834824 26 C 9.124264 9.134441 2.510007 10.489530 10.501684 27 C 8.074017 7.529429 2.484058 9.380455 8.907533 28 C 10.313607 10.123243 3.780474 11.671557 11.503343 29 C 9.392836 8.694990 3.763681 10.681049 10.061435 30 C 10.435259 9.928399 4.269683 11.759952 11.305613 31 C 11.783010 11.147786 5.704833 13.092683 12.514532 32 H 2.751531 3.851424 4.310060 3.981737 4.821666 33 H 4.138269 4.472275 3.620166 5.461276 5.724228 34 H 2.923652 4.159918 4.699427 4.202542 5.157466 35 H 4.563975 3.834152 4.110205 5.585834 4.990176 36 H 3.375089 3.006841 5.356552 4.162103 3.855513 37 H 4.556879 4.632059 4.321601 5.525391 5.585752 38 H 3.997446 2.872091 4.913254 5.045398 4.186473 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647535 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413922 4.632972 7.091069 4.060339 5.146431 43 H 7.572999 8.317813 2.212378 8.918188 9.575193 44 H 5.569291 4.710957 8.037674 6.064266 5.265044 45 H 9.262119 9.535481 2.740316 10.628006 10.875577 46 H 7.297140 6.558680 2.673346 8.561407 7.928420 47 H 11.252923 11.158224 4.654763 12.618532 12.536042 48 H 9.718207 8.765734 4.630848 10.952567 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888189 0.000000 23 C 4.793358 8.844422 0.000000 24 C 7.843534 2.537865 9.783530 0.000000 25 C 2.091330 7.716191 5.337611 8.016078 0.000000 26 C 8.969215 3.031487 11.090755 1.400543 9.219339 27 C 7.912564 3.763501 9.721808 1.400290 7.723315 28 C 9.999778 4.411581 12.189340 2.421708 10.038471 29 C 9.060441 4.946479 10.952178 2.422041 8.678684 30 C 10.041810 5.207872 12.127892 2.794156 9.794258 31 C 11.273865 6.619064 13.399597 4.229328 10.874918 32 H 4.832752 4.221059 4.846773 5.693994 5.970475 33 H 3.238881 3.841724 6.110487 4.618096 3.884570 34 H 2.644493 4.519782 5.146230 5.958086 4.136263 35 H 6.343521 4.880741 5.735008 4.918787 6.513620 36 H 6.019824 5.791753 4.337319 6.413442 6.495757 37 H 6.910558 4.656945 5.955569 5.393402 7.551919 38 H 3.704532 5.656317 5.087186 5.589058 3.184292 39 H 4.595396 7.261735 3.369126 7.389944 4.182200 40 H 4.722683 8.516356 2.161401 9.973861 6.026999 41 H 5.583602 9.420753 2.144272 9.812068 5.308395 42 H 1.080324 6.936065 4.875494 8.214250 3.150689 43 H 7.627224 1.079887 9.814687 2.942655 8.520789 44 H 3.135597 8.553195 5.900955 8.606045 1.080414 45 H 9.184792 2.744468 11.344376 2.162216 9.659684 46 H 7.222789 4.025600 8.807585 2.146609 6.914372 47 H 10.899888 5.074689 13.184830 3.404349 11.000998 48 H 9.327865 5.884776 11.093456 3.405005 8.708197 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149484 8.073729 7.527953 8.391101 33 H 5.758133 4.829246 6.832904 6.067901 6.966393 34 H 7.024209 6.363470 8.231553 7.673603 8.518292 35 H 6.212583 4.762599 7.163990 5.943177 7.049088 36 H 7.669875 6.423319 8.738999 7.662024 8.736731 37 H 6.492407 5.654725 7.606876 6.901347 7.786383 38 H 6.948530 5.178385 7.790319 6.254819 7.490029 39 H 8.782985 6.971435 9.664031 8.044327 9.336830 40 H 11.151145 10.207661 12.381905 11.535515 12.559002 41 H 11.193815 9.449398 12.122708 10.524671 11.819557 42 H 9.271595 8.449268 10.384330 9.654744 10.559045 43 H 2.929373 4.299338 4.257790 5.300022 5.282804 44 H 9.813071 8.162736 10.524929 8.999014 10.153846 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280816 3.311165 0.000000 34 H 9.882620 2.593374 1.778220 0.000000 35 H 8.298429 3.058451 4.284259 4.731336 0.000000 36 H 10.024443 2.492503 4.744050 4.530419 1.775870 37 H 9.105269 2.474290 4.898215 4.856637 1.774414 38 H 8.657087 4.034873 2.572958 3.479162 3.481827 39 H 10.487242 4.307470 4.508505 4.617105 3.520600 40 H 13.918449 4.511662 6.141412 4.677975 6.461231 41 H 12.964912 5.797732 6.571339 6.157238 5.546248 42 H 11.839329 4.756531 3.631926 2.540548 6.742440 43 H 6.622702 5.156362 4.672032 5.294010 5.938845 44 H 11.139346 6.907506 4.774858 5.187931 7.120442 45 H 4.583610 6.828095 6.012584 7.076973 6.644811 46 H 4.597284 5.590117 4.284364 5.828549 3.961124 47 H 2.675855 8.947506 7.747376 9.089508 8.164036 48 H 2.675816 8.060168 6.518739 8.176691 6.188509 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815874 0.000000 39 H 3.153425 4.692144 2.393190 0.000000 40 H 4.969713 6.178750 6.022911 4.948357 0.000000 41 H 4.520723 6.287311 4.733351 2.493876 4.298097 42 H 6.245865 7.042954 4.521949 5.253639 4.319434 43 H 6.830314 5.623541 6.644800 8.319548 9.356141 44 H 7.183502 8.308042 3.708116 4.556724 6.825964 45 H 7.949706 6.655033 7.500358 9.294673 11.201850 46 H 5.631976 5.100426 4.219895 5.944619 9.440922 47 H 9.706871 8.492781 8.836547 10.724850 13.291616 48 H 7.932511 7.349104 6.310305 8.009610 11.864319 41 42 43 44 45 41 H 0.000000 42 H 6.041433 0.000000 43 H 10.463953 7.607141 0.000000 44 H 5.538928 4.166622 9.360779 0.000000 45 H 11.637313 9.365282 2.295149 10.335150 0.000000 46 H 8.426302 7.828747 4.766042 7.323697 4.294960 47 H 13.175709 11.237836 4.714506 11.497722 2.454780 48 H 10.460247 10.015726 6.315955 8.905325 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627137 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970322363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549163857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 5.79D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 -0.000003426 -0.000002332 2 9 0.000000396 -0.000002296 -0.000000350 3 9 -0.000000428 0.000002018 0.000000440 4 8 -0.000000294 0.000001706 0.000000614 5 7 0.000000090 -0.000000842 0.000003400 6 7 -0.000000076 -0.000000409 -0.000001573 7 7 -0.000000105 0.000000503 0.000004138 8 7 0.000000328 -0.000000757 0.000005699 9 7 -0.000000429 0.000001913 -0.000000546 10 6 -0.000000035 0.000000138 0.000000237 11 6 0.000000034 -0.000000367 -0.000001777 12 6 0.000000330 -0.000001369 0.000001439 13 6 -0.000000155 0.000000657 0.000000301 14 6 -0.000000281 0.000001182 -0.000003080 15 6 0.000000287 -0.000001274 -0.000001938 16 6 0.000000260 -0.000000515 -0.000000091 17 6 -0.000000432 0.000002441 0.000000575 18 6 0.000000228 -0.000001493 -0.000001770 19 6 -0.000000147 -0.000000162 -0.000000091 20 6 -0.000000461 0.000002892 0.000000666 21 6 0.000000460 -0.000001780 0.000004192 22 6 0.000000531 -0.000003338 -0.000002164 23 6 -0.000000149 0.000001576 0.000000560 24 6 0.000000152 -0.000000830 -0.000001590 25 6 0.000000055 0.000000707 0.000005599 26 6 0.000000270 -0.000001727 -0.000002090 27 6 -0.000000165 0.000000888 -0.000000834 28 6 0.000000103 -0.000001060 -0.000001910 29 6 -0.000000236 0.000001598 -0.000000523 30 6 -0.000000152 0.000000591 -0.000001002 31 6 -0.000000164 0.000001391 -0.000000853 32 1 0.000000205 -0.000001430 -0.000002148 33 1 0.000000313 -0.000001494 0.000001640 34 1 0.000000453 -0.000002575 0.000001088 35 1 -0.000000453 0.000002180 -0.000002729 36 1 -0.000000389 0.000001745 -0.000003080 37 1 -0.000000208 0.000000697 -0.000004484 38 1 -0.000000247 0.000001820 0.000001932 39 1 -0.000000584 0.000003399 0.000000820 40 1 0.000000234 -0.000001166 -0.000000161 41 1 -0.000000726 0.000004245 0.000000972 42 1 0.000000565 -0.000002855 0.000003777 43 1 0.000000738 -0.000004396 -0.000002347 44 1 -0.000000169 0.000001654 0.000006630 45 1 0.000000487 -0.000003150 -0.000002622 46 1 -0.000000322 0.000001687 -0.000000463 47 1 0.000000278 -0.000001878 -0.000002187 48 1 -0.000000521 0.000002964 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000037 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 98 DE= -1.86D-11 DEPred=-1.47D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00192 0.00307 0.00360 0.00487 0.00575 Eigenvalues --- 0.00631 0.00918 0.01199 0.01476 0.01611 Eigenvalues --- 0.01711 0.01861 0.01958 0.02085 0.02101 Eigenvalues --- 0.02146 0.02160 0.02165 0.02196 0.02208 Eigenvalues --- 0.02212 0.02214 0.02240 0.02249 0.02271 Eigenvalues --- 0.02275 0.02287 0.02306 0.02331 0.02471 Eigenvalues --- 0.02518 0.02666 0.02843 0.03634 0.03894 Eigenvalues --- 0.04975 0.05183 0.05303 0.05571 0.05614 Eigenvalues --- 0.05691 0.06027 0.06521 0.06568 0.06964 Eigenvalues --- 0.07623 0.08350 0.08424 0.09312 0.12339 Eigenvalues --- 0.14635 0.14893 0.15444 0.15883 0.15965 Eigenvalues --- 0.15986 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16036 0.16081 0.16165 0.16415 0.16909 Eigenvalues --- 0.17587 0.19555 0.21182 0.21899 0.22154 Eigenvalues --- 0.22797 0.23158 0.23256 0.23910 0.24044 Eigenvalues --- 0.24189 0.24703 0.24839 0.25014 0.25241 Eigenvalues --- 0.25365 0.25875 0.26023 0.26571 0.27324 Eigenvalues --- 0.28342 0.28972 0.29886 0.30582 0.31986 Eigenvalues --- 0.32485 0.32673 0.33873 0.34513 0.34518 Eigenvalues --- 0.34557 0.34662 0.34730 0.34868 0.35085 Eigenvalues --- 0.35435 0.35492 0.35542 0.35592 0.35642 Eigenvalues --- 0.35737 0.35814 0.36042 0.36077 0.36253 Eigenvalues --- 0.36417 0.40264 0.41428 0.41847 0.42624 Eigenvalues --- 0.43087 0.43572 0.44106 0.45999 0.46080 Eigenvalues --- 0.46568 0.46810 0.47516 0.47794 0.47881 Eigenvalues --- 0.47985 0.49084 0.49705 0.50025 0.52031 Eigenvalues --- 0.52414 0.53539 0.55217 0.56428 0.61358 Eigenvalues --- 0.63949 0.65473 1.28777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.88268856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91648725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 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0.02399 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.777435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700875 2.596252 2 9 0 -3.549674 -1.000745 1.766270 3 9 0 -6.991790 -0.957080 -1.399292 4 8 0 -0.814823 0.236775 -1.265390 5 7 0 -2.119579 2.019193 0.700774 6 7 0 1.555879 -1.052531 0.249817 7 7 0 -1.849184 2.725833 -0.421471 8 7 0 -3.659169 3.572175 0.623357 9 7 0 8.633507 0.989665 -1.670676 10 6 0 -1.514224 -0.222247 -0.134406 11 6 0 -0.878659 -1.580657 0.289015 12 6 0 -1.367556 0.817611 1.004272 13 6 0 -2.998775 -0.433039 -0.467702 14 6 0 -0.818999 -2.561786 -0.886264 15 6 0 0.489607 -1.408120 0.897899 16 6 0 -3.943030 -0.806593 0.487180 17 6 0 -3.470917 -0.247088 -1.766973 18 6 0 2.659173 -0.984095 1.074750 19 6 0 -5.286094 -0.988992 0.207893 20 6 0 -4.810048 -0.419449 -2.100335 21 6 0 -3.204239 2.529791 1.300480 22 6 0 2.417776 -1.300072 2.383190 23 6 0 -5.695328 -0.787500 -1.100856 24 6 0 3.954254 -0.573954 0.498319 25 6 0 -2.799539 3.644631 -0.422022 26 6 0 5.152425 -0.726669 1.207250 27 6 0 3.990776 -0.017017 -0.785931 28 6 0 6.357910 -0.324141 0.655486 29 6 0 5.190851 0.387014 -1.349288 30 6 0 6.380033 0.235807 -0.627374 31 6 0 7.626270 0.652435 -1.204466 32 1 0 -1.530052 -1.997429 1.061948 33 1 0 -0.313459 1.081791 1.108057 34 1 0 -1.735771 0.429443 1.952770 35 1 0 -0.160516 -2.178906 -1.666708 36 1 0 -1.815205 -2.714693 -1.308028 37 1 0 -0.436358 -3.526941 -0.546324 38 1 0 -1.012989 1.183520 -1.365893 39 1 0 -2.758178 0.034120 -2.532323 40 1 0 -5.982967 -1.275847 0.984914 41 1 0 -5.163925 -0.272662 -3.113431 42 1 0 -3.613661 2.120701 2.212685 43 1 0 3.102707 -1.306872 3.218043 44 1 0 -2.867080 4.390572 -1.200677 45 1 0 5.152888 -1.174239 2.194818 46 1 0 3.064532 0.097277 -1.336286 47 1 0 7.280875 -0.447182 1.210434 48 1 0 5.210545 0.819885 -2.342984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599728 4.266360 6.292705 0.000000 5 N 5.073776 3.507204 6.083331 2.957229 0.000000 6 N 2.560109 5.326254 8.705821 3.094897 4.811220 7 N 5.960528 4.643841 6.400498 2.824449 1.353472 8 N 7.159351 4.714852 5.975920 4.773108 2.188169 9 N 9.347972 12.814221 15.748441 9.486941 11.059501 10 C 3.851015 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106912 6.372567 2.392343 3.829927 12 C 3.663068 2.940867 6.368567 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419628 2.855129 14 C 3.920844 4.114532 6.398565 2.824128 5.019519 15 C 1.745011 4.151604 7.839121 3.014470 4.311981 16 C 5.234332 1.352219 3.588364 3.734407 3.369817 17 C 6.251441 3.613587 3.610516 2.746005 3.612744 18 C 2.534319 6.247260 9.963067 4.362961 5.656506 19 C 6.542720 2.333202 2.343813 4.864703 4.395331 20 C 7.400209 4.108172 2.353828 4.133955 4.586045 21 C 5.943027 3.577844 5.813138 4.189382 1.340465 22 C 1.715535 6.006717 10.147155 5.111138 5.868189 23 C 7.497852 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622256 11.115916 5.148985 6.607332 25 C 7.097803 5.189493 6.301251 4.032846 2.089274 26 C 4.705541 8.724343 12.422927 6.530714 7.789629 27 C 4.968966 8.021212 11.039778 4.836122 6.610059 28 C 6.079533 9.992590 13.521731 7.446643 8.795515 29 C 6.287214 9.382397 12.256665 6.008139 7.765897 30 C 6.759385 10.288716 13.447099 7.223089 8.785661 31 C 8.190407 11.681610 14.707691 8.451541 10.023948 32 H 2.775224 2.359729 6.080346 3.304500 4.075688 33 H 3.334297 3.904265 7.419157 2.568787 2.075252 34 H 3.346354 2.317427 6.386275 3.352882 2.059637 35 H 4.388044 4.965863 6.944831 2.534696 5.202588 36 H 4.787520 3.923941 5.467592 3.116688 5.151466 37 H 3.827490 4.628444 7.092632 3.850434 5.928582 38 H 5.212851 4.584346 6.350539 0.972470 2.488775 39 H 6.458628 4.491694 4.493296 2.328694 3.847238 40 H 6.949120 2.570430 2.608404 5.836232 5.085646 41 H 8.353037 5.191087 2.597651 4.752838 5.391549 42 H 5.823235 3.153856 5.825021 4.845584 2.128019 43 H 2.452409 6.815830 11.105900 6.150696 6.683683 44 H 8.043796 6.191527 6.756483 4.633571 3.130130 45 H 4.439174 8.714835 12.667201 7.041135 8.082014 46 H 4.898317 7.387776 10.111640 3.882510 5.892231 47 H 6.780116 10.858922 14.518252 8.493399 9.731972 48 H 7.108274 9.845918 12.367099 6.148682 8.027049 6 7 8 9 10 6 N 0.000000 7 N 5.130411 0.000000 8 N 6.980269 2.254773 0.000000 9 N 7.612601 10.698674 12.768783 0.000000 10 C 3.203518 2.980902 4.424096 10.334665 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551493 2.430230 3.603360 10.354044 1.549000 13 C 4.652255 3.361870 4.203364 11.780545 1.536038 14 C 3.034564 5.407054 6.926110 10.128079 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509521 4.205695 4.390072 12.886124 2.574282 17 C 5.475843 3.643988 4.509533 12.167823 2.548439 18 C 1.379295 6.027232 7.802870 6.864821 4.411316 19 C 6.842396 5.099841 4.860426 14.184478 3.864204 20 C 6.815352 4.634446 4.967502 13.524030 3.842684 21 C 6.049433 2.199936 1.323639 12.301707 3.533944 22 C 2.314179 6.502383 7.985303 7.766083 4.791724 23 C 7.380689 5.253370 5.111323 14.449863 4.328415 24 C 2.458250 6.739028 8.670076 5.389328 5.516184 25 C 6.440836 1.321879 1.355371 11.803497 4.085034 26 C 3.736042 7.974650 9.821669 4.831790 6.818995 27 C 2.841442 6.462290 8.566799 4.832301 5.547218 28 C 4.873871 8.821483 10.748217 3.509339 7.912319 29 C 4.224033 7.476164 9.610381 3.509752 6.841430 30 C 5.069689 8.600153 10.652757 2.595174 7.922886 31 C 6.470819 9.731202 11.799447 1.160001 9.244389 32 H 3.327965 4.961006 5.978794 10.940197 2.140744 33 H 2.964174 2.720438 4.198895 9.368994 2.164732 34 H 3.991397 3.305040 3.917085 10.998416 2.197746 35 H 2.808522 5.334667 7.110548 9.347444 2.830015 36 H 4.068645 5.512392 6.830458 11.091861 2.771330 37 H 3.274989 6.411618 7.883660 10.194428 3.500353 38 H 3.769553 1.992457 4.082285 9.653257 1.934936 39 H 5.247114 3.539390 4.825757 11.464118 2.713513 40 H 7.577891 5.922797 5.388328 15.027509 4.725740 41 H 7.554826 5.217770 5.568720 13.929973 4.711417 42 H 6.375453 3.227746 2.152861 12.897786 3.925032 43 H 3.356744 7.350510 8.732723 7.730679 5.807872 44 H 7.161974 2.101102 2.150413 12.002108 4.923947 45 H 4.091004 8.431165 10.131647 5.633759 7.126146 46 H 2.472614 5.647195 7.818137 5.649925 4.744641 47 H 5.836507 9.802506 11.669809 3.492125 8.900166 48 H 4.856454 7.560729 9.749158 3.492492 7.154465 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492081 17 C 3.567253 3.638339 1.394849 3.628518 4.912767 18 C 3.672808 4.411990 5.890262 4.293293 2.217677 19 C 4.447711 4.387821 2.448947 4.860638 5.831852 20 C 4.744809 4.797879 2.438521 4.689568 6.168728 21 C 4.829820 2.528380 3.456450 6.032858 5.414213 22 C 3.915454 4.551345 6.182100 4.770531 2.436309 23 C 5.075544 5.073220 2.792477 5.193528 6.529442 24 C 4.941083 5.523957 7.021229 5.352802 3.585983 25 C 5.612396 3.475188 4.082790 6.531284 6.171787 26 C 6.160067 6.703444 8.326689 6.588502 4.722494 27 C 5.226076 5.710793 7.009149 5.442413 4.126577 28 C 7.353982 7.817165 9.424487 7.674117 5.972500 29 C 6.587466 6.981215 8.277660 6.710299 5.511266 30 C 7.538429 7.938885 9.403983 7.727847 6.302862 31 C 8.919136 9.262544 10.705730 9.041849 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184321 2.624640 34 H 2.746493 1.088993 2.863169 4.224694 3.072734 35 H 2.167598 4.191681 3.541381 1.090545 2.755717 36 H 2.171107 4.245503 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424311 2.713550 3.780872 3.754882 39 H 3.755003 3.880102 2.130443 3.634371 4.939087 40 H 5.160538 5.068033 3.424298 5.641056 6.474510 41 H 5.625922 5.705838 3.422496 5.392471 7.024418 42 H 4.988065 2.864140 3.752886 6.272106 5.569385 43 H 4.950297 5.421943 7.181670 5.813771 3.495943 44 H 6.467501 4.458298 4.880761 7.254570 7.021125 45 H 6.338518 6.921059 8.607438 6.861617 4.845915 46 H 4.583211 5.063645 6.148119 4.728103 3.726666 47 H 8.289256 8.742858 10.415735 8.629928 6.866033 48 H 7.054673 7.380754 8.513485 7.064923 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796806 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512652 4.146256 6.839441 4.231986 4.779349 22 C 6.655692 7.280751 1.367527 8.011137 8.550961 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900718 7.769913 1.475711 9.254223 9.142749 25 C 4.684828 4.171944 7.311837 5.296245 4.834834 26 C 9.124264 9.134442 2.510006 10.489529 10.501684 27 C 8.074003 7.529425 2.484058 9.380445 8.907531 28 C 10.313605 10.123244 3.780473 11.671555 11.503343 29 C 9.392822 8.694985 3.763681 10.681039 10.061433 30 C 10.435251 9.928398 4.269682 11.759946 11.305613 31 C 11.783002 11.147785 5.704832 13.092677 12.514532 32 H 2.751529 3.851421 4.310059 3.981734 4.821662 33 H 4.138269 4.472276 3.620156 5.461276 5.724230 34 H 2.923651 4.159918 4.699419 4.202541 5.157466 35 H 4.563977 3.834152 4.110208 5.585837 4.990177 36 H 3.375094 3.006840 5.356553 4.162107 3.855513 37 H 4.556882 4.632058 4.321604 5.525393 5.585751 38 H 3.997445 2.872092 4.913254 5.045398 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413928 4.632978 7.091058 4.060347 5.146440 43 H 7.572999 8.317816 2.212377 8.918186 9.575195 44 H 5.569296 4.710966 8.037667 6.064273 5.265055 45 H 9.262123 9.535481 2.740314 10.628007 10.875575 46 H 7.297119 6.558672 2.673345 8.561392 7.928417 47 H 11.252925 11.158226 4.654763 12.618533 12.536043 48 H 9.718189 8.765728 4.630847 10.952554 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793366 8.844421 0.000000 24 C 7.843514 2.537864 9.783527 0.000000 25 C 2.091330 7.716196 5.337621 8.016059 0.000000 26 C 8.969229 3.031490 11.090754 1.400543 9.219356 27 C 7.912495 3.763495 9.721802 1.400290 7.723242 28 C 9.999782 4.411582 12.189339 2.421708 10.038478 29 C 9.060370 4.946473 10.952174 2.422041 8.678608 30 C 10.041775 5.207869 12.127889 2.794155 9.794222 31 C 11.273826 6.619061 13.399594 4.229327 10.874877 32 H 4.832755 4.221058 4.846770 5.693994 5.970477 33 H 3.238880 3.841729 6.110488 4.618078 3.884570 34 H 2.644493 4.519783 5.146230 5.958072 4.136263 35 H 6.343522 4.880739 5.735010 4.918795 6.513621 36 H 6.019829 5.791751 4.337320 6.413448 6.495762 37 H 6.910561 4.656939 5.955570 5.393411 7.551921 38 H 3.704533 5.656324 5.087186 5.589052 3.184293 39 H 4.595402 7.261738 3.369126 7.389945 4.182209 40 H 4.722689 8.516352 2.161401 9.973855 6.027005 41 H 5.583611 9.420754 2.144272 9.812069 5.308407 42 H 1.080324 6.936066 4.875503 8.214229 3.150689 43 H 7.627228 1.079887 9.814686 2.942652 8.520796 44 H 3.135597 8.553201 5.900965 8.606027 1.080414 45 H 9.184838 2.744477 11.344375 2.162215 9.659734 46 H 7.222683 4.025591 8.807577 2.146609 6.914256 47 H 10.899913 5.074693 13.184830 3.404348 11.001027 48 H 9.327765 5.884769 11.093450 3.405004 8.708084 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073725 7.527959 8.391102 33 H 5.758147 4.829183 6.832908 6.067841 6.966365 34 H 7.024219 6.363423 8.231555 7.673557 8.518269 35 H 6.212565 4.762642 7.163980 5.943217 7.049102 36 H 7.669859 6.423353 8.738989 7.662057 8.736743 37 H 6.492383 5.654776 7.606862 6.901396 7.786400 38 H 6.948541 5.178350 7.790325 6.254785 7.490016 39 H 8.782986 6.971433 9.664033 8.044325 9.336830 40 H 11.151143 10.207649 12.381902 11.535503 12.558994 41 H 11.193815 9.449400 12.122708 10.524674 11.819559 42 H 9.271607 8.449202 10.384332 9.654676 10.559010 43 H 2.929380 4.299326 4.257793 5.300010 5.282797 44 H 9.813090 8.162662 10.524937 8.998935 10.153810 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280785 3.311165 0.000000 34 H 9.882595 2.593375 1.778220 0.000000 35 H 8.298445 3.058451 4.284256 4.731335 0.000000 36 H 10.024457 2.492503 4.744049 4.530421 1.775870 37 H 9.105290 2.474291 4.898213 4.856637 1.774414 38 H 8.657073 4.034873 2.572959 3.479162 3.481825 39 H 10.487243 4.307467 4.508507 4.617105 3.520599 40 H 13.918441 4.511659 6.141412 4.677974 6.461234 41 H 12.964916 5.797727 6.571341 6.157238 5.546249 42 H 11.839290 4.756534 3.631924 2.540547 6.742442 43 H 6.622695 5.156362 4.672038 5.294014 5.938843 44 H 11.139304 6.907508 4.774858 5.187931 7.120443 45 H 4.583611 6.828083 6.012626 7.077006 6.644772 46 H 4.597285 5.590127 4.284263 5.828476 3.961202 47 H 2.675854 8.947499 7.747396 9.089524 8.164013 48 H 2.675816 8.060177 6.518658 8.176628 6.188569 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815873 0.000000 39 H 3.153422 4.692142 2.393191 0.000000 40 H 4.969718 6.178753 6.022911 4.948357 0.000000 41 H 4.520721 6.287309 4.733352 2.493877 4.298097 42 H 6.245871 7.042958 4.521949 5.253645 4.319441 43 H 6.830311 5.623536 6.644808 8.319552 9.356138 44 H 7.183506 8.308044 3.708117 4.556733 6.825970 45 H 7.949670 6.654978 7.500382 9.294674 11.201851 46 H 5.632035 5.100512 4.219832 5.944615 9.440905 47 H 9.706850 8.492750 8.836562 10.724853 13.291616 48 H 7.932562 7.349176 6.310254 8.009607 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463955 7.607142 0.000000 44 H 5.538942 4.166622 9.360786 0.000000 45 H 11.637310 9.365327 2.295174 10.335202 0.000000 46 H 8.426305 7.828647 4.766026 7.323579 4.294959 47 H 13.175709 11.237858 4.714514 11.497753 2.454782 48 H 10.460252 10.015631 6.315940 8.905206 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973613228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8552454757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1627 858. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003547 -0.000002353 2 9 0.000000388 -0.000002276 -0.000000364 3 9 -0.000000389 0.000002030 0.000000461 4 8 -0.000000338 0.000001705 0.000000571 5 7 0.000000091 -0.000000906 0.000003309 6 7 0.000000002 -0.000000467 -0.000001582 7 7 0.000000126 0.000000593 0.000004090 8 7 0.000000264 -0.000000864 0.000005697 9 7 -0.000000412 0.000001924 -0.000000563 10 6 -0.000000034 0.000000165 0.000000257 11 6 0.000000038 -0.000000381 -0.000001784 12 6 0.000000253 -0.000001340 0.000001445 13 6 -0.000000129 0.000000675 0.000000210 14 6 -0.000000283 0.000001152 -0.000003120 15 6 0.000000201 -0.000001176 -0.000001860 16 6 0.000000192 -0.000000552 -0.000000015 17 6 -0.000000434 0.000002438 0.000000570 18 6 0.000000283 -0.000001476 -0.000001756 19 6 -0.000000075 -0.000000158 -0.000000039 20 6 -0.000000470 0.000002888 0.000000679 21 6 0.000000433 -0.000001604 0.000004262 22 6 0.000000556 -0.000003293 -0.000002192 23 6 -0.000000194 0.000001580 0.000000480 24 6 0.000000089 -0.000000850 -0.000001583 25 6 -0.000000005 0.000000564 0.000005706 26 6 0.000000287 -0.000001761 -0.000002079 27 6 -0.000000195 0.000000906 -0.000000864 28 6 0.000000074 -0.000001116 -0.000001771 29 6 -0.000000265 0.000001579 -0.000000517 30 6 -0.000000110 0.000000650 -0.000001113 31 6 -0.000000186 0.000001376 -0.000000813 32 1 0.000000204 -0.000001425 -0.000002159 33 1 0.000000299 -0.000001475 0.000001623 34 1 0.000000458 -0.000002566 0.000001095 35 1 -0.000000448 0.000002186 -0.000002721 36 1 -0.000000381 0.000001755 -0.000003066 37 1 -0.000000217 0.000000701 -0.000004476 38 1 -0.000000240 0.000001835 0.000001927 39 1 -0.000000566 0.000003415 0.000000817 40 1 0.000000225 -0.000001177 -0.000000166 41 1 -0.000000735 0.000004257 0.000000965 42 1 0.000000550 -0.000002845 0.000003788 43 1 0.000000725 -0.000004404 -0.000002351 44 1 -0.000000152 0.000001634 0.000006627 45 1 0.000000489 -0.000003071 -0.000002615 46 1 -0.000000290 0.000001633 -0.000000475 47 1 0.000000286 -0.000001830 -0.000002152 48 1 -0.000000518 0.000002920 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000028 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= 2.91D-11 DEPred=-1.78D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00305 0.00352 0.00497 0.00579 Eigenvalues --- 0.00637 0.00914 0.01212 0.01474 0.01613 Eigenvalues --- 0.01714 0.01864 0.01959 0.02083 0.02101 Eigenvalues --- 0.02146 0.02161 0.02165 0.02196 0.02209 Eigenvalues --- 0.02211 0.02214 0.02240 0.02249 0.02271 Eigenvalues --- 0.02276 0.02287 0.02306 0.02332 0.02474 Eigenvalues --- 0.02518 0.02665 0.02846 0.03584 0.03898 Eigenvalues --- 0.04975 0.05197 0.05298 0.05565 0.05614 Eigenvalues --- 0.05692 0.06015 0.06511 0.06558 0.06984 Eigenvalues --- 0.07621 0.08340 0.08474 0.09310 0.12347 Eigenvalues --- 0.14602 0.15031 0.15441 0.15876 0.15975 Eigenvalues --- 0.15986 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16035 0.16080 0.16166 0.16426 0.16913 Eigenvalues --- 0.17601 0.19589 0.21210 0.21908 0.22148 Eigenvalues --- 0.22795 0.23095 0.23276 0.23904 0.24080 Eigenvalues --- 0.24189 0.24711 0.24841 0.25011 0.25221 Eigenvalues --- 0.25414 0.25865 0.26032 0.26571 0.27282 Eigenvalues --- 0.28369 0.28969 0.29878 0.30710 0.32064 Eigenvalues --- 0.32528 0.32653 0.33848 0.34516 0.34519 Eigenvalues --- 0.34571 0.34664 0.34787 0.34883 0.35095 Eigenvalues --- 0.35443 0.35491 0.35542 0.35589 0.35639 Eigenvalues --- 0.35734 0.35819 0.36043 0.36078 0.36265 Eigenvalues --- 0.36423 0.40238 0.41547 0.41839 0.42617 Eigenvalues --- 0.43092 0.43574 0.44116 0.45987 0.46198 Eigenvalues --- 0.46534 0.46806 0.47528 0.47791 0.47856 Eigenvalues --- 0.47992 0.49096 0.49554 0.50068 0.52089 Eigenvalues --- 0.52417 0.53539 0.55216 0.56430 0.61400 Eigenvalues --- 0.64073 0.65483 1.28853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.78819280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88714783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 0.00000 0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 -0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 -0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 -0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02788 -0.00000 0.00000 -0.00000 -0.00000 -1.02789 D11 1.05852 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0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.403860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700869 2.596249 2 9 0 -3.549677 -1.000761 1.766262 3 9 0 -6.991786 -0.957075 -1.399307 4 8 0 -0.814822 0.236793 -1.265380 5 7 0 -2.119590 2.019190 0.700795 6 7 0 1.555882 -1.052530 0.249814 7 7 0 -1.849195 2.725841 -0.421443 8 7 0 -3.659189 3.572162 0.623384 9 7 0 8.633516 0.989635 -1.670691 10 6 0 -1.514224 -0.222240 -0.134402 11 6 0 -0.878656 -1.580651 0.289009 12 6 0 -1.367563 0.817609 1.004284 13 6 0 -2.998774 -0.433034 -0.467703 14 6 0 -0.818993 -2.561772 -0.886278 15 6 0 0.489609 -1.408116 0.897895 16 6 0 -3.943031 -0.806599 0.487173 17 6 0 -3.470913 -0.247071 -1.766974 18 6 0 2.659175 -0.984092 1.074748 19 6 0 -5.286094 -0.988999 0.207881 20 6 0 -4.810043 -0.419432 -2.100340 21 6 0 -3.204256 2.529777 1.300500 22 6 0 2.417776 -1.300067 2.383189 23 6 0 -5.695325 -0.787495 -1.100867 24 6 0 3.954258 -0.573956 0.498316 25 6 0 -2.799556 3.644632 -0.421991 26 6 0 5.152422 -0.726610 1.207274 27 6 0 3.990790 -0.017086 -0.785964 28 6 0 6.357907 -0.324089 0.655507 29 6 0 5.190867 0.386936 -1.349323 30 6 0 6.380040 0.235791 -0.627383 31 6 0 7.626278 0.652411 -1.204478 32 1 0 -1.530048 -1.997431 1.061939 33 1 0 -0.313467 1.081792 1.108074 34 1 0 -1.735778 0.429432 1.952779 35 1 0 -0.160510 -2.178884 -1.666717 36 1 0 -1.815199 -2.714678 -1.308044 37 1 0 -0.436351 -3.526928 -0.546345 38 1 0 -1.012991 1.183539 -1.365876 39 1 0 -2.758174 0.034146 -2.532320 40 1 0 -5.982968 -1.275863 0.984897 41 1 0 -5.163919 -0.272636 -3.113435 42 1 0 -3.613679 2.120678 2.212701 43 1 0 3.102706 -1.306868 3.218043 44 1 0 -2.867099 4.390579 -1.200641 45 1 0 5.152878 -1.174124 2.194867 46 1 0 3.064553 0.097160 -1.336339 47 1 0 7.280866 -0.447081 1.210477 48 1 0 5.210567 0.819754 -2.343042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599722 4.266360 6.292705 0.000000 5 N 5.073766 3.507204 6.083328 2.957229 0.000000 6 N 2.560109 5.326259 8.705822 3.094900 4.811230 7 N 5.960518 4.643841 6.400494 2.824449 1.353472 8 N 7.159342 4.714848 5.975907 4.773106 2.188169 9 N 9.347974 12.814231 15.748441 9.486946 11.059530 10 C 3.851011 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106912 6.372568 2.392343 3.829927 12 C 3.663059 2.940868 6.368566 2.407124 1.449637 13 C 5.014880 2.369897 4.133600 2.419628 2.855128 14 C 3.920849 4.114530 6.398564 2.824129 5.019518 15 C 1.745011 4.151606 7.839123 3.014469 4.311982 16 C 5.234332 1.352219 3.588364 3.734407 3.369816 17 C 6.251439 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247265 9.963069 4.362960 5.656513 19 C 6.542721 2.333202 2.343813 4.864703 4.395329 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943018 3.577841 5.813130 4.189381 1.340465 22 C 1.715535 6.006720 10.147156 5.111134 5.868186 23 C 7.497853 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622263 11.115918 5.148987 6.607346 25 C 7.097794 5.189491 6.301241 4.032845 2.089274 26 C 4.705541 8.724343 12.422929 6.530709 7.789614 27 C 4.968969 8.021229 11.039780 4.836136 6.610114 28 C 6.079533 9.992592 13.521732 7.446640 8.795508 29 C 6.287217 9.382414 12.256667 6.008152 7.765952 30 C 6.759387 10.288726 13.447101 7.223094 8.785685 31 C 8.190409 11.681620 14.707692 8.451546 10.023975 32 H 2.775225 2.359730 6.080350 3.304500 4.075688 33 H 3.334287 3.904267 7.419156 2.568787 2.075252 34 H 3.346346 2.317429 6.386275 3.352882 2.059637 35 H 4.388047 4.965861 6.944829 2.534698 5.202589 36 H 4.787524 3.923937 5.467591 3.116690 5.151465 37 H 3.827498 4.628442 7.092632 3.850435 5.928582 38 H 5.212843 4.584346 6.350538 0.972470 2.488775 39 H 6.458626 4.491695 4.493296 2.328694 3.847236 40 H 6.949122 2.570430 2.608404 5.836232 5.085644 41 H 8.353037 5.191088 2.597651 4.752838 5.391545 42 H 5.823228 3.153852 5.825012 4.845583 2.128019 43 H 2.452408 6.815832 11.105901 6.150691 6.683679 44 H 8.043786 6.191524 6.756472 4.633570 3.130130 45 H 4.439173 8.714828 12.667204 7.041125 8.081973 46 H 4.898321 7.387802 10.111644 3.882536 5.892321 47 H 6.780115 10.858919 14.518252 8.493393 9.731949 48 H 7.108277 9.845940 12.367101 6.148701 8.027128 6 7 8 9 10 6 N 0.000000 7 N 5.130421 0.000000 8 N 6.980279 2.254774 0.000000 9 N 7.612600 10.698703 12.768822 0.000000 10 C 3.203523 2.980902 4.424093 10.334673 0.000000 11 C 2.491470 4.471304 5.864696 10.046303 1.558367 12 C 3.551503 2.430230 3.603360 10.354065 1.549000 13 C 4.652258 3.361869 4.203358 11.780549 1.536038 14 C 3.034559 5.407054 6.926106 10.128066 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509525 4.205694 4.390065 12.886130 2.574283 17 C 5.475844 3.643986 4.509524 12.167823 2.548439 18 C 1.379295 6.027237 7.802879 6.864822 4.411318 19 C 6.842399 5.099839 4.860417 14.184483 3.864204 20 C 6.815354 4.634443 4.967490 13.524029 3.842684 21 C 6.049444 2.199937 1.323639 12.301742 3.533942 22 C 2.314179 6.502379 7.985302 7.766086 4.791722 23 C 7.380691 5.253367 5.111311 14.449864 4.328415 24 C 2.458250 6.739041 8.670093 5.389329 5.516188 25 C 6.440846 1.321879 1.355371 11.803533 4.085032 26 C 3.736047 7.974633 9.821652 4.831790 6.818992 27 C 2.841436 6.462348 8.566864 4.832301 5.547234 28 C 4.873875 8.821475 10.748210 3.509340 7.912318 29 C 4.224028 7.476223 9.610449 3.509752 6.841445 30 C 5.069689 8.600178 10.652789 2.595174 7.922893 31 C 6.470819 9.731230 11.799483 1.160002 9.244396 32 H 3.327965 4.961005 5.978791 10.940195 2.140744 33 H 2.964187 2.720437 4.198896 9.369020 2.164732 34 H 3.991406 3.305040 3.917085 10.998437 2.197746 35 H 2.808518 5.334669 7.110545 9.347429 2.830016 36 H 4.068642 5.512391 6.830452 11.091848 2.771330 37 H 3.274982 6.411618 7.883657 10.194409 3.500354 38 H 3.769558 1.992457 4.082284 9.653269 1.934936 39 H 5.247115 3.539387 4.825749 11.464116 2.713513 40 H 7.577894 5.922795 5.388319 15.027515 4.725740 41 H 7.554827 5.217766 5.568707 13.929969 4.711417 42 H 6.375463 3.227746 2.152861 12.897821 3.925031 43 H 3.356744 7.350505 8.732721 7.730686 5.807869 44 H 7.161984 2.101102 2.150413 12.002146 4.923945 45 H 4.091014 8.431122 10.131600 5.633758 7.126137 46 H 2.472602 5.647293 7.818239 5.649925 4.744668 47 H 5.836512 9.802479 11.669781 3.492126 8.900161 48 H 4.856447 7.560817 9.749257 3.492491 7.154486 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837526 4.492083 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411996 5.890264 4.293292 2.217677 19 C 4.447712 4.387821 2.448947 4.860636 5.831854 20 C 4.744811 4.797878 2.438521 4.689568 6.168729 21 C 4.829819 2.528380 3.456445 6.032855 5.414215 22 C 3.915454 4.551343 6.182099 4.770533 2.436309 23 C 5.075545 5.073219 2.792477 5.193527 6.529443 24 C 4.941083 5.523969 7.021233 5.352797 3.585984 25 C 5.612394 3.475187 4.082785 6.531282 6.171788 26 C 6.160072 6.703433 8.326688 6.588518 4.722498 27 C 5.226070 5.710836 7.009159 5.442380 4.126574 28 C 7.353986 7.817161 9.424487 7.674127 5.972503 29 C 6.587461 6.981257 8.277670 6.710269 5.511263 30 C 7.538428 7.938904 9.403987 7.727837 6.302863 31 C 8.919135 9.262564 10.705735 9.041838 7.719960 32 H 1.093361 2.820315 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624642 34 H 2.746493 1.088993 2.863170 4.224694 3.072736 35 H 2.167598 4.191682 3.541380 1.090545 2.755717 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780873 3.754881 39 H 3.755004 3.880101 2.130443 3.634373 4.939087 40 H 5.160538 5.068033 3.424298 5.641054 6.474512 41 H 5.625923 5.705836 3.422496 5.392472 7.024419 42 H 4.988064 2.864140 3.752881 6.272103 5.569387 43 H 4.950297 5.421940 7.181669 5.813773 3.495943 44 H 6.467500 4.458298 4.880756 7.254567 7.021125 45 H 6.338530 6.921029 8.607435 6.861652 4.845923 46 H 4.583198 5.063716 6.148136 4.728045 3.726660 47 H 8.289263 8.742841 10.415732 8.629948 6.866037 48 H 7.054664 7.380813 8.513499 7.064876 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796806 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512648 4.146250 6.839449 4.231979 4.779341 22 C 6.655693 7.280750 1.367527 8.011139 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769914 1.475711 9.254227 9.142749 25 C 4.684824 4.171937 7.311844 5.296239 4.834825 26 C 9.124264 9.134441 2.510007 10.489530 10.501684 27 C 8.074015 7.529429 2.484058 9.380454 8.907533 28 C 10.313606 10.123243 3.780474 11.671556 11.503343 29 C 9.392834 8.694989 3.763681 10.681048 10.061434 30 C 10.435257 9.928399 4.269683 11.759951 11.305613 31 C 11.783009 11.147786 5.704833 13.092682 12.514532 32 H 2.751530 3.851424 4.310060 3.981737 4.821665 33 H 4.138269 4.472275 3.620164 5.461276 5.724229 34 H 2.923652 4.159918 4.699426 4.202542 5.157466 35 H 4.563975 3.834152 4.110206 5.585835 4.990176 36 H 3.375090 3.006840 5.356552 4.162104 3.855513 37 H 4.556880 4.632059 4.321602 5.525391 5.585752 38 H 3.997445 2.872091 4.913254 5.045398 4.186474 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647534 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413923 4.632973 7.091067 4.060340 5.146433 43 H 7.572999 8.317814 2.212378 8.918188 9.575194 44 H 5.569291 4.710958 8.037673 6.064266 5.265045 45 H 9.262119 9.535481 2.740316 10.628006 10.875577 46 H 7.297137 6.558679 2.673346 8.561405 7.928420 47 H 11.252923 11.158224 4.654763 12.618532 12.536042 48 H 9.718204 8.765733 4.630848 10.952565 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888190 0.000000 23 C 4.793358 8.844422 0.000000 24 C 7.843531 2.537865 9.783529 0.000000 25 C 2.091330 7.716193 5.337612 8.016075 0.000000 26 C 8.969214 3.031487 11.090754 1.400543 9.219339 27 C 7.912555 3.763501 9.721807 1.400290 7.723306 28 C 9.999776 4.411581 12.189340 2.421708 10.038470 29 C 9.060431 4.946479 10.952178 2.422041 8.678674 30 C 10.041804 5.207872 12.127891 2.794155 9.794252 31 C 11.273858 6.619064 13.399596 4.229328 10.874911 32 H 4.832752 4.221059 4.846773 5.693994 5.970475 33 H 3.238881 3.841726 6.110487 4.618093 3.884570 34 H 2.644493 4.519782 5.146230 5.958083 4.136263 35 H 6.343521 4.880740 5.735009 4.918789 6.513620 36 H 6.019824 5.791753 4.337319 6.413443 6.495758 37 H 6.910558 4.656943 5.955569 5.393404 7.551919 38 H 3.704533 5.656319 5.087186 5.589057 3.184292 39 H 4.595397 7.261736 3.369126 7.389944 4.182201 40 H 4.722683 8.516355 2.161401 9.973860 6.026999 41 H 5.583603 9.420753 2.144272 9.812068 5.308396 42 H 1.080324 6.936066 4.875495 8.214246 3.150689 43 H 7.627226 1.079887 9.814687 2.942655 8.520792 44 H 3.135597 8.553197 5.900955 8.606042 1.080414 45 H 9.184795 2.744469 11.344376 2.162216 9.659688 46 H 7.222777 4.025599 8.807584 2.146609 6.914359 47 H 10.899888 5.074690 13.184829 3.404349 11.000999 48 H 9.327852 5.884775 11.093455 3.405005 8.708183 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527954 8.391101 33 H 5.758133 4.829238 6.832902 6.067892 6.966388 34 H 7.024208 6.363464 8.231551 7.673597 8.518288 35 H 6.212582 4.762604 7.163990 5.943182 7.049090 36 H 7.669874 6.423323 8.738999 7.662027 8.736733 37 H 6.492406 5.654731 7.606876 6.901354 7.786386 38 H 6.948530 5.178380 7.790318 6.254814 7.490027 39 H 8.782985 6.971434 9.664031 8.044326 9.336830 40 H 11.151144 10.207659 12.381904 11.535513 12.559001 41 H 11.193815 9.449398 12.122708 10.524672 11.819558 42 H 9.271594 8.449259 10.384328 9.654735 10.559038 43 H 2.929373 4.299337 4.257790 5.300021 5.282803 44 H 9.813072 8.162727 10.524928 8.999004 10.153840 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280810 3.311165 0.000000 34 H 9.882615 2.593374 1.778220 0.000000 35 H 8.298432 3.058451 4.284259 4.731336 0.000000 36 H 10.024445 2.492503 4.744050 4.530420 1.775870 37 H 9.105273 2.474290 4.898214 4.856637 1.774414 38 H 8.657084 4.034873 2.572958 3.479162 3.481827 39 H 10.487242 4.307470 4.508505 4.617105 3.520600 40 H 13.918447 4.511661 6.141412 4.677975 6.461232 41 H 12.964913 5.797731 6.571339 6.157238 5.546249 42 H 11.839322 4.756531 3.631926 2.540548 6.742440 43 H 6.622701 5.156362 4.672034 5.294011 5.938844 44 H 11.139339 6.907506 4.774858 5.187931 7.120442 45 H 4.583610 6.828094 6.012587 7.076975 6.644808 46 H 4.597284 5.590117 4.284352 5.828540 3.961132 47 H 2.675855 8.947505 7.747376 9.089507 8.164035 48 H 2.675816 8.060169 6.518729 8.176683 6.188515 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815874 0.000000 39 H 3.153425 4.692144 2.393190 0.000000 40 H 4.969715 6.178751 6.022911 4.948357 0.000000 41 H 4.520723 6.287311 4.733351 2.493877 4.298097 42 H 6.245866 7.042954 4.521949 5.253640 4.319435 43 H 6.830313 5.623540 6.644802 8.319549 9.356140 44 H 7.183502 8.308042 3.708116 4.556725 6.825963 45 H 7.949704 6.655029 7.500360 9.294673 11.201850 46 H 5.631982 5.100435 4.219888 5.944619 9.440920 47 H 9.706870 8.492780 8.836547 10.724850 13.291615 48 H 7.932517 7.349112 6.310299 8.009609 11.864317 41 42 43 44 45 41 H 0.000000 42 H 6.041434 0.000000 43 H 10.463954 7.607142 0.000000 44 H 5.538929 4.166622 9.360782 0.000000 45 H 11.637313 9.365285 2.295151 10.335154 0.000000 46 H 8.426303 7.828735 4.766041 7.323685 4.294960 47 H 13.175709 11.237835 4.714507 11.497723 2.454780 48 H 10.460248 10.015714 6.315954 8.905311 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970904992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549746490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3121 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000003432 -0.000002337 2 9 0.000000390 -0.000002294 -0.000000366 3 9 -0.000000421 0.000002017 0.000000444 4 8 -0.000000290 0.000001684 0.000000603 5 7 0.000000151 -0.000000873 0.000003383 6 7 0.000000003 -0.000000400 -0.000001579 7 7 -0.000000095 0.000000524 0.000004127 8 7 0.000000354 -0.000000730 0.000005650 9 7 -0.000000400 0.000001922 -0.000000558 10 6 -0.000000026 0.000000137 0.000000231 11 6 0.000000040 -0.000000368 -0.000001775 12 6 0.000000324 -0.000001359 0.000001458 13 6 -0.000000139 0.000000661 0.000000299 14 6 -0.000000282 0.000001180 -0.000003075 15 6 0.000000208 -0.000001290 -0.000001901 16 6 0.000000235 -0.000000532 -0.000000051 17 6 -0.000000437 0.000002434 0.000000562 18 6 0.000000278 -0.000001494 -0.000001755 19 6 -0.000000127 -0.000000162 -0.000000079 20 6 -0.000000474 0.000002893 0.000000669 21 6 0.000000420 -0.000001744 0.000004189 22 6 0.000000538 -0.000003318 -0.000002222 23 6 -0.000000153 0.000001586 0.000000537 24 6 0.000000102 -0.000000828 -0.000001601 25 6 0.000000001 0.000000689 0.000005658 26 6 0.000000241 -0.000001734 -0.000002100 27 6 -0.000000160 0.000000873 -0.000000794 28 6 0.000000127 -0.000001066 -0.000001886 29 6 -0.000000281 0.000001602 -0.000000541 30 6 -0.000000148 0.000000588 -0.000000992 31 6 -0.000000177 0.000001386 -0.000000849 32 1 0.000000203 -0.000001423 -0.000002159 33 1 0.000000312 -0.000001493 0.000001640 34 1 0.000000454 -0.000002578 0.000001095 35 1 -0.000000447 0.000002184 -0.000002739 36 1 -0.000000392 0.000001746 -0.000003081 37 1 -0.000000209 0.000000697 -0.000004481 38 1 -0.000000257 0.000001825 0.000001934 39 1 -0.000000581 0.000003402 0.000000813 40 1 0.000000230 -0.000001166 -0.000000164 41 1 -0.000000723 0.000004246 0.000000974 42 1 0.000000562 -0.000002872 0.000003798 43 1 0.000000732 -0.000004396 -0.000002346 44 1 -0.000000158 0.000001643 0.000006633 45 1 0.000000491 -0.000003149 -0.000002623 46 1 -0.000000308 0.000001690 -0.000000462 47 1 0.000000278 -0.000001879 -0.000002188 48 1 -0.000000517 0.000002968 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000035 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 DE= -3.14D-11 DEPred=-1.40D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00307 0.00362 0.00490 0.00571 Eigenvalues --- 0.00630 0.00918 0.01197 0.01477 0.01611 Eigenvalues --- 0.01712 0.01862 0.01959 0.02085 0.02101 Eigenvalues --- 0.02146 0.02160 0.02165 0.02196 0.02208 Eigenvalues --- 0.02211 0.02214 0.02240 0.02249 0.02271 Eigenvalues --- 0.02276 0.02287 0.02308 0.02331 0.02471 Eigenvalues --- 0.02518 0.02666 0.02843 0.03655 0.03894 Eigenvalues --- 0.04975 0.05182 0.05304 0.05571 0.05614 Eigenvalues --- 0.05691 0.06028 0.06523 0.06571 0.06962 Eigenvalues --- 0.07622 0.08340 0.08420 0.09311 0.12337 Eigenvalues --- 0.14628 0.14885 0.15446 0.15882 0.15962 Eigenvalues --- 0.15986 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16035 0.16080 0.16165 0.16414 0.16912 Eigenvalues --- 0.17585 0.19540 0.21232 0.21897 0.22157 Eigenvalues --- 0.22795 0.23166 0.23253 0.23910 0.24045 Eigenvalues --- 0.24188 0.24707 0.24838 0.25016 0.25235 Eigenvalues --- 0.25395 0.25875 0.26031 0.26563 0.27331 Eigenvalues --- 0.28347 0.28968 0.29887 0.30528 0.31992 Eigenvalues --- 0.32472 0.32658 0.33872 0.34513 0.34517 Eigenvalues --- 0.34558 0.34658 0.34733 0.34865 0.35095 Eigenvalues --- 0.35436 0.35491 0.35541 0.35591 0.35642 Eigenvalues --- 0.35737 0.35810 0.36043 0.36075 0.36256 Eigenvalues --- 0.36415 0.40246 0.41438 0.41840 0.42624 Eigenvalues --- 0.43075 0.43568 0.44109 0.45973 0.46062 Eigenvalues --- 0.46571 0.46809 0.47522 0.47797 0.47849 Eigenvalues --- 0.47998 0.49080 0.49715 0.50049 0.52048 Eigenvalues --- 0.52413 0.53537 0.55225 0.56425 0.61338 Eigenvalues --- 0.63921 0.65512 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.87631133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93678100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 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 0.000289 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.929746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700880 2.596252 2 9 0 -3.549673 -1.000740 1.766272 3 9 0 -6.991791 -0.957079 -1.399288 4 8 0 -0.814824 0.236771 -1.265392 5 7 0 -2.119575 2.019193 0.700770 6 7 0 1.555878 -1.052532 0.249818 7 7 0 -1.849182 2.725831 -0.421476 8 7 0 -3.659164 3.572176 0.623352 9 7 0 8.633505 0.989673 -1.670672 10 6 0 -1.514223 -0.222248 -0.134407 11 6 0 -0.878659 -1.580658 0.289016 12 6 0 -1.367554 0.817611 1.004269 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819000 -2.561789 -0.886263 15 6 0 0.489606 -1.408121 0.897899 16 6 0 -3.943030 -0.806591 0.487182 17 6 0 -3.470917 -0.247091 -1.766973 18 6 0 2.659172 -0.984096 1.074750 19 6 0 -5.286094 -0.988989 0.207896 20 6 0 -4.810049 -0.419451 -2.100333 21 6 0 -3.204235 2.529793 1.300476 22 6 0 2.417776 -1.300077 2.383190 23 6 0 -5.695329 -0.787500 -1.100853 24 6 0 3.954253 -0.573954 0.498320 25 6 0 -2.799536 3.644630 -0.422028 26 6 0 5.152426 -0.726678 1.207247 27 6 0 3.990773 -0.017006 -0.785926 28 6 0 6.357910 -0.324148 0.655483 29 6 0 5.190848 0.387027 -1.349282 30 6 0 6.380031 0.235812 -0.627371 31 6 0 7.626268 0.652441 -1.204463 32 1 0 -1.530053 -1.997428 1.061949 33 1 0 -0.313456 1.081790 1.108053 34 1 0 -1.735768 0.429445 1.952768 35 1 0 -0.160517 -2.178910 -1.666706 36 1 0 -1.815207 -2.714696 -1.308027 37 1 0 -0.436361 -3.526944 -0.546321 38 1 0 -1.012989 1.183516 -1.365897 39 1 0 -2.758179 0.034115 -2.532324 40 1 0 -5.982967 -1.275842 0.984918 41 1 0 -5.163927 -0.272667 -3.113429 42 1 0 -3.613657 2.120705 2.212683 43 1 0 3.102708 -1.306877 3.218042 44 1 0 -2.867077 4.390570 -1.200684 45 1 0 5.152889 -1.174257 2.194810 46 1 0 3.064529 0.097294 -1.336277 47 1 0 7.280876 -0.447195 1.210428 48 1 0 5.210540 0.819907 -2.342974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599730 4.266360 6.292705 0.000000 5 N 5.073779 3.507203 6.083332 2.957229 0.000000 6 N 2.560109 5.326253 8.705820 3.094897 4.811217 7 N 5.960532 4.643840 6.400498 2.824449 1.353472 8 N 7.159355 4.714850 5.975920 4.773108 2.188169 9 N 9.347971 12.814217 15.748440 9.486940 11.059493 10 C 3.851017 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106913 6.372566 2.392343 3.829927 12 C 3.663071 2.940867 6.368568 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419628 2.855130 14 C 3.920842 4.114534 6.398565 2.824127 5.019519 15 C 1.745011 4.151603 7.839121 3.014471 4.311980 16 C 5.234332 1.352219 3.588364 3.734407 3.369816 17 C 6.251441 3.613587 3.610516 2.746004 3.612745 18 C 2.534318 6.247259 9.963066 4.362961 5.656504 19 C 6.542720 2.333202 2.343813 4.864703 4.395331 20 C 7.400209 4.108172 2.353828 4.133954 4.586046 21 C 5.943030 3.577842 5.813138 4.189382 1.340465 22 C 1.715535 6.006717 10.147154 5.111140 5.868190 23 C 7.497852 3.587439 1.341132 4.989543 4.889723 24 C 3.981576 7.622254 11.115915 5.148985 6.607328 25 C 7.097807 5.189492 6.301251 4.032846 2.089274 26 C 4.705541 8.724342 12.422927 6.530715 7.789629 27 C 4.968966 8.021208 11.039777 4.836119 6.610048 28 C 6.079533 9.992589 13.521730 7.446643 8.795513 29 C 6.287214 9.382393 12.256664 6.008137 7.765885 30 C 6.759384 10.288713 13.447099 7.223088 8.785654 31 C 8.190407 11.681607 14.707690 8.451539 10.023940 32 H 2.775224 2.359730 6.080345 3.304500 4.075688 33 H 3.334301 3.904265 7.419158 2.568787 2.075252 34 H 3.346356 2.317426 6.386275 3.352882 2.059637 35 H 4.388042 4.965864 6.944832 2.534696 5.202588 36 H 4.787518 3.923943 5.467593 3.116687 5.151467 37 H 3.827487 4.628446 7.092632 3.850434 5.928582 38 H 5.212855 4.584346 6.350538 0.972470 2.488775 39 H 6.458629 4.491694 4.493296 2.328694 3.847239 40 H 6.949120 2.570431 2.608404 5.836232 5.085646 41 H 8.353037 5.191087 2.597651 4.752838 5.391550 42 H 5.823237 3.153854 5.825021 4.845584 2.128019 43 H 2.452409 6.815830 11.105900 6.150698 6.683685 44 H 8.043799 6.191525 6.756482 4.633571 3.130130 45 H 4.439174 8.714835 12.667201 7.041136 8.082019 46 H 4.898316 7.387771 10.111639 3.882506 5.892215 47 H 6.780116 10.858921 14.518251 8.493400 9.731974 48 H 7.108273 9.845913 12.367098 6.148678 8.027033 6 7 8 9 10 6 N 0.000000 7 N 5.130409 0.000000 8 N 6.980266 2.254773 0.000000 9 N 7.612601 10.698666 12.768774 0.000000 10 C 3.203517 2.980902 4.424096 10.334663 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551490 2.430230 3.603360 10.354037 1.549000 13 C 4.652254 3.361870 4.203363 11.780543 1.536038 14 C 3.034565 5.407054 6.926110 10.128082 2.553835 15 C 1.297455 4.929528 6.487760 8.869615 2.547015 16 C 5.509520 4.205695 4.390071 12.886122 2.574283 17 C 5.475842 3.643989 4.509534 12.167822 2.548439 18 C 1.379295 6.027231 7.802868 6.864821 4.411316 19 C 6.842396 5.099840 4.860425 14.184477 3.864204 20 C 6.815352 4.634447 4.967503 13.524030 3.842684 21 C 6.049430 2.199936 1.323639 12.301698 3.533944 22 C 2.314179 6.502385 7.985304 7.766083 4.791725 23 C 7.380688 5.253370 5.111323 14.449863 4.328415 24 C 2.458250 6.739025 8.670072 5.389328 5.516183 25 C 6.440833 1.321879 1.355371 11.803488 4.085033 26 C 3.736042 7.974651 9.821670 4.831790 6.818995 27 C 2.841443 6.462279 8.566787 4.832301 5.547215 28 C 4.873871 8.821483 10.748216 3.509339 7.912319 29 C 4.224033 7.476152 9.610369 3.509752 6.841427 30 C 5.069689 8.600147 10.652750 2.595174 7.922884 31 C 6.470819 9.731195 11.799438 1.160002 9.244386 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964170 2.720438 4.198895 9.368987 2.164731 34 H 3.991394 3.305040 3.917085 10.998409 2.197746 35 H 2.808523 5.334667 7.110548 9.347447 2.830016 36 H 4.068646 5.512392 6.830458 11.091864 2.771330 37 H 3.274991 6.411618 7.883660 10.194432 3.500353 38 H 3.769552 1.992457 4.082285 9.653254 1.934935 39 H 5.247113 3.539392 4.825759 11.464118 2.713513 40 H 7.577890 5.922796 5.388327 15.027507 4.725740 41 H 7.554826 5.217771 5.568721 13.929974 4.711417 42 H 6.375449 3.227746 2.152861 12.897777 3.925032 43 H 3.356744 7.350513 8.732725 7.730678 5.807873 44 H 7.161972 2.101102 2.150413 12.002099 4.923947 45 H 4.091003 8.431171 10.131653 5.633759 7.126147 46 H 2.472615 5.647178 7.818120 5.649925 4.744636 47 H 5.836507 9.802508 11.669811 3.492125 8.900166 48 H 4.856455 7.560713 9.749140 3.492492 7.154460 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837529 4.492081 17 C 3.567253 3.638339 1.394849 3.628518 4.912767 18 C 3.672808 4.411988 5.890262 4.293294 2.217677 19 C 4.447711 4.387821 2.448947 4.860639 5.831852 20 C 4.744809 4.797880 2.438521 4.689568 6.168728 21 C 4.829820 2.528380 3.456449 6.032858 5.414213 22 C 3.915454 4.551346 6.182100 4.770531 2.436309 23 C 5.075544 5.073220 2.792477 5.193528 6.529441 24 C 4.941083 5.523953 7.021228 5.352803 3.585983 25 C 5.612395 3.475188 4.082790 6.531284 6.171787 26 C 6.160066 6.703444 8.326689 6.588501 4.722494 27 C 5.226077 5.710784 7.009147 5.442418 4.126577 28 C 7.353982 7.817164 9.424487 7.674116 5.972499 29 C 6.587467 6.981206 8.277658 6.710304 5.511266 30 C 7.538429 7.938879 9.403981 7.727849 6.302862 31 C 8.919136 9.262537 10.705728 9.041852 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624639 34 H 2.746493 1.088993 2.863170 4.224694 3.072733 35 H 2.167598 4.191680 3.541382 1.090545 2.755717 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163664 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424312 2.713550 3.780872 3.754883 39 H 3.755002 3.880102 2.130443 3.634370 4.939087 40 H 5.160538 5.068033 3.424298 5.641057 6.474510 41 H 5.625921 5.705838 3.422496 5.392470 7.024418 42 H 4.988065 2.864140 3.752885 6.272106 5.569384 43 H 4.950297 5.421944 7.181670 5.813770 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021125 45 H 6.338517 6.921062 8.607439 6.861612 4.845914 46 H 4.583212 5.063632 6.148116 4.728111 3.726667 47 H 8.289255 8.742858 10.415735 8.629926 6.866032 48 H 7.054674 7.380742 8.513482 7.064930 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796806 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512652 4.146257 6.839438 4.231985 4.779349 22 C 6.655691 7.280752 1.367527 8.011136 8.550961 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900716 7.769913 1.475711 9.254222 9.142749 25 C 4.684827 4.171945 7.311836 5.296244 4.834835 26 C 9.124264 9.134442 2.510006 10.489529 10.501684 27 C 8.074000 7.529424 2.484057 9.380443 8.907531 28 C 10.313604 10.123244 3.780473 11.671554 11.503343 29 C 9.392819 8.694984 3.763681 10.681037 10.061433 30 C 10.435249 9.928397 4.269682 11.759944 11.305613 31 C 11.783000 11.147784 5.704832 13.092675 12.514532 32 H 2.751529 3.851420 4.310060 3.981734 4.821661 33 H 4.138269 4.472277 3.620154 5.461276 5.724230 34 H 2.923651 4.159918 4.699416 4.202542 5.157466 35 H 4.563978 3.834153 4.110208 5.585838 4.990178 36 H 3.375095 3.006839 5.356554 4.162108 3.855512 37 H 4.556882 4.632058 4.321605 5.525394 5.585751 38 H 3.997445 2.872092 4.913255 5.045397 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413927 4.632979 7.091055 4.060347 5.146441 43 H 7.572998 8.317817 2.212377 8.918186 9.575195 44 H 5.569295 4.710967 8.037666 6.064272 5.265056 45 H 9.262123 9.535482 2.740314 10.628007 10.875575 46 H 7.297115 6.558670 2.673345 8.561390 7.928416 47 H 11.252925 11.158227 4.654763 12.618532 12.536043 48 H 9.718185 8.765727 4.630847 10.952551 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793366 8.844420 0.000000 24 C 7.843510 2.537864 9.783526 0.000000 25 C 2.091330 7.716198 5.337621 8.016056 0.000000 26 C 8.969229 3.031491 11.090753 1.400543 9.219358 27 C 7.912484 3.763494 9.721801 1.400290 7.723231 28 C 9.999780 4.411582 12.189339 2.421708 10.038478 29 C 9.060358 4.946473 10.952173 2.422041 8.678595 30 C 10.041768 5.207869 12.127888 2.794155 9.794216 31 C 11.273817 6.619061 13.399594 4.229327 10.874869 32 H 4.832754 4.221058 4.846769 5.693994 5.970477 33 H 3.238880 3.841731 6.110488 4.618073 3.884571 34 H 2.644493 4.519783 5.146230 5.958067 4.136263 35 H 6.343522 4.880738 5.735012 4.918796 6.513621 36 H 6.019829 5.791751 4.337321 6.413449 6.495762 37 H 6.910560 4.656938 5.955570 5.393413 7.551921 38 H 3.704533 5.656327 5.087186 5.589051 3.184293 39 H 4.595404 7.261739 3.369126 7.389945 4.182210 40 H 4.722688 8.516351 2.161401 9.973854 6.027004 41 H 5.583613 9.420754 2.144272 9.812069 5.308408 42 H 1.080324 6.936065 4.875503 8.214224 3.150689 43 H 7.627229 1.079887 9.814686 2.942651 8.520799 44 H 3.135597 8.553203 5.900964 8.606024 1.080414 45 H 9.184843 2.744478 11.344374 2.162215 9.659740 46 H 7.222667 4.025590 8.807576 2.146609 6.914239 47 H 10.899914 5.074694 13.184829 3.404348 11.001030 48 H 9.327748 5.884768 11.093449 3.405004 8.708066 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527959 8.391102 33 H 5.758147 4.829172 6.832906 6.067829 6.966358 34 H 7.024217 6.363414 8.231553 7.673548 8.518263 35 H 6.212563 4.762648 7.163979 5.943223 7.049104 36 H 7.669858 6.423358 8.738989 7.662062 8.736745 37 H 6.492381 5.654785 7.606861 6.901405 7.786404 38 H 6.948543 5.178345 7.790326 6.254780 7.490014 39 H 8.782987 6.971433 9.664033 8.044325 9.336830 40 H 11.151143 10.207647 12.381901 11.535500 12.558993 41 H 11.193815 9.449400 12.122708 10.524675 11.819560 42 H 9.271607 8.449190 10.384330 9.654664 10.559002 43 H 2.929381 4.299324 4.257793 5.300008 5.282797 44 H 9.813092 8.162651 10.524937 8.998922 10.153803 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280778 3.311166 0.000000 34 H 9.882588 2.593375 1.778220 0.000000 35 H 8.298448 3.058451 4.284255 4.731335 0.000000 36 H 10.024459 2.492503 4.744049 4.530421 1.775870 37 H 9.105294 2.474290 4.898212 4.856637 1.774414 38 H 8.657070 4.034873 2.572959 3.479162 3.481825 39 H 10.487243 4.307466 4.508507 4.617106 3.520599 40 H 13.918439 4.511659 6.141412 4.677974 6.461236 41 H 12.964916 5.797726 6.571341 6.157239 5.546249 42 H 11.839281 4.756534 3.631924 2.540547 6.742442 43 H 6.622694 5.156362 4.672040 5.294013 5.938842 44 H 11.139296 6.907508 4.774858 5.187931 7.120443 45 H 4.583611 6.828082 6.012630 7.077008 6.644767 46 H 4.597285 5.590128 4.284246 5.828464 3.961213 47 H 2.675854 8.947499 7.747397 9.089523 8.164010 48 H 2.675816 8.060178 6.518643 8.176616 6.188578 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815873 0.000000 39 H 3.153420 4.692140 2.393191 0.000000 40 H 4.969720 6.178754 6.022911 4.948357 0.000000 41 H 4.520720 6.287308 4.733352 2.493877 4.298097 42 H 6.245872 7.042957 4.521949 5.253646 4.319441 43 H 6.830310 5.623534 6.644811 8.319553 9.356137 44 H 7.183506 8.308044 3.708117 4.556734 6.825969 45 H 7.949666 6.654972 7.500386 9.294674 11.201851 46 H 5.632043 5.100525 4.219823 5.944614 9.440902 47 H 9.706848 8.492747 8.836564 10.724853 13.291615 48 H 7.932569 7.349187 6.310246 8.009607 11.864301 41 42 43 44 45 41 H 0.000000 42 H 6.041443 0.000000 43 H 10.463956 7.607142 0.000000 44 H 5.538943 4.166622 9.360789 0.000000 45 H 11.637309 9.365331 2.295177 10.335209 0.000000 46 H 8.426305 7.828631 4.766024 7.323561 4.294959 47 H 13.175709 11.237859 4.714515 11.497756 2.454782 48 H 10.460252 10.015615 6.315938 8.905188 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974737699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553579194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 364 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000003538 -0.000002357 2 9 0.000000392 -0.000002278 -0.000000351 3 9 -0.000000401 0.000002031 0.000000455 4 8 -0.000000355 0.000001719 0.000000573 5 7 0.000000028 -0.000000886 0.000003319 6 7 -0.000000066 -0.000000485 -0.000001568 7 7 0.000000139 0.000000581 0.000004061 8 7 0.000000273 -0.000000907 0.000005711 9 7 -0.000000455 0.000001909 -0.000000546 10 6 -0.000000029 0.000000157 0.000000277 11 6 0.000000044 -0.000000373 -0.000001788 12 6 0.000000267 -0.000001354 0.000001422 13 6 -0.000000130 0.000000675 0.000000208 14 6 -0.000000284 0.000001151 -0.000003128 15 6 0.000000257 -0.000001164 -0.000001883 16 6 0.000000225 -0.000000539 -0.000000022 17 6 -0.000000442 0.000002447 0.000000560 18 6 0.000000267 -0.000001460 -0.000001763 19 6 -0.000000122 -0.000000158 -0.000000076 20 6 -0.000000460 0.000002886 0.000000680 21 6 0.000000442 -0.000001607 0.000004289 22 6 0.000000558 -0.000003318 -0.000002153 23 6 -0.000000171 0.000001574 0.000000514 24 6 0.000000125 -0.000000859 -0.000001573 25 6 0.000000019 0.000000573 0.000005708 26 6 0.000000294 -0.000001754 -0.000002085 27 6 -0.000000199 0.000000915 -0.000000882 28 6 0.000000040 -0.000001120 -0.000001776 29 6 -0.000000242 0.000001571 -0.000000505 30 6 -0.000000115 0.000000655 -0.000001123 31 6 -0.000000136 0.000001393 -0.000000831 32 1 0.000000205 -0.000001435 -0.000002147 33 1 0.000000298 -0.000001471 0.000001624 34 1 0.000000451 -0.000002564 0.000001091 35 1 -0.000000455 0.000002182 -0.000002711 36 1 -0.000000382 0.000001753 -0.000003069 37 1 -0.000000216 0.000000701 -0.000004482 38 1 -0.000000228 0.000001842 0.000001925 39 1 -0.000000566 0.000003415 0.000000823 40 1 0.000000233 -0.000001178 -0.000000162 41 1 -0.000000736 0.000004259 0.000000966 42 1 0.000000547 -0.000002837 0.000003775 43 1 0.000000731 -0.000004404 -0.000002349 44 1 -0.000000156 0.000001645 0.000006618 45 1 0.000000487 -0.000003069 -0.000002608 46 1 -0.000000297 0.000001631 -0.000000480 47 1 0.000000292 -0.000001827 -0.000002145 48 1 -0.000000518 0.000002919 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000035 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= -1.00D-11 DEPred=-1.93D-11 R= 5.18D-01 Trust test= 5.18D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 Eigenvalues --- 0.00191 0.00305 0.00353 0.00500 0.00575 Eigenvalues --- 0.00636 0.00913 0.01208 0.01475 0.01614 Eigenvalues --- 0.01714 0.01865 0.01958 0.02083 0.02101 Eigenvalues --- 0.02147 0.02161 0.02165 0.02196 0.02209 Eigenvalues --- 0.02211 0.02215 0.02240 0.02249 0.02271 Eigenvalues --- 0.02276 0.02287 0.02307 0.02332 0.02474 Eigenvalues --- 0.02519 0.02666 0.02849 0.03600 0.03896 Eigenvalues --- 0.04976 0.05196 0.05299 0.05566 0.05614 Eigenvalues --- 0.05693 0.06015 0.06513 0.06560 0.06985 Eigenvalues --- 0.07621 0.08337 0.08468 0.09318 0.12345 Eigenvalues --- 0.14654 0.15033 0.15451 0.15875 0.15973 Eigenvalues --- 0.15986 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16036 0.16080 0.16167 0.16428 0.16918 Eigenvalues --- 0.17601 0.19574 0.21248 0.21913 0.22149 Eigenvalues --- 0.22809 0.23098 0.23276 0.23903 0.24081 Eigenvalues --- 0.24190 0.24716 0.24842 0.25010 0.25216 Eigenvalues --- 0.25447 0.25864 0.26040 0.26566 0.27273 Eigenvalues --- 0.28387 0.28979 0.29870 0.30737 0.32069 Eigenvalues --- 0.32522 0.32684 0.33862 0.34516 0.34521 Eigenvalues --- 0.34573 0.34663 0.34807 0.34887 0.35091 Eigenvalues --- 0.35443 0.35491 0.35543 0.35589 0.35639 Eigenvalues --- 0.35734 0.35817 0.36045 0.36078 0.36265 Eigenvalues --- 0.36450 0.40219 0.41556 0.41838 0.42618 Eigenvalues --- 0.43083 0.43579 0.44122 0.45984 0.46206 Eigenvalues --- 0.46528 0.46805 0.47538 0.47795 0.47825 Eigenvalues --- 0.48010 0.49087 0.49541 0.50067 0.52120 Eigenvalues --- 0.52451 0.53540 0.55222 0.56420 0.61381 Eigenvalues --- 0.64026 0.65469 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.48584943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90608855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.871132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700872 2.596248 2 9 0 -3.549677 -1.000759 1.766263 3 9 0 -6.991786 -0.957074 -1.399306 4 8 0 -0.814822 0.236792 -1.265381 5 7 0 -2.119588 2.019190 0.700794 6 7 0 1.555882 -1.052530 0.249814 7 7 0 -1.849194 2.725840 -0.421444 8 7 0 -3.659188 3.572162 0.623383 9 7 0 8.633515 0.989638 -1.670690 10 6 0 -1.514224 -0.222240 -0.134402 11 6 0 -0.878656 -1.580652 0.289009 12 6 0 -1.367562 0.817609 1.004284 13 6 0 -2.998774 -0.433034 -0.467703 14 6 0 -0.818994 -2.561773 -0.886278 15 6 0 0.489609 -1.408117 0.897894 16 6 0 -3.943030 -0.806598 0.487173 17 6 0 -3.470914 -0.247072 -1.766974 18 6 0 2.659175 -0.984093 1.074748 19 6 0 -5.286094 -0.988997 0.207882 20 6 0 -4.810044 -0.419432 -2.100340 21 6 0 -3.204254 2.529777 1.300500 22 6 0 2.417776 -1.300069 2.383188 23 6 0 -5.695326 -0.787495 -1.100866 24 6 0 3.954257 -0.573956 0.498316 25 6 0 -2.799555 3.644632 -0.421992 26 6 0 5.152421 -0.726610 1.207274 27 6 0 3.990790 -0.017086 -0.785963 28 6 0 6.357906 -0.324088 0.655507 29 6 0 5.190866 0.386937 -1.349323 30 6 0 6.380039 0.235792 -0.627382 31 6 0 7.626277 0.652413 -1.204477 32 1 0 -1.530049 -1.997431 1.061939 33 1 0 -0.313466 1.081792 1.108072 34 1 0 -1.735776 0.429433 1.952779 35 1 0 -0.160511 -2.178886 -1.666717 36 1 0 -1.815200 -2.714678 -1.308044 37 1 0 -0.436352 -3.526929 -0.546344 38 1 0 -1.012991 1.183538 -1.365877 39 1 0 -2.758174 0.034145 -2.532320 40 1 0 -5.982968 -1.275861 0.984899 41 1 0 -5.163919 -0.272637 -3.113435 42 1 0 -3.613677 2.120678 2.212701 43 1 0 3.102706 -1.306872 3.218042 44 1 0 -2.867099 4.390578 -1.200642 45 1 0 5.152878 -1.174124 2.194867 46 1 0 3.064553 0.097161 -1.336338 47 1 0 7.280865 -0.447080 1.210477 48 1 0 5.210566 0.819756 -2.343042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599723 4.266360 6.292705 0.000000 5 N 5.073768 3.507203 6.083328 2.957229 0.000000 6 N 2.560109 5.326258 8.705822 3.094900 4.811229 7 N 5.960520 4.643840 6.400494 2.824450 1.353472 8 N 7.159344 4.714847 5.975906 4.773106 2.188169 9 N 9.347974 12.814230 15.748440 9.486945 11.059527 10 C 3.851012 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106913 6.372567 2.392343 3.829927 12 C 3.663061 2.940868 6.368567 2.407124 1.449637 13 C 5.014880 2.369897 4.133600 2.419628 2.855128 14 C 3.920848 4.114531 6.398564 2.824129 5.019518 15 C 1.745011 4.151606 7.839122 3.014469 4.311982 16 C 5.234332 1.352219 3.588364 3.734407 3.369815 17 C 6.251440 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247265 9.963068 4.362960 5.656512 19 C 6.542721 2.333202 2.343813 4.864703 4.395328 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943020 3.577840 5.813130 4.189381 1.340465 22 C 1.715535 6.006720 10.147156 5.111135 5.868186 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981577 7.622262 11.115917 5.148987 6.607345 25 C 7.097796 5.189489 6.301241 4.032845 2.089274 26 C 4.705541 8.724342 12.422928 6.530709 7.789612 27 C 4.968969 8.021228 11.039780 4.836135 6.610112 28 C 6.079533 9.992591 13.521731 7.446639 8.795506 29 C 6.287217 9.382412 12.256667 6.008151 7.765949 30 C 6.759387 10.288725 13.447100 7.223093 8.785683 31 C 8.190409 11.681619 14.707691 8.451545 10.023973 32 H 2.775225 2.359730 6.080349 3.304500 4.075687 33 H 3.334289 3.904267 7.419156 2.568786 2.075252 34 H 3.346347 2.317429 6.386276 3.352882 2.059637 35 H 4.388046 4.965862 6.944830 2.534698 5.202590 36 H 4.787523 3.923938 5.467591 3.116689 5.151465 37 H 3.827497 4.628442 7.092631 3.850435 5.928582 38 H 5.212845 4.584346 6.350538 0.972470 2.488775 39 H 6.458626 4.491695 4.493296 2.328694 3.847237 40 H 6.949122 2.570431 2.608404 5.836232 5.085644 41 H 8.353037 5.191088 2.597651 4.752838 5.391546 42 H 5.823228 3.153851 5.825013 4.845583 2.128019 43 H 2.452408 6.815832 11.105901 6.150692 6.683680 44 H 8.043788 6.191523 6.756471 4.633570 3.130130 45 H 4.439173 8.714828 12.667204 7.041125 8.081972 46 H 4.898321 7.387801 10.111643 3.882536 5.892319 47 H 6.780115 10.858918 14.518252 8.493392 9.731947 48 H 7.108277 9.845939 12.367100 6.148700 8.027126 6 7 8 9 10 6 N 0.000000 7 N 5.130420 0.000000 8 N 6.980278 2.254774 0.000000 9 N 7.612600 10.698701 12.768819 0.000000 10 C 3.203522 2.980902 4.424093 10.334672 0.000000 11 C 2.491470 4.471304 5.864696 10.046303 1.558366 12 C 3.551502 2.430230 3.603360 10.354063 1.549000 13 C 4.652257 3.361869 4.203357 11.780548 1.536038 14 C 3.034560 5.407054 6.926106 10.128067 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509524 4.205693 4.390064 12.886129 2.574283 17 C 5.475844 3.643986 4.509524 12.167823 2.548439 18 C 1.379295 6.027237 7.802878 6.864822 4.411318 19 C 6.842399 5.099838 4.860415 14.184482 3.864204 20 C 6.815353 4.634443 4.967490 13.524028 3.842684 21 C 6.049443 2.199937 1.323639 12.301739 3.533942 22 C 2.314179 6.502380 7.985302 7.766086 4.791723 23 C 7.380690 5.253367 5.111311 14.449864 4.328415 24 C 2.458250 6.739040 8.670092 5.389329 5.516188 25 C 6.440845 1.321879 1.355371 11.803531 4.085031 26 C 3.736047 7.974632 9.821651 4.831790 6.818991 27 C 2.841435 6.462347 8.566862 4.832301 5.547233 28 C 4.873875 8.821473 10.748208 3.509340 7.912318 29 C 4.224028 7.476220 9.610447 3.509752 6.841444 30 C 5.069689 8.600176 10.652787 2.595174 7.922892 31 C 6.470819 9.731228 11.799480 1.160002 9.244395 32 H 3.327965 4.961005 5.978790 10.940195 2.140744 33 H 2.964185 2.720437 4.198896 9.369017 2.164732 34 H 3.991405 3.305040 3.917085 10.998434 2.197746 35 H 2.808518 5.334669 7.110545 9.347430 2.830016 36 H 4.068642 5.512391 6.830451 11.091849 2.771330 37 H 3.274983 6.411618 7.883656 10.194411 3.500354 38 H 3.769557 1.992457 4.082284 9.653268 1.934936 39 H 5.247114 3.539388 4.825750 11.464116 2.713513 40 H 7.577894 5.922794 5.388318 15.027515 4.725740 41 H 7.554827 5.217766 5.568708 13.929969 4.711417 42 H 6.375462 3.227746 2.152861 12.897817 3.925031 43 H 3.356744 7.350506 8.732723 7.730686 5.807870 44 H 7.161983 2.101102 2.150413 12.002143 4.923944 45 H 4.091014 8.431122 10.131599 5.633758 7.126137 46 H 2.472601 5.647291 7.818237 5.649925 4.744667 47 H 5.836512 9.802478 11.669780 3.492126 8.900160 48 H 4.856447 7.560814 9.749254 3.492491 7.154484 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837527 4.492083 17 C 3.567254 3.638338 1.394849 3.628518 4.912768 18 C 3.672808 4.411995 5.890264 4.293292 2.217677 19 C 4.447712 4.387821 2.448947 4.860637 5.831853 20 C 4.744810 4.797879 2.438521 4.689568 6.168729 21 C 4.829818 2.528380 3.456445 6.032855 5.414214 22 C 3.915454 4.551343 6.182099 4.770533 2.436309 23 C 5.075545 5.073219 2.792477 5.193527 6.529443 24 C 4.941083 5.523967 7.021232 5.352798 3.585984 25 C 5.612394 3.475187 4.082785 6.531282 6.171788 26 C 6.160072 6.703431 8.326687 6.588519 4.722498 27 C 5.226070 5.710834 7.009158 5.442381 4.126574 28 C 7.353986 7.817159 9.424486 7.674127 5.972503 29 C 6.587460 6.981254 8.277669 6.710269 5.511263 30 C 7.538428 7.938902 9.403987 7.727838 6.302863 31 C 8.919135 9.262562 10.705734 9.041838 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624642 34 H 2.746493 1.088993 2.863171 4.224694 3.072736 35 H 2.167598 4.191682 3.541380 1.090545 2.755717 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163664 4.706018 4.018007 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780873 3.754882 39 H 3.755004 3.880101 2.130443 3.634372 4.939087 40 H 5.160538 5.068033 3.424298 5.641055 6.474512 41 H 5.625923 5.705837 3.422496 5.392472 7.024418 42 H 4.988063 2.864140 3.752881 6.272103 5.569386 43 H 4.950296 5.421940 7.181669 5.813772 3.495943 44 H 6.467500 4.458298 4.880755 7.254567 7.021125 45 H 6.338530 6.921027 8.607434 6.861653 4.845923 46 H 4.583198 5.063714 6.148135 4.728046 3.726660 47 H 8.289263 8.742839 10.415732 8.629949 6.866037 48 H 7.054663 7.380810 8.513498 7.064877 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796806 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512647 4.146251 6.839448 4.231979 4.779342 22 C 6.655693 7.280750 1.367527 8.011138 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769914 1.475711 9.254226 9.142749 25 C 4.684823 4.171937 7.311844 5.296237 4.834825 26 C 9.124263 9.134441 2.510007 10.489529 10.501684 27 C 8.074014 7.529428 2.484058 9.380453 8.907532 28 C 10.313605 10.123243 3.780474 11.671556 11.503343 29 C 9.392833 8.694988 3.763681 10.681047 10.061434 30 C 10.435256 9.928399 4.269683 11.759950 11.305613 31 C 11.783008 11.147785 5.704833 13.092681 12.514531 32 H 2.751530 3.851423 4.310060 3.981736 4.821665 33 H 4.138269 4.472276 3.620163 5.461276 5.724229 34 H 2.923652 4.159919 4.699424 4.202543 5.157467 35 H 4.563976 3.834152 4.110206 5.585836 4.990177 36 H 3.375091 3.006840 5.356552 4.162104 3.855513 37 H 4.556880 4.632058 4.321602 5.525392 5.585751 38 H 3.997445 2.872091 4.913255 5.045397 4.186473 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413922 4.632973 7.091066 4.060340 5.146433 43 H 7.572999 8.317815 2.212378 8.918187 9.575194 44 H 5.569290 4.710958 8.037673 6.064265 5.265044 45 H 9.262119 9.535481 2.740316 10.628006 10.875577 46 H 7.297136 6.558678 2.673346 8.561405 7.928419 47 H 11.252922 11.158224 4.654763 12.618531 12.536042 48 H 9.718203 8.765733 4.630848 10.952564 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888190 0.000000 23 C 4.793359 8.844421 0.000000 24 C 7.843529 2.537865 9.783529 0.000000 25 C 2.091330 7.716194 5.337611 8.016074 0.000000 26 C 8.969212 3.031487 11.090754 1.400543 9.219338 27 C 7.912553 3.763501 9.721806 1.400290 7.723305 28 C 9.999774 4.411581 12.189339 2.421708 10.038469 29 C 9.060429 4.946479 10.952177 2.422041 8.678672 30 C 10.041801 5.207872 12.127891 2.794155 9.794250 31 C 11.273855 6.619064 13.399596 4.229328 10.874908 32 H 4.832751 4.221059 4.846772 5.693994 5.970475 33 H 3.238881 3.841727 6.110487 4.618091 3.884571 34 H 2.644493 4.519782 5.146231 5.958081 4.136263 35 H 6.343521 4.880740 5.735009 4.918789 6.513620 36 H 6.019824 5.791753 4.337319 6.413444 6.495757 37 H 6.910558 4.656943 5.955569 5.393405 7.551919 38 H 3.704533 5.656320 5.087186 5.589057 3.184292 39 H 4.595398 7.261736 3.369126 7.389944 4.182202 40 H 4.722682 8.516355 2.161401 9.973860 6.026997 41 H 5.583604 9.420753 2.144272 9.812068 5.308397 42 H 1.080324 6.936066 4.875496 8.214244 3.150689 43 H 7.627227 1.079887 9.814687 2.942655 8.520794 44 H 3.135597 8.553199 5.900954 8.606042 1.080414 45 H 9.184793 2.744469 11.344376 2.162216 9.659687 46 H 7.222775 4.025599 8.807584 2.146609 6.914358 47 H 10.899886 5.074690 13.184829 3.404349 11.000997 48 H 9.327849 5.884776 11.093454 3.405005 8.708180 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527954 8.391101 33 H 5.758131 4.829236 6.832900 6.067889 6.966385 34 H 7.024206 6.363461 8.231549 7.673594 8.518285 35 H 6.212582 4.762604 7.163990 5.943182 7.049091 36 H 7.669875 6.423323 8.739000 7.662028 8.736734 37 H 6.492407 5.654732 7.606877 6.901355 7.786387 38 H 6.948530 5.178379 7.790318 6.254813 7.490026 39 H 8.782985 6.971434 9.664031 8.044326 9.336830 40 H 11.151144 10.207659 12.381904 11.535512 12.559000 41 H 11.193815 9.449398 12.122708 10.524671 11.819557 42 H 9.271592 8.449256 10.384325 9.654732 10.559036 43 H 2.929373 4.299337 4.257790 5.300021 5.282804 44 H 9.813071 8.162726 10.524927 8.999002 10.153838 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280807 3.311165 0.000000 34 H 9.882612 2.593374 1.778220 0.000000 35 H 8.298432 3.058451 4.284258 4.731336 0.000000 36 H 10.024446 2.492503 4.744049 4.530420 1.775870 37 H 9.105275 2.474290 4.898214 4.856637 1.774414 38 H 8.657083 4.034873 2.572958 3.479162 3.481827 39 H 10.487242 4.307469 4.508505 4.617106 3.520600 40 H 13.918446 4.511661 6.141412 4.677975 6.461233 41 H 12.964913 5.797730 6.571339 6.157239 5.546249 42 H 11.839319 4.756531 3.631926 2.540548 6.742440 43 H 6.622701 5.156362 4.672036 5.294011 5.938844 44 H 11.139337 6.907506 4.774858 5.187931 7.120442 45 H 4.583610 6.828094 6.012586 7.076973 6.644808 46 H 4.597284 5.590117 4.284350 5.828538 3.961132 47 H 2.675855 8.947506 7.747374 9.089505 8.164035 48 H 2.675816 8.060169 6.518725 8.176680 6.188516 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980323 4.815874 0.000000 39 H 3.153424 4.692143 2.393190 0.000000 40 H 4.969715 6.178751 6.022911 4.948357 0.000000 41 H 4.520722 6.287310 4.733351 2.493877 4.298097 42 H 6.245866 7.042954 4.521949 5.253641 4.319434 43 H 6.830312 5.623539 6.644803 8.319550 9.356140 44 H 7.183502 8.308042 3.708117 4.556725 6.825962 45 H 7.949704 6.655030 7.500360 9.294673 11.201849 46 H 5.631982 5.100436 4.219887 5.944618 9.440919 47 H 9.706871 8.492781 8.836547 10.724850 13.291615 48 H 7.932517 7.349114 6.310297 8.009609 11.864316 41 42 43 44 45 41 H 0.000000 42 H 6.041435 0.000000 43 H 10.463954 7.607142 0.000000 44 H 5.538930 4.166622 9.360784 0.000000 45 H 11.637313 9.365283 2.295151 10.335154 0.000000 46 H 8.426302 7.828733 4.766041 7.323683 4.294960 47 H 13.175709 11.237833 4.714507 11.497722 2.454780 48 H 10.460248 10.015711 6.315954 8.905309 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971356404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550197883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3365 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3340 2932. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000003429 -0.000002345 2 9 0.000000386 -0.000002294 -0.000000364 3 9 -0.000000430 0.000002018 0.000000440 4 8 -0.000000298 0.000001688 0.000000598 5 7 0.000000140 -0.000000868 0.000003362 6 7 0.000000016 -0.000000413 -0.000001550 7 7 -0.000000106 0.000000522 0.000004142 8 7 0.000000359 -0.000000710 0.000005641 9 7 -0.000000410 0.000001919 -0.000000553 10 6 -0.000000025 0.000000132 0.000000244 11 6 0.000000043 -0.000000369 -0.000001773 12 6 0.000000328 -0.000001349 0.000001448 13 6 -0.000000147 0.000000660 0.000000296 14 6 -0.000000285 0.000001179 -0.000003075 15 6 0.000000201 -0.000001287 -0.000001907 16 6 0.000000259 -0.000000527 -0.000000049 17 6 -0.000000440 0.000002441 0.000000562 18 6 0.000000293 -0.000001480 -0.000001751 19 6 -0.000000146 -0.000000162 -0.000000093 20 6 -0.000000471 0.000002891 0.000000668 21 6 0.000000441 -0.000001762 0.000004189 22 6 0.000000552 -0.000003315 -0.000002242 23 6 -0.000000138 0.000001583 0.000000550 24 6 0.000000094 -0.000000833 -0.000001607 25 6 0.000000011 0.000000675 0.000005656 26 6 0.000000232 -0.000001729 -0.000002115 27 6 -0.000000163 0.000000872 -0.000000779 28 6 0.000000121 -0.000001067 -0.000001888 29 6 -0.000000294 0.000001596 -0.000000531 30 6 -0.000000155 0.000000582 -0.000000981 31 6 -0.000000145 0.000001397 -0.000000865 32 1 0.000000204 -0.000001427 -0.000002157 33 1 0.000000313 -0.000001493 0.000001643 34 1 0.000000448 -0.000002579 0.000001094 35 1 -0.000000446 0.000002186 -0.000002738 36 1 -0.000000395 0.000001744 -0.000003083 37 1 -0.000000206 0.000000695 -0.000004484 38 1 -0.000000252 0.000001829 0.000001933 39 1 -0.000000577 0.000003401 0.000000813 40 1 0.000000233 -0.000001166 -0.000000161 41 1 -0.000000723 0.000004246 0.000000976 42 1 0.000000549 -0.000002873 0.000003808 43 1 0.000000736 -0.000004394 -0.000002350 44 1 -0.000000162 0.000001642 0.000006638 45 1 0.000000490 -0.000003157 -0.000002616 46 1 -0.000000306 0.000001691 -0.000000460 47 1 0.000000280 -0.000001880 -0.000002190 48 1 -0.000000514 0.000002973 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001827 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 0.000000039 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 DE= 6.82D-12 DEPred=-1.87D-11 R=-3.65D-01 Trust test=-3.65D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00307 0.00364 0.00492 0.00569 Eigenvalues --- 0.00630 0.00917 0.01193 0.01478 0.01608 Eigenvalues --- 0.01704 0.01864 0.01958 0.02086 0.02101 Eigenvalues --- 0.02146 0.02160 0.02166 0.02196 0.02209 Eigenvalues --- 0.02212 0.02214 0.02240 0.02249 0.02271 Eigenvalues --- 0.02276 0.02287 0.02309 0.02331 0.02472 Eigenvalues --- 0.02519 0.02665 0.02844 0.03672 0.03891 Eigenvalues --- 0.04976 0.05179 0.05300 0.05569 0.05614 Eigenvalues --- 0.05692 0.06028 0.06525 0.06575 0.06935 Eigenvalues --- 0.07631 0.08330 0.08427 0.09321 0.12333 Eigenvalues --- 0.14675 0.14908 0.15471 0.15885 0.15965 Eigenvalues --- 0.15987 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16036 0.16087 0.16165 0.16416 0.16916 Eigenvalues --- 0.17587 0.19511 0.21284 0.21903 0.22161 Eigenvalues --- 0.22814 0.23195 0.23262 0.23910 0.24066 Eigenvalues --- 0.24175 0.24715 0.24836 0.25019 0.25231 Eigenvalues --- 0.25435 0.25883 0.26053 0.26559 0.27328 Eigenvalues --- 0.28394 0.28970 0.29881 0.30487 0.31968 Eigenvalues --- 0.32494 0.32673 0.33928 0.34515 0.34518 Eigenvalues --- 0.34551 0.34636 0.34709 0.34861 0.35092 Eigenvalues --- 0.35447 0.35491 0.35542 0.35596 0.35643 Eigenvalues --- 0.35738 0.35808 0.36045 0.36074 0.36250 Eigenvalues --- 0.36441 0.40242 0.41462 0.41834 0.42620 Eigenvalues --- 0.43056 0.43584 0.44112 0.45962 0.46055 Eigenvalues --- 0.46577 0.46808 0.47542 0.47801 0.47830 Eigenvalues --- 0.48037 0.49003 0.49690 0.50062 0.52068 Eigenvalues --- 0.52453 0.53549 0.55245 0.56418 0.61302 Eigenvalues --- 0.63854 0.65447 1.28747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.49337255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93492441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 -0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 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0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.344514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700884 2.596252 2 9 0 -3.549673 -1.000735 1.766274 3 9 0 -6.991792 -0.957077 -1.399284 4 8 0 -0.814824 0.236768 -1.265395 5 7 0 -2.119572 2.019194 0.700767 6 7 0 1.555877 -1.052532 0.249818 7 7 0 -1.849180 2.725830 -0.421481 8 7 0 -3.659161 3.572176 0.623349 9 7 0 8.633503 0.989679 -1.670669 10 6 0 -1.514223 -0.222249 -0.134408 11 6 0 -0.878660 -1.580659 0.289016 12 6 0 -1.367551 0.817611 1.004266 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819001 -2.561791 -0.886262 15 6 0 0.489606 -1.408123 0.897899 16 6 0 -3.943030 -0.806588 0.487184 17 6 0 -3.470918 -0.247094 -1.766973 18 6 0 2.659172 -0.984098 1.074750 19 6 0 -5.286095 -0.988986 0.207899 20 6 0 -4.810050 -0.419454 -2.100332 21 6 0 -3.204232 2.529794 1.300473 22 6 0 2.417776 -1.300080 2.383190 23 6 0 -5.695330 -0.787499 -1.100851 24 6 0 3.954252 -0.573954 0.498320 25 6 0 -2.799534 3.644629 -0.422033 26 6 0 5.152426 -0.726685 1.207244 27 6 0 3.990771 -0.016997 -0.785922 28 6 0 6.357909 -0.324153 0.655482 29 6 0 5.190846 0.387037 -1.349277 30 6 0 6.380029 0.235815 -0.627369 31 6 0 7.626266 0.652446 -1.204460 32 1 0 -1.530054 -1.997428 1.061949 33 1 0 -0.313453 1.081789 1.108049 34 1 0 -1.735764 0.429447 1.952767 35 1 0 -0.160517 -2.178914 -1.666705 36 1 0 -1.815208 -2.714698 -1.308026 37 1 0 -0.436362 -3.526946 -0.546319 38 1 0 -1.012989 1.183513 -1.365900 39 1 0 -2.758179 0.034109 -2.532325 40 1 0 -5.982967 -1.275836 0.984922 41 1 0 -5.163928 -0.272671 -3.113428 42 1 0 -3.613652 2.120707 2.212681 43 1 0 3.102708 -1.306880 3.218042 44 1 0 -2.867076 4.390568 -1.200689 45 1 0 5.152890 -1.174270 2.194805 46 1 0 3.064526 0.097308 -1.336271 47 1 0 7.280876 -0.447206 1.210424 48 1 0 5.210537 0.819923 -2.342967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599732 4.266360 6.292705 0.000000 5 N 5.073781 3.507201 6.083332 2.957229 0.000000 6 N 2.560109 5.326252 8.705820 3.094897 4.811214 7 N 5.960535 4.643838 6.400497 2.824449 1.353472 8 N 7.159357 4.714847 5.975919 4.773108 2.188169 9 N 9.347971 12.814215 15.748440 9.486938 11.059487 10 C 3.851018 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106914 6.372566 2.392343 3.829927 12 C 3.663073 2.940866 6.368568 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419628 2.855130 14 C 3.920841 4.114536 6.398566 2.824127 5.019519 15 C 1.745011 4.151603 7.839120 3.014472 4.311980 16 C 5.234332 1.352219 3.588364 3.734407 3.369815 17 C 6.251441 3.613587 3.610516 2.746004 3.612746 18 C 2.534318 6.247258 9.963066 4.362962 5.656502 19 C 6.542720 2.333202 2.343813 4.864703 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586047 21 C 5.943032 3.577839 5.813138 4.189382 1.340465 22 C 1.715535 6.006716 10.147154 5.111142 5.868190 23 C 7.497852 3.587439 1.341132 4.989543 4.889723 24 C 3.981576 7.622253 11.115915 5.148984 6.607325 25 C 7.097810 5.189489 6.301250 4.032847 2.089274 26 C 4.705541 8.724341 12.422926 6.530716 7.789629 27 C 4.968965 8.021205 11.039776 4.836117 6.610039 28 C 6.079533 9.992588 13.521730 7.446643 8.795511 29 C 6.287213 9.382389 12.256664 6.008134 7.765876 30 C 6.759384 10.288711 13.447099 7.223087 8.785648 31 C 8.190407 11.681604 14.707690 8.451538 10.023934 32 H 2.775224 2.359731 6.080344 3.304499 4.075688 33 H 3.334305 3.904265 7.419158 2.568787 2.075252 34 H 3.346357 2.317426 6.386276 3.352882 2.059637 35 H 4.388041 4.965866 6.944834 2.534696 5.202588 36 H 4.787517 3.923947 5.467594 3.116686 5.151467 37 H 3.827485 4.628448 7.092632 3.850434 5.928582 38 H 5.212857 4.584345 6.350538 0.972470 2.488775 39 H 6.458629 4.491694 4.493296 2.328694 3.847241 40 H 6.949120 2.570431 2.608404 5.836232 5.085645 41 H 8.353037 5.191087 2.597651 4.752838 5.391552 42 H 5.823238 3.153851 5.825022 4.845584 2.128019 43 H 2.452409 6.815829 11.105899 6.150699 6.683685 44 H 8.043802 6.191522 6.756481 4.633571 3.130130 45 H 4.439175 8.714835 12.667200 7.041138 8.082022 46 H 4.898315 7.387767 10.111638 3.882502 5.892202 47 H 6.780116 10.858921 14.518251 8.493401 9.731974 48 H 7.108272 9.845909 12.367098 6.148675 8.027021 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980264 2.254773 0.000000 9 N 7.612601 10.698660 12.768767 0.000000 10 C 3.203516 2.980902 4.424095 10.334661 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551487 2.430230 3.603360 10.354032 1.549000 13 C 4.652253 3.361869 4.203363 11.780542 1.536038 14 C 3.034566 5.407054 6.926109 10.128084 2.553835 15 C 1.297455 4.929528 6.487760 8.869615 2.547015 16 C 5.509520 4.205693 4.390068 12.886120 2.574283 17 C 5.475842 3.643990 4.509534 12.167822 2.548439 18 C 1.379295 6.027230 7.802867 6.864821 4.411315 19 C 6.842395 5.099839 4.860423 14.184475 3.864204 20 C 6.815352 4.634447 4.967504 13.524030 3.842684 21 C 6.049427 2.199936 1.323639 12.301691 3.533943 22 C 2.314179 6.502387 7.985304 7.766082 4.791726 23 C 7.380688 5.253370 5.111322 14.449862 4.328415 24 C 2.458250 6.739023 8.670069 5.389328 5.516182 25 C 6.440831 1.321879 1.355371 11.803482 4.085033 26 C 3.736041 7.974652 9.821670 4.831790 6.818995 27 C 2.841443 6.462271 8.566778 4.832301 5.547212 28 C 4.873870 8.821483 10.748215 3.509339 7.912318 29 C 4.224034 7.476143 9.610359 3.509752 6.841424 30 C 5.069689 8.600142 10.652744 2.595174 7.922882 31 C 6.470819 9.731190 11.799431 1.160002 9.244384 32 H 3.327966 4.961005 5.978793 10.940197 2.140744 33 H 2.964167 2.720438 4.198896 9.368980 2.164731 34 H 3.991391 3.305040 3.917085 10.998402 2.197746 35 H 2.808524 5.334667 7.110548 9.347449 2.830016 36 H 4.068647 5.512391 6.830458 11.091865 2.771330 37 H 3.274992 6.411618 7.883660 10.194436 3.500353 38 H 3.769551 1.992457 4.082285 9.653251 1.934935 39 H 5.247113 3.539394 4.825761 11.464118 2.713513 40 H 7.577890 5.922794 5.388324 15.027506 4.725740 41 H 7.554825 5.217772 5.568723 13.929974 4.711417 42 H 6.375446 3.227746 2.152861 12.897769 3.925032 43 H 3.356744 7.350515 8.732726 7.730678 5.807874 44 H 7.161971 2.101102 2.150413 12.002093 4.923946 45 H 4.091002 8.431175 10.131658 5.633758 7.126147 46 H 2.472616 5.647165 7.818106 5.649926 4.744632 47 H 5.836506 9.802510 11.669812 3.492125 8.900166 48 H 4.856455 7.560700 9.749127 3.492492 7.154456 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837531 4.492081 17 C 3.567252 3.638340 1.394849 3.628517 4.912767 18 C 3.672808 4.411986 5.890262 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860641 5.831851 20 C 4.744808 4.797880 2.438521 4.689568 6.168728 21 C 4.829819 2.528380 3.456449 6.032858 5.414212 22 C 3.915454 4.551346 6.182100 4.770530 2.436309 23 C 5.075543 5.073220 2.792477 5.193529 6.529441 24 C 4.941083 5.523950 7.021228 5.352804 3.585983 25 C 5.612395 3.475188 4.082789 6.531284 6.171787 26 C 6.160066 6.703443 8.326688 6.588499 4.722493 27 C 5.226078 5.710776 7.009145 5.442422 4.126578 28 C 7.353981 7.817162 9.424486 7.674115 5.972499 29 C 6.587467 6.981198 8.277656 6.710308 5.511266 30 C 7.538429 7.938874 9.403980 7.727851 6.302862 31 C 8.919136 9.262532 10.705727 9.041854 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624639 34 H 2.746492 1.088993 2.863170 4.224694 3.072732 35 H 2.167598 4.191680 3.541383 1.090545 2.755716 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163664 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424312 2.713550 3.780871 3.754884 39 H 3.755001 3.880103 2.130443 3.634369 4.939087 40 H 5.160538 5.068033 3.424298 5.641059 6.474509 41 H 5.625920 5.705839 3.422496 5.392470 7.024417 42 H 4.988064 2.864140 3.752885 6.272106 5.569382 43 H 4.950297 5.421944 7.181670 5.813769 3.495943 44 H 6.467501 4.458298 4.880759 7.254569 7.021125 45 H 6.338516 6.921064 8.607439 6.861609 4.845913 46 H 4.583213 5.063621 6.148114 4.728118 3.726667 47 H 8.289255 8.742858 10.415735 8.629924 6.866032 48 H 7.054675 7.380733 8.513480 7.064936 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796805 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512650 4.146258 6.839436 4.231984 4.779351 22 C 6.655691 7.280752 1.367527 8.011136 8.550961 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900715 7.769912 1.475711 9.254221 9.142748 25 C 4.684825 4.171945 7.311835 5.296242 4.834835 26 C 9.124263 9.134442 2.510006 10.489528 10.501684 27 C 8.073998 7.529423 2.484057 9.380441 8.907530 28 C 10.313603 10.123244 3.780473 11.671554 11.503343 29 C 9.392817 8.694984 3.763681 10.681035 10.061432 30 C 10.435247 9.928397 4.269682 11.759943 11.305612 31 C 11.782998 11.147784 5.704832 13.092674 12.514532 32 H 2.751529 3.851419 4.310060 3.981733 4.821659 33 H 4.138269 4.472277 3.620152 5.461276 5.724231 34 H 2.923651 4.159919 4.699413 4.202542 5.157467 35 H 4.563980 3.834153 4.110208 5.585840 4.990179 36 H 3.375098 3.006838 5.356554 4.162111 3.855512 37 H 4.556884 4.632057 4.321605 5.525395 5.585750 38 H 3.997444 2.872092 4.913255 5.045397 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413926 4.632980 7.091052 4.060346 5.146442 43 H 7.572998 8.317817 2.212377 8.918185 9.575195 44 H 5.569292 4.710967 8.037666 6.064270 5.265056 45 H 9.262123 9.535482 2.740314 10.628007 10.875575 46 H 7.297112 6.558669 2.673345 8.561387 7.928415 47 H 11.252924 11.158227 4.654763 12.618532 12.536043 48 H 9.718182 8.765726 4.630847 10.952549 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793366 8.844420 0.000000 24 C 7.843506 2.537864 9.783526 0.000000 25 C 2.091330 7.716200 5.337620 8.016053 0.000000 26 C 8.969229 3.031491 11.090753 1.400543 9.219359 27 C 7.912475 3.763493 9.721801 1.400290 7.723222 28 C 9.999778 4.411583 12.189338 2.421708 10.038478 29 C 9.060348 4.946472 10.952172 2.422041 8.678586 30 C 10.041762 5.207869 12.127888 2.794155 9.794211 31 C 11.273811 6.619060 13.399593 4.229327 10.874863 32 H 4.832754 4.221058 4.846768 5.693994 5.970476 33 H 3.238880 3.841731 6.110488 4.618069 3.884571 34 H 2.644493 4.519781 5.146231 5.958063 4.136263 35 H 6.343522 4.880737 5.735013 4.918796 6.513621 36 H 6.019830 5.791750 4.337322 6.413450 6.495761 37 H 6.910560 4.656937 5.955570 5.393415 7.551921 38 H 3.704533 5.656329 5.087186 5.589051 3.184293 39 H 4.595405 7.261740 3.369126 7.389945 4.182212 40 H 4.722686 8.516351 2.161401 9.973853 6.027001 41 H 5.583614 9.420754 2.144272 9.812069 5.308409 42 H 1.080324 6.936064 4.875504 8.214220 3.150689 43 H 7.627229 1.079887 9.814686 2.942651 8.520801 44 H 3.135597 8.553205 5.900963 8.606022 1.080414 45 H 9.184847 2.744479 11.344374 2.162215 9.659745 46 H 7.222654 4.025589 8.807575 2.146609 6.914226 47 H 10.899914 5.074694 13.184829 3.404348 11.001032 48 H 9.327735 5.884767 11.093448 3.405004 8.708053 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527960 8.391102 33 H 5.758146 4.829162 6.832904 6.067820 6.966352 34 H 7.024216 6.363406 8.231550 7.673540 8.518257 35 H 6.212561 4.762652 7.163978 5.943227 7.049105 36 H 7.669856 6.423361 8.738988 7.662065 8.736746 37 H 6.492380 5.654791 7.606861 6.901411 7.786407 38 H 6.948544 5.178341 7.790326 6.254775 7.490012 39 H 8.782987 6.971432 9.664033 8.044325 9.336830 40 H 11.151142 10.207645 12.381901 11.535498 12.558991 41 H 11.193815 9.449401 12.122709 10.524675 11.819560 42 H 9.271605 8.449181 10.384327 9.654654 10.558995 43 H 2.929382 4.299323 4.257794 5.300007 5.282796 44 H 9.813094 8.162642 10.524938 8.998913 10.153799 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280771 3.311166 0.000000 34 H 9.882582 2.593375 1.778220 0.000000 35 H 8.298449 3.058451 4.284254 4.731334 0.000000 36 H 10.024461 2.492503 4.744048 4.530422 1.775870 37 H 9.105297 2.474290 4.898212 4.856637 1.774414 38 H 8.657068 4.034873 2.572959 3.479162 3.481824 39 H 10.487243 4.307464 4.508508 4.617107 3.520599 40 H 13.918437 4.511659 6.141412 4.677974 6.461238 41 H 12.964916 5.797724 6.571342 6.157240 5.546249 42 H 11.839274 4.756533 3.631924 2.540547 6.742442 43 H 6.622693 5.156362 4.672041 5.294012 5.938841 44 H 11.139290 6.907507 4.774859 5.187931 7.120443 45 H 4.583611 6.828081 6.012633 7.077009 6.644763 46 H 4.597285 5.590129 4.284232 5.828453 3.961221 47 H 2.675854 8.947499 7.747397 9.089522 8.164008 48 H 2.675816 8.060179 6.518631 8.176607 6.188584 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153417 4.692139 2.393192 0.000000 40 H 4.969723 6.178756 6.022910 4.948357 0.000000 41 H 4.520718 6.287307 4.733352 2.493877 4.298097 42 H 6.245872 7.042957 4.521949 5.253647 4.319439 43 H 6.830310 5.623533 6.644813 8.319554 9.356136 44 H 7.183505 8.308044 3.708117 4.556736 6.825965 45 H 7.949662 6.654967 7.500389 9.294674 11.201850 46 H 5.632049 5.100535 4.219816 5.944614 9.440900 47 H 9.706846 8.492745 8.836566 10.724853 13.291615 48 H 7.932574 7.349196 6.310240 8.009607 11.864298 41 42 43 44 45 41 H 0.000000 42 H 6.041445 0.000000 43 H 10.463956 7.607141 0.000000 44 H 5.538944 4.166622 9.360792 0.000000 45 H 11.637309 9.365333 2.295179 10.335215 0.000000 46 H 8.426305 7.828618 4.766022 7.323549 4.294959 47 H 13.175709 11.237858 4.714516 11.497759 2.454782 48 H 10.460253 10.015602 6.315936 8.905174 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976142576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554984019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1382 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2048 93. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000003528 -0.000002359 2 9 0.000000394 -0.000002285 -0.000000337 3 9 -0.000000411 0.000002033 0.000000448 4 8 -0.000000373 0.000001740 0.000000555 5 7 -0.000000031 -0.000000889 0.000003326 6 7 -0.000000110 -0.000000507 -0.000001542 7 7 0.000000143 0.000000584 0.000004057 8 7 0.000000291 -0.000000950 0.000005699 9 7 -0.000000488 0.000001901 -0.000000540 10 6 -0.000000025 0.000000159 0.000000301 11 6 0.000000047 -0.000000376 -0.000001787 12 6 0.000000271 -0.000001355 0.000001409 13 6 -0.000000134 0.000000669 0.000000210 14 6 -0.000000292 0.000001143 -0.000003138 15 6 0.000000288 -0.000001158 -0.000001901 16 6 0.000000260 -0.000000528 -0.000000034 17 6 -0.000000455 0.000002451 0.000000539 18 6 0.000000272 -0.000001436 -0.000001746 19 6 -0.000000162 -0.000000158 -0.000000107 20 6 -0.000000445 0.000002884 0.000000677 21 6 0.000000469 -0.000001611 0.000004327 22 6 0.000000570 -0.000003340 -0.000002148 23 6 -0.000000153 0.000001569 0.000000547 24 6 0.000000140 -0.000000871 -0.000001566 25 6 0.000000037 0.000000600 0.000005693 26 6 0.000000304 -0.000001746 -0.000002094 27 6 -0.000000198 0.000000929 -0.000000908 28 6 0.000000011 -0.000001129 -0.000001770 29 6 -0.000000235 0.000001560 -0.000000490 30 6 -0.000000123 0.000000662 -0.000001140 31 6 -0.000000094 0.000001404 -0.000000833 32 1 0.000000209 -0.000001446 -0.000002138 33 1 0.000000298 -0.000001465 0.000001625 34 1 0.000000447 -0.000002557 0.000001084 35 1 -0.000000460 0.000002180 -0.000002701 36 1 -0.000000385 0.000001751 -0.000003071 37 1 -0.000000216 0.000000701 -0.000004486 38 1 -0.000000222 0.000001847 0.000001919 39 1 -0.000000560 0.000003420 0.000000830 40 1 0.000000241 -0.000001179 -0.000000157 41 1 -0.000000739 0.000004260 0.000000965 42 1 0.000000537 -0.000002832 0.000003772 43 1 0.000000739 -0.000004405 -0.000002351 44 1 -0.000000160 0.000001650 0.000006615 45 1 0.000000486 -0.000003068 -0.000002598 46 1 -0.000000295 0.000001628 -0.000000482 47 1 0.000000296 -0.000001825 -0.000002138 48 1 -0.000000519 0.000002919 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006615 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000042 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 103 DE= -7.73D-12 DEPred=-2.34D-11 R= 3.30D-01 Trust test= 3.30D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 Eigenvalues --- 0.00192 0.00305 0.00357 0.00503 0.00573 Eigenvalues --- 0.00634 0.00911 0.01207 0.01475 0.01607 Eigenvalues --- 0.01700 0.01866 0.01958 0.02083 0.02101 Eigenvalues --- 0.02147 0.02161 0.02165 0.02197 0.02209 Eigenvalues --- 0.02211 0.02214 0.02240 0.02249 0.02271 Eigenvalues --- 0.02276 0.02287 0.02308 0.02332 0.02475 Eigenvalues --- 0.02519 0.02663 0.02849 0.03616 0.03895 Eigenvalues --- 0.04975 0.05189 0.05293 0.05562 0.05615 Eigenvalues --- 0.05693 0.06011 0.06515 0.06563 0.06936 Eigenvalues --- 0.07640 0.08351 0.08466 0.09321 0.12337 Eigenvalues --- 0.14661 0.15049 0.15480 0.15876 0.15974 Eigenvalues --- 0.15986 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16037 0.16081 0.16167 0.16432 0.16918 Eigenvalues --- 0.17601 0.19501 0.21290 0.21917 0.22155 Eigenvalues --- 0.22820 0.23118 0.23282 0.23904 0.24086 Eigenvalues --- 0.24176 0.24717 0.24837 0.25006 0.25207 Eigenvalues --- 0.25480 0.25872 0.26029 0.26563 0.27237 Eigenvalues --- 0.28442 0.28985 0.29868 0.30764 0.32064 Eigenvalues --- 0.32570 0.32667 0.33956 0.34515 0.34519 Eigenvalues --- 0.34571 0.34649 0.34771 0.34889 0.35082 Eigenvalues --- 0.35458 0.35491 0.35545 0.35596 0.35637 Eigenvalues --- 0.35733 0.35816 0.36046 0.36075 0.36275 Eigenvalues --- 0.36500 0.40202 0.41589 0.41831 0.42618 Eigenvalues --- 0.43065 0.43587 0.44131 0.45982 0.46216 Eigenvalues --- 0.46517 0.46793 0.47535 0.47749 0.47811 Eigenvalues --- 0.48042 0.48987 0.49453 0.50074 0.52122 Eigenvalues --- 0.52472 0.53559 0.55238 0.56419 0.61413 Eigenvalues --- 0.64009 0.65514 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.33319410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51549 0.48451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 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-0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 -0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.737959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700880 2.596250 2 9 0 -3.549674 -1.000750 1.766269 3 9 0 -6.991791 -0.957075 -1.399292 4 8 0 -0.814824 0.236778 -1.265389 5 7 0 -2.119580 2.019192 0.700778 6 7 0 1.555879 -1.052531 0.249816 7 7 0 -1.849185 2.725834 -0.421465 8 7 0 -3.659171 3.572172 0.623363 9 7 0 8.633508 0.989663 -1.670678 10 6 0 -1.514224 -0.222246 -0.134406 11 6 0 -0.878658 -1.580656 0.289012 12 6 0 -1.367557 0.817609 1.004274 13 6 0 -2.998775 -0.433038 -0.467702 14 6 0 -0.818998 -2.561784 -0.886269 15 6 0 0.489607 -1.408121 0.897897 16 6 0 -3.943030 -0.806595 0.487179 17 6 0 -3.470917 -0.247083 -1.766973 18 6 0 2.659173 -0.984096 1.074749 19 6 0 -5.286094 -0.988993 0.207892 20 6 0 -4.810048 -0.419442 -2.100334 21 6 0 -3.204241 2.529788 1.300484 22 6 0 2.417776 -1.300077 2.383189 23 6 0 -5.695329 -0.787497 -1.100856 24 6 0 3.954254 -0.573955 0.498318 25 6 0 -2.799541 3.644631 -0.422015 26 6 0 5.152423 -0.726648 1.207259 27 6 0 3.990780 -0.017040 -0.785941 28 6 0 6.357908 -0.324121 0.655494 29 6 0 5.190855 0.386990 -1.349298 30 6 0 6.380034 0.235806 -0.627375 31 6 0 7.626271 0.652433 -1.204467 32 1 0 -1.530051 -1.997431 1.061944 33 1 0 -0.313460 1.081790 1.108060 34 1 0 -1.735772 0.429440 1.952771 35 1 0 -0.160515 -2.178901 -1.666712 36 1 0 -1.815205 -2.714690 -1.308034 37 1 0 -0.436357 -3.526939 -0.546332 38 1 0 -1.012989 1.183524 -1.365889 39 1 0 -2.758178 0.034128 -2.532322 40 1 0 -5.982967 -1.275850 0.984912 41 1 0 -5.163926 -0.272652 -3.113429 42 1 0 -3.613664 2.120696 2.212689 43 1 0 3.102707 -1.306880 3.218042 44 1 0 -2.867082 4.390574 -1.200669 45 1 0 5.152884 -1.174200 2.194835 46 1 0 3.064539 0.097237 -1.336303 47 1 0 7.280871 -0.447144 1.210450 48 1 0 5.210551 0.819844 -2.343002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599729 4.266360 6.292705 0.000000 5 N 5.073777 3.507205 6.083329 2.957228 0.000000 6 N 2.560109 5.326254 8.705822 3.094899 4.811221 7 N 5.960529 4.643842 6.400497 2.824448 1.353472 8 N 7.159353 4.714853 5.975915 4.773106 2.188169 9 N 9.347973 12.814221 15.748441 9.486942 11.059504 10 C 3.851016 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372567 2.392343 3.829927 12 C 3.663069 2.940868 6.368566 2.407124 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855129 14 C 3.920844 4.114532 6.398566 2.824127 5.019518 15 C 1.745011 4.151603 7.839122 3.014471 4.311981 16 C 5.234332 1.352219 3.588365 3.734407 3.369816 17 C 6.251441 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247260 9.963068 4.362962 5.656507 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943028 3.577845 5.813134 4.189381 1.340465 22 C 1.715535 6.006717 10.147155 5.111140 5.868190 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622256 11.115917 5.148986 6.607334 25 C 7.097804 5.189495 6.301248 4.032845 2.089274 26 C 4.705541 8.724341 12.422928 6.530713 7.789621 27 C 4.968967 8.021216 11.039779 4.836127 6.610073 28 C 6.079533 9.992588 13.521731 7.446642 8.795508 29 C 6.287215 9.382400 12.256666 6.008143 7.765910 30 C 6.759386 10.288717 13.447100 7.223091 8.785664 31 C 8.190408 11.681610 14.707691 8.451542 10.023951 32 H 2.775224 2.359729 6.080347 3.304500 4.075689 33 H 3.334298 3.904266 7.419156 2.568788 2.075252 34 H 3.346355 2.317427 6.386273 3.352882 2.059637 35 H 4.388044 4.965862 6.944832 2.534696 5.202588 36 H 4.787520 3.923940 5.467594 3.116688 5.151466 37 H 3.827490 4.628444 7.092634 3.850434 5.928582 38 H 5.212851 4.584347 6.350539 0.972470 2.488774 39 H 6.458629 4.491694 4.493296 2.328694 3.847236 40 H 6.949120 2.570430 2.608405 5.836232 5.085645 41 H 8.353038 5.191087 2.597650 4.752837 5.391546 42 H 5.823237 3.153857 5.825017 4.845583 2.128019 43 H 2.452409 6.815830 11.105900 6.150697 6.683685 44 H 8.043796 6.191528 6.756480 4.633570 3.130130 45 H 4.439174 8.714831 12.667203 7.041133 8.081998 46 H 4.898318 7.387783 10.111642 3.882519 5.892257 47 H 6.780115 10.858918 14.518252 8.493397 9.731960 48 H 7.108275 9.845923 12.367100 6.148687 8.027069 6 7 8 9 10 6 N 0.000000 7 N 5.130412 0.000000 8 N 6.980270 2.254773 0.000000 9 N 7.612601 10.698676 12.768787 0.000000 10 C 3.203519 2.980902 4.424095 10.334666 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551494 2.430230 3.603360 10.354046 1.549000 13 C 4.652255 3.361870 4.203362 11.780545 1.536038 14 C 3.034564 5.407053 6.926109 10.128077 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509521 4.205695 4.390071 12.886124 2.574282 17 C 5.475844 3.643987 4.509529 12.167823 2.548439 18 C 1.379295 6.027232 7.802871 6.864821 4.411317 19 C 6.842397 5.099841 4.860424 14.184479 3.864204 20 C 6.815353 4.634444 4.967497 13.524030 3.842684 21 C 6.049434 2.199937 1.323639 12.301711 3.533943 22 C 2.314179 6.502384 7.985305 7.766084 4.791725 23 C 7.380689 5.253369 5.111319 14.449863 4.328415 24 C 2.458250 6.739029 8.670078 5.389328 5.516185 25 C 6.440836 1.321879 1.355371 11.803500 4.085033 26 C 3.736044 7.974641 9.821659 4.831790 6.818993 27 C 2.841439 6.462305 8.566815 4.832301 5.547222 28 C 4.873872 8.821476 10.748209 3.509340 7.912318 29 C 4.224031 7.476177 9.610397 3.509752 6.841434 30 C 5.069689 8.600156 10.652761 2.595174 7.922887 31 C 6.470819 9.731205 11.799450 1.160001 9.244389 32 H 3.327965 4.961006 5.978794 10.940196 2.140744 33 H 2.964175 2.720437 4.198895 9.368997 2.164732 34 H 3.991398 3.305040 3.917085 10.998418 2.197746 35 H 2.808523 5.334666 7.110546 9.347441 2.830015 36 H 4.068645 5.512391 6.830457 11.091859 2.771330 37 H 3.274988 6.411618 7.883660 10.194425 3.500353 38 H 3.769553 1.992456 4.082284 9.653257 1.934936 39 H 5.247115 3.539388 4.825753 11.464118 2.713513 40 H 7.577891 5.922797 5.388327 15.027509 4.725740 41 H 7.554827 5.217768 5.568714 13.929974 4.711417 42 H 6.375454 3.227746 2.152861 12.897791 3.925032 43 H 3.356744 7.350512 8.732726 7.730682 5.807873 44 H 7.161975 2.101102 2.150413 12.002111 4.923946 45 H 4.091008 8.431148 10.131628 5.633758 7.126143 46 H 2.472609 5.647223 7.818167 5.649925 4.744649 47 H 5.836509 9.802492 11.669793 3.492126 8.900163 48 H 4.856451 7.560751 9.749184 3.492491 7.154470 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492081 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411991 5.890263 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860638 5.831852 20 C 4.744810 4.797878 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414214 22 C 3.915454 4.551346 6.182100 4.770531 2.436309 23 C 5.075544 5.073219 2.792477 5.193529 6.529442 24 C 4.941083 5.523959 7.021230 5.352802 3.585983 25 C 5.612395 3.475188 4.082789 6.531283 6.171787 26 C 6.160069 6.703438 8.326688 6.588509 4.722496 27 C 5.226074 5.710804 7.009152 5.442403 4.126576 28 C 7.353984 7.817160 9.424486 7.674122 5.972501 29 C 6.587464 6.981225 8.277663 6.710290 5.511265 30 C 7.538429 7.938887 9.403983 7.727845 6.302862 31 C 8.919136 9.262546 10.705731 9.041848 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624641 34 H 2.746493 1.088993 2.863169 4.224695 3.072735 35 H 2.167598 4.191680 3.541381 1.090545 2.755717 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780872 3.754882 39 H 3.755004 3.880101 2.130443 3.634373 4.939088 40 H 5.160537 5.068033 3.424298 5.641056 6.474510 41 H 5.625923 5.705836 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752884 6.272106 5.569386 43 H 4.950297 5.421945 7.181670 5.813770 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021125 45 H 6.338523 6.921047 8.607437 6.861631 4.845918 46 H 4.583206 5.063665 6.148124 4.728084 3.726664 47 H 8.289259 8.742849 10.415734 8.629937 6.866034 48 H 7.054670 7.380769 8.513489 7.064909 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796807 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512652 4.146253 6.839442 4.231984 4.779345 22 C 6.655692 7.280752 1.367527 8.011137 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769914 1.475711 9.254223 9.142750 25 C 4.684828 4.171941 7.311838 5.296244 4.834830 26 C 9.124263 9.134442 2.510007 10.489528 10.501685 27 C 8.074006 7.529427 2.484058 9.380447 8.907532 28 C 10.313604 10.123244 3.780473 11.671554 11.503344 29 C 9.392824 8.694987 3.763681 10.681041 10.061434 30 C 10.435251 9.928399 4.269683 11.759947 11.305614 31 C 11.783002 11.147785 5.704832 13.092678 12.514533 32 H 2.751529 3.851422 4.310060 3.981735 4.821663 33 H 4.138268 4.472276 3.620158 5.461276 5.724229 34 H 2.923650 4.159917 4.699420 4.202540 5.157464 35 H 4.563977 3.834154 4.110208 5.585837 4.990178 36 H 3.375093 3.006841 5.356554 4.162107 3.855514 37 H 4.556882 4.632060 4.321604 5.525394 5.585753 38 H 3.997446 2.872093 4.913254 5.045399 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413927 4.632975 7.091060 4.060345 5.146436 43 H 7.572999 8.317817 2.212377 8.918186 9.575195 44 H 5.569296 4.710963 8.037667 6.064273 5.265052 45 H 9.262120 9.535482 2.740315 10.628006 10.875576 46 H 7.297124 6.558675 2.673346 8.561396 7.928419 47 H 11.252923 11.158226 4.654763 12.618531 12.536043 48 H 9.718192 8.765730 4.630847 10.952557 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793363 8.844421 0.000000 24 C 7.843516 2.537864 9.783528 0.000000 25 C 2.091330 7.716198 5.337618 8.016061 0.000000 26 C 8.969220 3.031489 11.090754 1.400543 9.219346 27 C 7.912511 3.763497 9.721804 1.400290 7.723259 28 C 9.999775 4.411582 12.189339 2.421708 10.038470 29 C 9.060385 4.946476 10.952175 2.422041 8.678623 30 C 10.041779 5.207870 12.127890 2.794155 9.794225 31 C 11.273830 6.619062 13.399595 4.229327 10.874880 32 H 4.832755 4.221058 4.846770 5.693994 5.970477 33 H 3.238880 3.841731 6.110487 4.618080 3.884570 34 H 2.644493 4.519784 5.146228 5.958073 4.136263 35 H 6.343521 4.880739 5.735011 4.918794 6.513620 36 H 6.019828 5.791751 4.337322 6.413448 6.495761 37 H 6.910561 4.656939 5.955571 5.393410 7.551920 38 H 3.704532 5.656324 5.087187 5.589052 3.184292 39 H 4.595399 7.261739 3.369126 7.389946 4.182205 40 H 4.722688 8.516352 2.161401 9.973855 6.027005 41 H 5.583607 9.420755 2.144272 9.812070 5.308402 42 H 1.080324 6.936068 4.875499 8.214232 3.150689 43 H 7.627230 1.079887 9.814687 2.942653 8.520798 44 H 3.135597 8.553202 5.900962 8.606029 1.080414 45 H 9.184821 2.744474 11.344375 2.162216 9.659715 46 H 7.222711 4.025594 8.807580 2.146609 6.914286 47 H 10.899899 5.074692 13.184829 3.404348 11.001012 48 H 9.327787 5.884771 11.093452 3.405004 8.708109 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149488 8.073727 7.527957 8.391102 33 H 5.758139 4.829197 6.832902 6.067853 6.966368 34 H 7.024212 6.363433 8.231551 7.673567 8.518271 35 H 6.212573 4.762631 7.163985 5.943207 7.049100 36 H 7.669866 6.423344 8.738994 7.662049 8.736742 37 H 6.492393 5.654763 7.606869 6.901384 7.786398 38 H 6.948536 5.178358 7.790320 6.254792 7.490017 39 H 8.782987 6.971435 9.664033 8.044327 9.336831 40 H 11.151142 10.207651 12.381901 11.535505 12.558995 41 H 11.193816 9.449401 12.122710 10.524675 11.819561 42 H 9.271599 8.449217 10.384326 9.654690 10.559014 43 H 2.929377 4.299330 4.257792 5.300014 5.282800 44 H 9.813080 8.162678 10.524928 8.998951 10.153812 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280788 3.311166 0.000000 34 H 9.882597 2.593375 1.778220 0.000000 35 H 8.298443 3.058451 4.284256 4.731335 0.000000 36 H 10.024455 2.492503 4.744049 4.530421 1.775870 37 H 9.105287 2.474291 4.898213 4.856637 1.774414 38 H 8.657073 4.034873 2.572958 3.479161 3.481825 39 H 10.487244 4.307468 4.508506 4.617104 3.520601 40 H 13.918441 4.511659 6.141412 4.677973 6.461234 41 H 12.964916 5.797728 6.571340 6.157237 5.546251 42 H 11.839294 4.756535 3.631925 2.540548 6.742442 43 H 6.622697 5.156362 4.672040 5.294015 5.938843 44 H 11.139307 6.907508 4.774858 5.187931 7.120442 45 H 4.583610 6.828087 6.012611 7.076994 6.644786 46 H 4.597284 5.590123 4.284289 5.828495 3.961180 47 H 2.675855 8.947502 7.747385 9.089515 8.164023 48 H 2.675816 8.060174 6.518676 8.176642 6.188553 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815873 0.000000 39 H 3.153424 4.692143 2.393191 0.000000 40 H 4.969718 6.178753 6.022912 4.948357 0.000000 41 H 4.520723 6.287311 4.733353 2.493877 4.298097 42 H 6.245871 7.042958 4.521949 5.253642 4.319440 43 H 6.830311 5.623535 6.644809 8.319553 9.356137 44 H 7.183505 8.308043 3.708116 4.556729 6.825970 45 H 7.949683 6.654998 7.500374 9.294675 11.201849 46 H 5.632018 5.100488 4.219849 5.944617 9.440909 47 H 9.706859 8.492763 8.836555 10.724853 13.291614 48 H 7.932548 7.349157 6.310266 8.009609 11.864307 41 42 43 44 45 41 H 0.000000 42 H 6.041437 0.000000 43 H 10.463956 7.607145 0.000000 44 H 5.538937 4.166622 9.360788 0.000000 45 H 11.637312 9.365310 2.295165 10.335183 0.000000 46 H 8.426306 7.828673 4.766032 7.323609 4.294959 47 H 13.175711 11.237846 4.714511 11.497736 2.454781 48 H 10.460252 10.015653 6.315945 8.905233 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972894715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551736268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2799 2611. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003525 -0.000002310 2 9 0.000000389 -0.000002270 -0.000000402 3 9 -0.000000349 0.000002025 0.000000478 4 8 -0.000000274 0.000001682 0.000000613 5 7 0.000000272 -0.000000929 0.000003289 6 7 0.000000172 -0.000000375 -0.000001623 7 7 -0.000000035 0.000000584 0.000004147 8 7 0.000000291 -0.000000730 0.000005681 9 7 -0.000000469 0.000001911 -0.000000521 10 6 -0.000000025 0.000000187 0.000000161 11 6 0.000000021 -0.000000392 -0.000001777 12 6 0.000000258 -0.000001325 0.000001525 13 6 -0.000000124 0.000000674 0.000000250 14 6 -0.000000277 0.000001165 -0.000003092 15 6 0.000000089 -0.000001270 -0.000001828 16 6 0.000000101 -0.000000572 0.000000001 17 6 -0.000000413 0.000002405 0.000000587 18 6 0.000000304 -0.000001541 -0.000001787 19 6 0.000000038 -0.000000147 0.000000050 20 6 -0.000000491 0.000002889 0.000000680 21 6 0.000000361 -0.000001649 0.000004242 22 6 0.000000547 -0.000003237 -0.000002288 23 6 -0.000000275 0.000001598 0.000000385 24 6 0.000000062 -0.000000815 -0.000001592 25 6 -0.000000015 0.000000594 0.000005647 26 6 0.000000144 -0.000001823 -0.000002115 27 6 -0.000000189 0.000000884 -0.000000703 28 6 0.000000165 -0.000001241 -0.000001581 29 6 -0.000000584 0.000001685 -0.000000672 30 6 -0.000000316 0.000000554 -0.000000947 31 6 0.000000262 0.000001517 -0.000001038 32 1 0.000000198 -0.000001400 -0.000002178 33 1 0.000000306 -0.000001496 0.000001629 34 1 0.000000473 -0.000002583 0.000001104 35 1 -0.000000436 0.000002190 -0.000002747 36 1 -0.000000378 0.000001758 -0.000003067 37 1 -0.000000218 0.000000702 -0.000004465 38 1 -0.000000278 0.000001806 0.000001933 39 1 -0.000000576 0.000003396 0.000000805 40 1 0.000000198 -0.000001162 -0.000000176 41 1 -0.000000724 0.000004241 0.000000962 42 1 0.000000585 -0.000002876 0.000003806 43 1 0.000000707 -0.000004401 -0.000002346 44 1 -0.000000147 0.000001627 0.000006632 45 1 0.000000517 -0.000003152 -0.000002683 46 1 -0.000000267 0.000001719 -0.000000443 47 1 0.000000331 -0.000001903 -0.000002210 48 1 -0.000000487 0.000003019 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 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 0.000000461 RMS 0.000000092 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= -9.09D-12 DEPred=-1.74D-11 R= 5.23D-01 Trust test= 5.23D-01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00151 0.00311 0.00382 0.00517 0.00580 Eigenvalues --- 0.00622 0.00928 0.01187 0.01486 0.01598 Eigenvalues --- 0.01711 0.01868 0.01959 0.02088 0.02102 Eigenvalues --- 0.02147 0.02161 0.02166 0.02195 0.02209 Eigenvalues --- 0.02212 0.02215 0.02240 0.02249 0.02271 Eigenvalues --- 0.02276 0.02287 0.02319 0.02330 0.02476 Eigenvalues --- 0.02521 0.02662 0.02837 0.03777 0.03887 Eigenvalues --- 0.04975 0.05165 0.05335 0.05584 0.05614 Eigenvalues --- 0.05693 0.06060 0.06539 0.06597 0.06916 Eigenvalues --- 0.07651 0.08309 0.08447 0.09328 0.12312 Eigenvalues --- 0.14585 0.14845 0.15521 0.15894 0.15954 Eigenvalues --- 0.15989 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16036 0.16087 0.16165 0.16405 0.16909 Eigenvalues --- 0.17566 0.19450 0.21618 0.21885 0.22186 Eigenvalues --- 0.22809 0.23182 0.23347 0.23879 0.24046 Eigenvalues --- 0.24204 0.24727 0.24835 0.25040 0.25262 Eigenvalues --- 0.25534 0.25901 0.26056 0.26516 0.27424 Eigenvalues --- 0.28451 0.29022 0.29928 0.30482 0.31991 Eigenvalues --- 0.32515 0.32726 0.33949 0.34517 0.34521 Eigenvalues --- 0.34567 0.34635 0.34759 0.34857 0.35130 Eigenvalues --- 0.35448 0.35492 0.35548 0.35596 0.35647 Eigenvalues --- 0.35739 0.35800 0.36042 0.36072 0.36244 Eigenvalues --- 0.36509 0.40514 0.41432 0.41847 0.42642 Eigenvalues --- 0.43060 0.43604 0.44218 0.45835 0.46066 Eigenvalues --- 0.46592 0.46819 0.47515 0.47779 0.47838 Eigenvalues --- 0.48043 0.48940 0.49943 0.50112 0.52030 Eigenvalues --- 0.52461 0.53548 0.55257 0.56406 0.61336 Eigenvalues --- 0.63777 0.65752 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.05979309D-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: 0.31133 0.68867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 -0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 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-0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02399 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 0.00000 0.00000 -0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.079832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700890 2.596249 2 9 0 -3.549671 -1.000738 1.766274 3 9 0 -6.991794 -0.957072 -1.399279 4 8 0 -0.814825 0.236767 -1.265396 5 7 0 -2.119572 2.019192 0.700766 6 7 0 1.555877 -1.052533 0.249817 7 7 0 -1.849178 2.725829 -0.421481 8 7 0 -3.659159 3.572176 0.623347 9 7 0 8.633502 0.989685 -1.670667 10 6 0 -1.514223 -0.222250 -0.134409 11 6 0 -0.878660 -1.580660 0.289014 12 6 0 -1.367551 0.817610 1.004265 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819002 -2.561792 -0.886265 15 6 0 0.489606 -1.408125 0.897897 16 6 0 -3.943029 -0.806589 0.487184 17 6 0 -3.470920 -0.247091 -1.766972 18 6 0 2.659172 -0.984100 1.074750 19 6 0 -5.286095 -0.988985 0.207901 20 6 0 -4.810052 -0.419449 -2.100329 21 6 0 -3.204230 2.529794 1.300473 22 6 0 2.417776 -1.300086 2.383188 23 6 0 -5.695331 -0.787496 -1.100847 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799532 3.644628 -0.422034 26 6 0 5.152424 -0.726676 1.207249 27 6 0 3.990772 -0.017007 -0.785925 28 6 0 6.357908 -0.324142 0.655487 29 6 0 5.190847 0.387028 -1.349280 30 6 0 6.380029 0.235817 -0.627368 31 6 0 7.626266 0.652450 -1.204458 32 1 0 -1.530054 -1.997430 1.061947 33 1 0 -0.313453 1.081788 1.108048 34 1 0 -1.735764 0.429446 1.952765 35 1 0 -0.160518 -2.178913 -1.666708 36 1 0 -1.815208 -2.714697 -1.308029 37 1 0 -0.436363 -3.526946 -0.546324 38 1 0 -1.012988 1.183513 -1.365900 39 1 0 -2.758182 0.034113 -2.532324 40 1 0 -5.982966 -1.275836 0.984925 41 1 0 -5.163932 -0.272664 -3.113425 42 1 0 -3.613652 2.120708 2.212680 43 1 0 3.102708 -1.306890 3.218040 44 1 0 -2.867073 4.390567 -1.200690 45 1 0 5.152888 -1.174253 2.194813 46 1 0 3.064528 0.097290 -1.336278 47 1 0 7.280874 -0.447187 1.210433 48 1 0 5.210539 0.819908 -2.342972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599734 4.266360 6.292705 0.000000 5 N 5.073785 3.507203 6.083329 2.957228 0.000000 6 N 2.560109 5.326250 8.705821 3.094898 4.811214 7 N 5.960537 4.643840 6.400496 2.824448 1.353472 8 N 7.159360 4.714850 5.975915 4.773106 2.188169 9 N 9.347972 12.814213 15.748441 9.486939 11.059484 10 C 3.851020 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372567 2.392344 3.829927 12 C 3.663076 2.940866 6.368566 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855128 14 C 3.920840 4.114535 6.398568 2.824126 5.019518 15 C 1.745011 4.151602 7.839121 3.014473 4.311980 16 C 5.234331 1.352219 3.588365 3.734407 3.369815 17 C 6.251443 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247256 9.963067 4.362964 5.656503 19 C 6.542719 2.333202 2.343813 4.864702 4.395329 20 C 7.400209 4.108172 2.353828 4.133954 4.586043 21 C 5.943035 3.577842 5.813135 4.189381 1.340465 22 C 1.715535 6.006714 10.147154 5.111144 5.868192 23 C 7.497852 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622251 11.115916 5.148986 6.607324 25 C 7.097813 5.189492 6.301247 4.032845 2.089274 26 C 4.705541 8.724338 12.422927 6.530716 7.789624 27 C 4.968966 8.021205 11.039778 4.836120 6.610043 28 C 6.079533 9.992584 13.521731 7.446644 8.795506 29 C 6.287214 9.382389 12.256666 6.008137 7.765879 30 C 6.759385 10.288709 13.447100 7.223088 8.785647 31 C 8.190407 11.681602 14.707692 8.451539 10.023932 32 H 2.775223 2.359730 6.080345 3.304500 4.075689 33 H 3.334309 3.904265 7.419157 2.568788 2.075252 34 H 3.346361 2.317425 6.386273 3.352882 2.059637 35 H 4.388040 4.965865 6.944836 2.534695 5.202587 36 H 4.787516 3.923946 5.467597 3.116685 5.151466 37 H 3.827483 4.628447 7.092635 3.850434 5.928582 38 H 5.212859 4.584346 6.350539 0.972470 2.488774 39 H 6.458631 4.491694 4.493296 2.328693 3.847237 40 H 6.949118 2.570430 2.608405 5.836231 5.085644 41 H 8.353038 5.191087 2.597650 4.752837 5.391547 42 H 5.823243 3.153854 5.825017 4.845584 2.128019 43 H 2.452409 6.815827 11.105899 6.150703 6.683689 44 H 8.043805 6.191525 6.756479 4.633569 3.130130 45 H 4.439174 8.714831 12.667201 7.041138 8.082014 46 H 4.898316 7.387768 10.111640 3.882506 5.892211 47 H 6.780116 10.858917 14.518252 8.493401 9.731966 48 H 7.108273 9.845909 12.367099 6.148677 8.027026 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980263 2.254773 0.000000 9 N 7.612601 10.698656 12.768762 0.000000 10 C 3.203516 2.980902 4.424095 10.334660 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551487 2.430230 3.603360 10.354030 1.549000 13 C 4.652254 3.361869 4.203362 11.780542 1.536038 14 C 3.034567 5.407052 6.926109 10.128085 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205694 4.390069 12.886119 2.574282 17 C 5.475844 3.643987 4.509530 12.167823 2.548439 18 C 1.379295 6.027230 7.802867 6.864821 4.411316 19 C 6.842395 5.099839 4.860422 14.184475 3.864204 20 C 6.815353 4.634445 4.967498 13.524031 3.842684 21 C 6.049427 2.199937 1.323639 12.301688 3.533943 22 C 2.314179 6.502389 7.985307 7.766083 4.791727 23 C 7.380689 5.253369 5.111319 14.449863 4.328415 24 C 2.458250 6.739021 8.670067 5.389328 5.516182 25 C 6.440830 1.321879 1.355371 11.803477 4.085033 26 C 3.736042 7.974646 9.821663 4.831790 6.818994 27 C 2.841442 6.462274 8.566781 4.832301 5.547213 28 C 4.873871 8.821476 10.748208 3.509340 7.912317 29 C 4.224033 7.476145 9.610361 3.509752 6.841425 30 C 5.069689 8.600140 10.652741 2.595174 7.922882 31 C 6.470819 9.731186 11.799428 1.160001 9.244384 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964166 2.720438 4.198895 9.368978 2.164732 34 H 3.991390 3.305040 3.917085 10.998401 2.197746 35 H 2.808525 5.334665 7.110546 9.347450 2.830015 36 H 4.068647 5.512390 6.830457 11.091867 2.771330 37 H 3.274993 6.411617 7.883660 10.194438 3.500353 38 H 3.769551 1.992455 4.082284 9.653249 1.934936 39 H 5.247115 3.539389 4.825755 11.464120 2.713513 40 H 7.577889 5.922795 5.388324 15.027505 4.725740 41 H 7.554828 5.217769 5.568716 13.929977 4.711417 42 H 6.375446 3.227746 2.152861 12.897766 3.925033 43 H 3.356744 7.350518 8.732730 7.730679 5.807875 44 H 7.161969 2.101102 2.150413 12.002088 4.923946 45 H 4.091004 8.431167 10.131647 5.633759 7.126146 46 H 2.472614 5.647174 7.818116 5.649925 4.744635 47 H 5.836507 9.802501 11.669802 3.492126 8.900164 48 H 4.856454 7.560705 9.749132 3.492492 7.154458 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837531 4.492080 17 C 3.567253 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411986 5.890262 4.293295 2.217677 19 C 4.447712 4.387820 2.448947 4.860642 5.831851 20 C 4.744809 4.797879 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414213 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193531 6.529442 24 C 4.941083 5.523949 7.021228 5.352805 3.585983 25 C 5.612395 3.475188 4.082788 6.531283 6.171787 26 C 6.160067 6.703439 8.326688 6.588504 4.722494 27 C 5.226077 5.710779 7.009146 5.442419 4.126577 28 C 7.353982 7.817158 9.424486 7.674119 5.972500 29 C 6.587467 6.981200 8.277657 6.710306 5.511266 30 C 7.538429 7.938873 9.403980 7.727852 6.302862 31 C 8.919137 9.262530 10.705727 9.041855 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072732 35 H 2.167598 4.191679 3.541383 1.090545 2.755717 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780871 3.754884 39 H 3.755003 3.880101 2.130443 3.634371 4.939089 40 H 5.160538 5.068032 3.424298 5.641060 6.474508 41 H 5.625922 5.705837 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752885 6.272107 5.569384 43 H 4.950297 5.421947 7.181671 5.813769 3.495943 44 H 6.467500 4.458298 4.880759 7.254568 7.021125 45 H 6.338518 6.921058 8.607438 6.861616 4.845915 46 H 4.583211 5.063628 6.148116 4.728111 3.726666 47 H 8.289256 8.742852 10.415734 8.629929 6.866033 48 H 7.054674 7.380736 8.513481 7.064931 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796807 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512650 4.146255 6.839436 4.231983 4.779346 22 C 6.655690 7.280753 1.367527 8.011135 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769914 1.475711 9.254221 9.142750 25 C 4.684826 4.171942 7.311835 5.296242 4.834831 26 C 9.124262 9.134443 2.510006 10.489527 10.501685 27 C 8.073999 7.529425 2.484058 9.380442 8.907532 28 C 10.313602 10.123245 3.780473 11.671553 11.503345 29 C 9.392817 8.694986 3.763681 10.681036 10.061435 30 C 10.435247 9.928399 4.269682 11.759943 11.305614 31 C 11.782998 11.147786 5.704832 13.092674 12.514534 32 H 2.751528 3.851420 4.310059 3.981733 4.821660 33 H 4.138268 4.472276 3.620152 5.461276 5.724229 34 H 2.923650 4.159917 4.699414 4.202540 5.157465 35 H 4.563980 3.834156 4.110209 5.585841 4.990181 36 H 3.375098 3.006840 5.356555 4.162112 3.855515 37 H 4.556884 4.632059 4.321606 5.525396 5.585753 38 H 3.997446 2.872093 4.913255 5.045398 4.186475 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413926 4.632977 7.091053 4.060344 5.146438 43 H 7.572997 8.317819 2.212377 8.918184 9.575196 44 H 5.569294 4.710963 8.037665 6.064270 5.265052 45 H 9.262121 9.535483 2.740314 10.628006 10.875576 46 H 7.297114 6.558672 2.673345 8.561389 7.928418 47 H 11.252922 11.158228 4.654763 12.618530 12.536044 48 H 9.718183 8.765728 4.630847 10.952551 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793363 8.844420 0.000000 24 C 7.843505 2.537864 9.783527 0.000000 25 C 2.091330 7.716202 5.337617 8.016052 0.000000 26 C 8.969223 3.031490 11.090753 1.400543 9.219353 27 C 7.912478 3.763495 9.721802 1.400290 7.723226 28 C 9.999772 4.411582 12.189339 2.421708 10.038470 29 C 9.060351 4.946473 10.952173 2.422041 8.678588 30 C 10.041759 5.207869 12.127889 2.794155 9.794207 31 C 11.273808 6.619061 13.399594 4.229327 10.874860 32 H 4.832755 4.221058 4.846768 5.693994 5.970477 33 H 3.238880 3.841734 6.110487 4.618069 3.884570 34 H 2.644493 4.519784 5.146228 5.958062 4.136263 35 H 6.343522 4.880738 5.735015 4.918798 6.513619 36 H 6.019830 5.791750 4.337324 6.413451 6.495760 37 H 6.910561 4.656936 5.955572 5.393416 7.551920 38 H 3.704532 5.656330 5.087187 5.589050 3.184291 39 H 4.595401 7.261742 3.369127 7.389947 4.182206 40 H 4.722686 8.516349 2.161401 9.973852 6.027002 41 H 5.583609 9.420756 2.144272 9.812072 5.308404 42 H 1.080324 6.936067 4.875500 8.214220 3.150689 43 H 7.627233 1.079887 9.814686 2.942652 8.520804 44 H 3.135597 8.553207 5.900961 8.606021 1.080414 45 H 9.184838 2.744477 11.344374 2.162215 9.659735 46 H 7.222663 4.025591 8.807577 2.146609 6.914235 47 H 10.899905 5.074693 13.184829 3.404348 11.001021 48 H 9.327740 5.884768 11.093450 3.405004 8.708059 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149490 8.073725 7.527959 8.391102 33 H 5.758142 4.829166 6.832899 6.067822 6.966351 34 H 7.024212 6.363409 8.231546 7.673542 8.518256 35 H 6.212566 4.762649 7.163982 5.943225 7.049107 36 H 7.669860 6.423359 8.738992 7.662063 8.736747 37 H 6.492386 5.654786 7.606866 6.901408 7.786409 38 H 6.948541 5.178343 7.790323 6.254776 7.490010 39 H 8.782989 6.971435 9.664035 8.044327 9.336833 40 H 11.151140 10.207645 12.381899 11.535498 12.558990 41 H 11.193817 9.449403 12.122711 10.524678 11.819563 42 H 9.271600 8.449185 10.384322 9.654657 10.558994 43 H 2.929380 4.299325 4.257793 5.300009 5.282797 44 H 9.813087 8.162646 10.524930 8.998916 10.153795 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280770 3.311167 0.000000 34 H 9.882581 2.593376 1.778220 0.000000 35 H 8.298451 3.058451 4.284254 4.731334 0.000000 36 H 10.024462 2.492503 4.744049 4.530422 1.775871 37 H 9.105299 2.474290 4.898213 4.856638 1.774414 38 H 8.657066 4.034873 2.572958 3.479161 3.481824 39 H 10.487246 4.307465 4.508507 4.617105 3.520602 40 H 13.918436 4.511658 6.141411 4.677972 6.461239 41 H 12.964920 5.797725 6.571341 6.157237 5.546253 42 H 11.839272 4.756536 3.631925 2.540548 6.742442 43 H 6.622694 5.156362 4.672045 5.294015 5.938841 44 H 11.139286 6.907508 4.774858 5.187931 7.120441 45 H 4.583611 6.828083 6.012626 7.077003 6.644770 46 H 4.597285 5.590127 4.284241 5.828460 3.961213 47 H 2.675854 8.947499 7.747390 9.089516 8.164014 48 H 2.675816 8.060178 6.518635 8.176610 6.188579 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153420 4.692141 2.393192 0.000000 40 H 4.969724 6.178756 6.022911 4.948357 0.000000 41 H 4.520722 6.287310 4.733353 2.493877 4.298097 42 H 6.245873 7.042959 4.521949 5.253644 4.319438 43 H 6.830310 5.623532 6.644815 8.319556 9.356134 44 H 7.183503 8.308042 3.708116 4.556731 6.825967 45 H 7.949669 6.654977 7.500384 9.294676 11.201848 46 H 5.632042 5.100525 4.219821 5.944617 9.440901 47 H 9.706851 8.492753 8.836561 10.724855 13.291612 48 H 7.932570 7.349190 6.310243 8.009609 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041439 0.000000 43 H 10.463958 7.607146 0.000000 44 H 5.538938 4.166622 9.360795 0.000000 45 H 11.637312 9.365325 2.295174 10.335205 0.000000 46 H 8.426308 7.828628 4.766025 7.323558 4.294959 47 H 13.175712 11.237850 4.714514 11.497748 2.454782 48 H 10.460256 10.015607 6.315939 8.905180 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976073834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554915300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000579 -0.000003503 -0.000002307 2 9 0.000000403 -0.000002292 -0.000000357 3 9 -0.000000349 0.000002023 0.000000471 4 8 -0.000000286 0.000001655 0.000000620 5 7 0.000000226 -0.000000885 0.000003385 6 7 -0.000000078 -0.000000403 -0.000001635 7 7 -0.000000028 0.000000556 0.000004174 8 7 0.000000223 -0.000000770 0.000005739 9 7 -0.000000357 0.000001935 -0.000000579 10 6 -0.000000022 0.000000187 0.000000185 11 6 0.000000022 -0.000000393 -0.000001771 12 6 0.000000268 -0.000001348 0.000001520 13 6 -0.000000105 0.000000657 0.000000258 14 6 -0.000000273 0.000001176 -0.000003091 15 6 0.000000267 -0.000001230 -0.000001925 16 6 0.000000103 -0.000000560 -0.000000100 17 6 -0.000000417 0.000002407 0.000000592 18 6 0.000000194 -0.000001540 -0.000001823 19 6 0.000000007 -0.000000164 0.000000024 20 6 -0.000000482 0.000002900 0.000000680 21 6 0.000000398 -0.000001683 0.000004178 22 6 0.000000509 -0.000003304 -0.000002119 23 6 -0.000000265 0.000001593 0.000000433 24 6 0.000000153 -0.000000810 -0.000001560 25 6 0.000000030 0.000000659 0.000005608 26 6 0.000000311 -0.000001750 -0.000002022 27 6 -0.000000165 0.000000883 -0.000000901 28 6 0.000000141 -0.000001068 -0.000001820 29 6 -0.000000238 0.000001601 -0.000000570 30 6 -0.000000145 0.000000613 -0.000001057 31 6 -0.000000288 0.000001346 -0.000000776 32 1 0.000000200 -0.000001400 -0.000002181 33 1 0.000000292 -0.000001501 0.000001626 34 1 0.000000487 -0.000002567 0.000001089 35 1 -0.000000447 0.000002183 -0.000002738 36 1 -0.000000375 0.000001759 -0.000003068 37 1 -0.000000222 0.000000708 -0.000004470 38 1 -0.000000274 0.000001808 0.000001931 39 1 -0.000000582 0.000003417 0.000000813 40 1 0.000000208 -0.000001173 -0.000000180 41 1 -0.000000728 0.000004255 0.000000957 42 1 0.000000600 -0.000002864 0.000003765 43 1 0.000000723 -0.000004406 -0.000002336 44 1 -0.000000150 0.000001652 0.000006623 45 1 0.000000487 -0.000003083 -0.000002645 46 1 -0.000000306 0.000001649 -0.000000468 47 1 0.000000271 -0.000001842 -0.000002169 48 1 -0.000000520 0.000002918 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006623 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000023 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 23 105 DE= 7.28D-12 DEPred=-4.08D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00231 0.00302 0.00363 0.00491 0.00573 Eigenvalues --- 0.00653 0.00911 0.01230 0.01470 0.01605 Eigenvalues --- 0.01690 0.01865 0.01959 0.02078 0.02101 Eigenvalues --- 0.02148 0.02161 0.02165 0.02196 0.02209 Eigenvalues --- 0.02213 0.02217 0.02239 0.02249 0.02271 Eigenvalues --- 0.02275 0.02286 0.02303 0.02332 0.02477 Eigenvalues --- 0.02518 0.02664 0.02836 0.03608 0.03892 Eigenvalues --- 0.04977 0.05191 0.05292 0.05569 0.05615 Eigenvalues --- 0.05696 0.05996 0.06526 0.06584 0.06915 Eigenvalues --- 0.07656 0.08276 0.08443 0.09323 0.12328 Eigenvalues --- 0.14641 0.15018 0.15470 0.15871 0.15982 Eigenvalues --- 0.15987 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16037 0.16105 0.16167 0.16427 0.16935 Eigenvalues --- 0.17596 0.19488 0.21330 0.21915 0.22140 Eigenvalues --- 0.22823 0.23023 0.23288 0.23895 0.24077 Eigenvalues --- 0.24199 0.24715 0.24810 0.25000 0.25191 Eigenvalues --- 0.25580 0.25857 0.26137 0.26564 0.27159 Eigenvalues --- 0.28492 0.29063 0.29865 0.30956 0.32031 Eigenvalues --- 0.32616 0.32653 0.33822 0.34514 0.34520 Eigenvalues --- 0.34586 0.34652 0.34777 0.34885 0.35071 Eigenvalues --- 0.35461 0.35490 0.35544 0.35601 0.35636 Eigenvalues --- 0.35731 0.35819 0.36048 0.36082 0.36249 Eigenvalues --- 0.36510 0.40200 0.41594 0.41904 0.42614 Eigenvalues --- 0.43040 0.43613 0.44112 0.45948 0.46187 Eigenvalues --- 0.46481 0.46798 0.47570 0.47654 0.47831 Eigenvalues --- 0.48212 0.48856 0.49371 0.50194 0.52205 Eigenvalues --- 0.52500 0.53593 0.55294 0.56419 0.61494 Eigenvalues --- 0.64075 0.65542 1.28976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.30599882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79982 0.20018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 -0.00000 0.00000 -0.00000 1.87560 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 -0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 -0.00000 0.00000 0.00000 1.96074 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 -0.00000 -0.00000 0.00000 0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 0.00000 2.06024 A44 2.09035 0.00000 -0.00000 0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 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0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00493 D121 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.101732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700890 2.596249 2 9 0 -3.549672 -1.000740 1.766273 3 9 0 -6.991793 -0.957073 -1.399283 4 8 0 -0.814824 0.236769 -1.265395 5 7 0 -2.119573 2.019193 0.700768 6 7 0 1.555877 -1.052532 0.249818 7 7 0 -1.849179 2.725830 -0.421478 8 7 0 -3.659161 3.572176 0.623350 9 7 0 8.633503 0.989682 -1.670669 10 6 0 -1.514223 -0.222249 -0.134408 11 6 0 -0.878660 -1.580660 0.289014 12 6 0 -1.367552 0.817610 1.004267 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819002 -2.561790 -0.886265 15 6 0 0.489606 -1.408125 0.897897 16 6 0 -3.943029 -0.806590 0.487183 17 6 0 -3.470919 -0.247090 -1.766972 18 6 0 2.659172 -0.984100 1.074750 19 6 0 -5.286095 -0.988987 0.207899 20 6 0 -4.810051 -0.419448 -2.100330 21 6 0 -3.204232 2.529793 1.300474 22 6 0 2.417777 -1.300086 2.383188 23 6 0 -5.695331 -0.787496 -1.100849 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799532 3.644629 -0.422030 26 6 0 5.152424 -0.726670 1.207250 27 6 0 3.990773 -0.017013 -0.785928 28 6 0 6.357908 -0.324138 0.655488 29 6 0 5.190848 0.387022 -1.349283 30 6 0 6.380030 0.235816 -0.627370 31 6 0 7.626266 0.652448 -1.204460 32 1 0 -1.530053 -1.997430 1.061947 33 1 0 -0.313454 1.081788 1.108050 34 1 0 -1.735766 0.429445 1.952767 35 1 0 -0.160518 -2.178911 -1.666708 36 1 0 -1.815208 -2.714696 -1.308029 37 1 0 -0.436362 -3.526945 -0.546324 38 1 0 -1.012987 1.183515 -1.365898 39 1 0 -2.758181 0.034116 -2.532324 40 1 0 -5.982966 -1.275839 0.984922 41 1 0 -5.163930 -0.272663 -3.113426 42 1 0 -3.613654 2.120706 2.212681 43 1 0 3.102709 -1.306890 3.218040 44 1 0 -2.867073 4.390569 -1.200686 45 1 0 5.152888 -1.174243 2.194817 46 1 0 3.064530 0.097281 -1.336283 47 1 0 7.280873 -0.447178 1.210436 48 1 0 5.210540 0.819897 -2.342978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599734 4.266360 6.292704 0.000000 5 N 5.073784 3.507203 6.083330 2.957228 0.000000 6 N 2.560109 5.326251 8.705821 3.094898 4.811214 7 N 5.960537 4.643841 6.400497 2.824448 1.353472 8 N 7.159360 4.714851 5.975917 4.773106 2.188169 9 N 9.347972 12.814215 15.748441 9.486939 11.059487 10 C 3.851019 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372567 2.392344 3.829927 12 C 3.663076 2.940867 6.368567 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855129 14 C 3.920840 4.114535 6.398567 2.824127 5.019518 15 C 1.745011 4.151602 7.839121 3.014473 4.311981 16 C 5.234332 1.352219 3.588365 3.734407 3.369816 17 C 6.251443 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247257 9.963067 4.362963 5.656503 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586044 21 C 5.943035 3.577843 5.813135 4.189381 1.340465 22 C 1.715535 6.006716 10.147155 5.111144 5.868193 23 C 7.497852 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622252 11.115916 5.148986 6.607326 25 C 7.097812 5.189493 6.301249 4.032845 2.089274 26 C 4.705541 8.724339 12.422927 6.530715 7.789623 27 C 4.968966 8.021207 11.039778 4.836121 6.610048 28 C 6.079533 9.992585 13.521731 7.446643 8.795506 29 C 6.287214 9.382391 12.256665 6.008137 7.765883 30 C 6.759385 10.288711 13.447099 7.223088 8.785649 31 C 8.190408 11.681604 14.707691 8.451539 10.023935 32 H 2.775223 2.359730 6.080345 3.304500 4.075689 33 H 3.334308 3.904265 7.419157 2.568788 2.075252 34 H 3.346361 2.317426 6.386274 3.352882 2.059637 35 H 4.388041 4.965865 6.944834 2.534695 5.202588 36 H 4.787517 3.923945 5.467595 3.116686 5.151466 37 H 3.827484 4.628446 7.092634 3.850434 5.928582 38 H 5.212858 4.584346 6.350539 0.972470 2.488774 39 H 6.458630 4.491694 4.493296 2.328693 3.847237 40 H 6.949119 2.570430 2.608405 5.836231 5.085645 41 H 8.353038 5.191087 2.597650 4.752837 5.391548 42 H 5.823243 3.153854 5.825018 4.845583 2.128019 43 H 2.452409 6.815829 11.105900 6.150702 6.683690 44 H 8.043805 6.191526 6.756481 4.633570 3.130130 45 H 4.439174 8.714832 12.667201 7.041137 8.082011 46 H 4.898317 7.387771 10.111640 3.882508 5.892219 47 H 6.780116 10.858917 14.518252 8.493400 9.731964 48 H 7.108274 9.845912 12.367099 6.148678 8.027033 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980263 2.254773 0.000000 9 N 7.612601 10.698659 12.768766 0.000000 10 C 3.203516 2.980902 4.424095 10.334661 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551487 2.430230 3.603360 10.354032 1.549000 13 C 4.652254 3.361870 4.203362 11.780542 1.536038 14 C 3.034566 5.407053 6.926109 10.128084 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205695 4.390070 12.886120 2.574282 17 C 5.475843 3.643988 4.509531 12.167823 2.548439 18 C 1.379295 6.027230 7.802868 6.864821 4.411316 19 C 6.842395 5.099840 4.860424 14.184475 3.864204 20 C 6.815353 4.634446 4.967499 13.524030 3.842684 21 C 6.049428 2.199937 1.323639 12.301691 3.533943 22 C 2.314179 6.502389 7.985308 7.766084 4.791727 23 C 7.380688 5.253370 5.111320 14.449862 4.328415 24 C 2.458250 6.739022 8.670069 5.389328 5.516182 25 C 6.440831 1.321879 1.355371 11.803480 4.085033 26 C 3.736042 7.974644 9.821662 4.831790 6.818993 27 C 2.841442 6.462279 8.566787 4.832301 5.547214 28 C 4.873871 8.821475 10.748207 3.509340 7.912317 29 C 4.224033 7.476150 9.610366 3.509752 6.841426 30 C 5.069689 8.600141 10.652744 2.595174 7.922882 31 C 6.470819 9.731188 11.799431 1.160001 9.244385 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964167 2.720438 4.198895 9.368981 2.164732 34 H 3.991391 3.305040 3.917085 10.998404 2.197746 35 H 2.808525 5.334666 7.110546 9.347449 2.830015 36 H 4.068647 5.512391 6.830457 11.091866 2.771330 37 H 3.274993 6.411617 7.883660 10.194436 3.500353 38 H 3.769550 1.992456 4.082284 9.653250 1.934936 39 H 5.247114 3.539390 4.825755 11.464118 2.713513 40 H 7.577889 5.922796 5.388326 15.027505 4.725740 41 H 7.554827 5.217770 5.568717 13.929976 4.711417 42 H 6.375447 3.227746 2.152861 12.897770 3.925032 43 H 3.356744 7.350518 8.732731 7.730680 5.807875 44 H 7.161969 2.101102 2.150413 12.002090 4.923946 45 H 4.091005 8.431163 10.131644 5.633759 7.126145 46 H 2.472613 5.647182 7.818125 5.649925 4.744637 47 H 5.836507 9.802498 11.669800 3.492126 8.900164 48 H 4.856454 7.560712 9.749140 3.492492 7.154460 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837530 4.492080 17 C 3.567253 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411987 5.890262 4.293295 2.217677 19 C 4.447712 4.387821 2.448947 4.860640 5.831851 20 C 4.744809 4.797879 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456448 6.032858 5.414213 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193530 6.529442 24 C 4.941083 5.523951 7.021228 5.352805 3.585983 25 C 5.612395 3.475188 4.082789 6.531283 6.171787 26 C 6.160067 6.703439 8.326688 6.588505 4.722494 27 C 5.226076 5.710783 7.009147 5.442417 4.126577 28 C 7.353982 7.817158 9.424486 7.674120 5.972500 29 C 6.587466 6.981204 8.277658 6.710304 5.511266 30 C 7.538429 7.938875 9.403980 7.727851 6.302862 31 C 8.919137 9.262533 10.705728 9.041854 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072733 35 H 2.167598 4.191680 3.541382 1.090545 2.755717 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726278 38 H 3.224506 2.424311 2.713551 3.780872 3.754883 39 H 3.755003 3.880101 2.130443 3.634371 4.939088 40 H 5.160538 5.068032 3.424298 5.641059 6.474509 41 H 5.625922 5.705837 3.422496 5.392472 7.024419 42 H 4.988065 2.864140 3.752884 6.272107 5.569385 43 H 4.950297 5.421948 7.181672 5.813769 3.495943 44 H 6.467501 4.458298 4.880760 7.254568 7.021125 45 H 6.338519 6.921056 8.607438 6.861619 4.845916 46 H 4.583210 5.063634 6.148117 4.728107 3.726666 47 H 8.289257 8.742851 10.415734 8.629931 6.866033 48 H 7.054673 7.380742 8.513482 7.064928 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146255 6.839437 4.231983 4.779347 22 C 6.655691 7.280753 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769914 1.475711 9.254221 9.142749 25 C 4.684827 4.171943 7.311835 5.296244 4.834832 26 C 9.124262 9.134443 2.510006 10.489527 10.501685 27 C 8.074000 7.529425 2.484058 9.380443 8.907532 28 C 10.313602 10.123245 3.780473 11.671553 11.503344 29 C 9.392818 8.694985 3.763681 10.681037 10.061434 30 C 10.435247 9.928398 4.269682 11.759944 11.305613 31 C 11.782998 11.147785 5.704832 13.092675 12.514533 32 H 2.751528 3.851420 4.310059 3.981734 4.821661 33 H 4.138268 4.472276 3.620153 5.461276 5.724229 34 H 2.923650 4.159918 4.699415 4.202540 5.157465 35 H 4.563979 3.834154 4.110209 5.585840 4.990180 36 H 3.375097 3.006840 5.356555 4.162110 3.855514 37 H 4.556883 4.632059 4.321606 5.525395 5.585752 38 H 3.997446 2.872093 4.913254 5.045398 4.186475 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413926 4.632976 7.091055 4.060344 5.146437 43 H 7.572998 8.317819 2.212377 8.918185 9.575196 44 H 5.569295 4.710965 8.037665 6.064272 5.265054 45 H 9.262121 9.535482 2.740314 10.628006 10.875576 46 H 7.297115 6.558672 2.673345 8.561390 7.928417 47 H 11.252922 11.158227 4.654763 12.618531 12.536044 48 H 9.718185 8.765728 4.630847 10.952551 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888195 0.000000 23 C 4.793364 8.844421 0.000000 24 C 7.843507 2.537864 9.783527 0.000000 25 C 2.091330 7.716202 5.337619 8.016053 0.000000 26 C 8.969222 3.031490 11.090753 1.400543 9.219351 27 C 7.912484 3.763495 9.721802 1.400290 7.723231 28 C 9.999772 4.411582 12.189338 2.421708 10.038469 29 C 9.060356 4.946474 10.952173 2.422041 8.678593 30 C 10.041762 5.207869 12.127888 2.794155 9.794209 31 C 11.273811 6.619062 13.399594 4.229327 10.874862 32 H 4.832755 4.221058 4.846768 5.693994 5.970477 33 H 3.238880 3.841734 6.110487 4.618070 3.884570 34 H 2.644493 4.519785 5.146229 5.958064 4.136263 35 H 6.343521 4.880738 5.735014 4.918797 6.513620 36 H 6.019829 5.791750 4.337323 6.413450 6.495761 37 H 6.910561 4.656936 5.955571 5.393415 7.551920 38 H 3.704532 5.656329 5.087187 5.589050 3.184292 39 H 4.595401 7.261741 3.369127 7.389946 4.182207 40 H 4.722687 8.516350 2.161401 9.973853 6.027003 41 H 5.583609 9.420756 2.144272 9.812071 5.308405 42 H 1.080324 6.936069 4.875500 8.214222 3.150689 43 H 7.627234 1.079887 9.814687 2.942652 8.520804 44 H 3.135597 8.553207 5.900963 8.606021 1.080414 45 H 9.184835 2.744477 11.344374 2.162215 9.659731 46 H 7.222671 4.025592 8.807577 2.146609 6.914244 47 H 10.899904 5.074693 13.184829 3.404348 11.001019 48 H 9.327748 5.884769 11.093449 3.405004 8.708066 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527959 8.391102 33 H 5.758141 4.829171 6.832899 6.067827 6.966353 34 H 7.024212 6.363413 8.231547 7.673546 8.518259 35 H 6.212568 4.762646 7.163983 5.943222 7.049106 36 H 7.669862 6.423357 8.738993 7.662061 8.736747 37 H 6.492388 5.654783 7.606867 6.901404 7.786407 38 H 6.948539 5.178345 7.790321 6.254778 7.490011 39 H 8.782988 6.971434 9.664034 8.044326 9.336832 40 H 11.151140 10.207646 12.381899 11.535499 12.558991 41 H 11.193817 9.449402 12.122710 10.524676 11.819562 42 H 9.271600 8.449191 10.384323 9.654663 10.558997 43 H 2.929380 4.299326 4.257792 5.300010 5.282798 44 H 9.813085 8.162651 10.524928 8.998920 10.153797 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280773 3.311167 0.000000 34 H 9.882583 2.593376 1.778220 0.000000 35 H 8.298450 3.058451 4.284254 4.731334 0.000000 36 H 10.024462 2.492503 4.744049 4.530422 1.775870 37 H 9.105298 2.474291 4.898213 4.856637 1.774414 38 H 8.657066 4.034873 2.572958 3.479161 3.481824 39 H 10.487244 4.307466 4.508506 4.617105 3.520601 40 H 13.918437 4.511658 6.141411 4.677973 6.461237 41 H 12.964918 5.797726 6.571341 6.157238 5.546252 42 H 11.839276 4.756535 3.631925 2.540548 6.742442 43 H 6.622695 5.156362 4.672046 5.294016 5.938841 44 H 11.139288 6.907508 4.774858 5.187931 7.120442 45 H 4.583611 6.828084 6.012623 7.077001 6.644774 46 H 4.597285 5.590127 4.284249 5.828466 3.961208 47 H 2.675854 8.947500 7.747388 9.089516 8.164016 48 H 2.675816 8.060177 6.518642 8.176616 6.188575 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815873 0.000000 39 H 3.153421 4.692141 2.393192 0.000000 40 H 4.969722 6.178755 6.022912 4.948357 0.000000 41 H 4.520722 6.287310 4.733353 2.493877 4.298097 42 H 6.245872 7.042958 4.521949 5.253643 4.319438 43 H 6.830309 5.623532 6.644814 8.319556 9.356135 44 H 7.183505 8.308043 3.708116 4.556732 6.825969 45 H 7.949672 6.654981 7.500382 9.294675 11.201848 46 H 5.632038 5.100519 4.219825 5.944616 9.440902 47 H 9.706853 8.492755 8.836559 10.724854 13.291613 48 H 7.932567 7.349185 6.310246 8.009608 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041439 0.000000 43 H 10.463958 7.607147 0.000000 44 H 5.538940 4.166622 9.360795 0.000000 45 H 11.637311 9.365323 2.295172 10.335200 0.000000 46 H 8.426307 7.828636 4.766027 7.323567 4.294959 47 H 13.175711 11.237849 4.714514 11.497745 2.454781 48 H 10.460254 10.015615 6.315940 8.905188 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974953468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553794972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2699 1515. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000003531 -0.000002323 2 9 0.000000405 -0.000002285 -0.000000357 3 9 -0.000000352 0.000002032 0.000000478 4 8 -0.000000276 0.000001680 0.000000632 5 7 0.000000177 -0.000000890 0.000003334 6 7 -0.000000068 -0.000000434 -0.000001630 7 7 0.000000026 0.000000561 0.000004154 8 7 0.000000253 -0.000000768 0.000005775 9 7 -0.000000358 0.000001951 -0.000000573 10 6 -0.000000044 0.000000178 0.000000182 11 6 0.000000021 -0.000000384 -0.000001757 12 6 0.000000268 -0.000001340 0.000001511 13 6 -0.000000116 0.000000670 0.000000245 14 6 -0.000000269 0.000001173 -0.000003095 15 6 0.000000282 -0.000001202 -0.000001925 16 6 0.000000087 -0.000000557 -0.000000105 17 6 -0.000000398 0.000002404 0.000000621 18 6 0.000000148 -0.000001562 -0.000001855 19 6 0.000000028 -0.000000154 0.000000044 20 6 -0.000000493 0.000002898 0.000000681 21 6 0.000000417 -0.000001672 0.000004227 22 6 0.000000519 -0.000003277 -0.000002086 23 6 -0.000000264 0.000001590 0.000000415 24 6 0.000000169 -0.000000808 -0.000001560 25 6 -0.000000008 0.000000599 0.000005583 26 6 0.000000336 -0.000001809 -0.000002031 27 6 -0.000000177 0.000000942 -0.000000899 28 6 0.000000150 -0.000001095 -0.000001842 29 6 -0.000000243 0.000001641 -0.000000545 30 6 -0.000000145 0.000000619 -0.000001054 31 6 -0.000000288 0.000001331 -0.000000779 32 1 0.000000201 -0.000001400 -0.000002186 33 1 0.000000290 -0.000001496 0.000001628 34 1 0.000000483 -0.000002571 0.000001091 35 1 -0.000000445 0.000002182 -0.000002737 36 1 -0.000000371 0.000001759 -0.000003065 37 1 -0.000000222 0.000000707 -0.000004469 38 1 -0.000000272 0.000001809 0.000001925 39 1 -0.000000588 0.000003404 0.000000806 40 1 0.000000202 -0.000001167 -0.000000181 41 1 -0.000000729 0.000004252 0.000000956 42 1 0.000000598 -0.000002856 0.000003771 43 1 0.000000727 -0.000004397 -0.000002336 44 1 -0.000000148 0.000001644 0.000006618 45 1 0.000000484 -0.000003122 -0.000002662 46 1 -0.000000317 0.000001673 -0.000000451 47 1 0.000000272 -0.000001876 -0.000002186 48 1 -0.000000527 0.000002955 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000039 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= -5.91D-12 DEPred=-2.10D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00167 0.00308 0.00379 0.00489 0.00553 Eigenvalues --- 0.00639 0.00919 0.01194 0.01483 0.01597 Eigenvalues --- 0.01712 0.01870 0.01959 0.02086 0.02101 Eigenvalues --- 0.02149 0.02163 0.02166 0.02196 0.02209 Eigenvalues --- 0.02212 0.02216 0.02240 0.02249 0.02272 Eigenvalues --- 0.02276 0.02287 0.02308 0.02331 0.02474 Eigenvalues --- 0.02520 0.02665 0.02826 0.03702 0.03890 Eigenvalues --- 0.04984 0.05179 0.05316 0.05582 0.05614 Eigenvalues --- 0.05696 0.06049 0.06513 0.06582 0.06864 Eigenvalues --- 0.07667 0.08351 0.08456 0.09326 0.12305 Eigenvalues --- 0.14702 0.14952 0.15530 0.15896 0.15960 Eigenvalues --- 0.15987 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16036 0.16097 0.16166 0.16423 0.16918 Eigenvalues --- 0.17579 0.19422 0.21627 0.21905 0.22195 Eigenvalues --- 0.22819 0.23237 0.23284 0.23919 0.24074 Eigenvalues --- 0.24176 0.24729 0.24840 0.25030 0.25251 Eigenvalues --- 0.25505 0.25890 0.26147 0.26525 0.27351 Eigenvalues --- 0.28497 0.29029 0.29910 0.30904 0.32051 Eigenvalues --- 0.32577 0.32750 0.33990 0.34516 0.34526 Eigenvalues --- 0.34594 0.34627 0.34768 0.34887 0.35114 Eigenvalues --- 0.35445 0.35492 0.35542 0.35601 0.35646 Eigenvalues --- 0.35746 0.35811 0.36040 0.36089 0.36260 Eigenvalues --- 0.36536 0.40327 0.41548 0.41854 0.42636 Eigenvalues --- 0.43010 0.43604 0.44246 0.46018 0.46088 Eigenvalues --- 0.46589 0.46824 0.47553 0.47777 0.47826 Eigenvalues --- 0.48061 0.48832 0.49919 0.50146 0.52086 Eigenvalues --- 0.52493 0.53550 0.55295 0.56425 0.61465 Eigenvalues --- 0.63989 0.65715 1.28807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.11820247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36988 0.63012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 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0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 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=-2.915089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700894 2.596249 2 9 0 -3.549671 -1.000737 1.766274 3 9 0 -6.991794 -0.957070 -1.399279 4 8 0 -0.814824 0.236766 -1.265397 5 7 0 -2.119571 2.019192 0.700766 6 7 0 1.555877 -1.052533 0.249817 7 7 0 -1.849178 2.725828 -0.421482 8 7 0 -3.659158 3.572176 0.623348 9 7 0 8.633501 0.989689 -1.670666 10 6 0 -1.514223 -0.222250 -0.134409 11 6 0 -0.878660 -1.580661 0.289014 12 6 0 -1.367550 0.817610 1.004265 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819003 -2.561793 -0.886264 15 6 0 0.489605 -1.408126 0.897897 16 6 0 -3.943029 -0.806588 0.487184 17 6 0 -3.470920 -0.247091 -1.766972 18 6 0 2.659172 -0.984102 1.074750 19 6 0 -5.286095 -0.988984 0.207901 20 6 0 -4.810052 -0.419449 -2.100329 21 6 0 -3.204228 2.529794 1.300473 22 6 0 2.417776 -1.300089 2.383188 23 6 0 -5.695331 -0.787494 -1.100847 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799531 3.644628 -0.422034 26 6 0 5.152424 -0.726673 1.207249 27 6 0 3.990772 -0.017009 -0.785926 28 6 0 6.357907 -0.324140 0.655488 29 6 0 5.190846 0.387028 -1.349280 30 6 0 6.380029 0.235819 -0.627368 31 6 0 7.626265 0.652453 -1.204458 32 1 0 -1.530054 -1.997431 1.061947 33 1 0 -0.313452 1.081787 1.108047 34 1 0 -1.735763 0.429446 1.952765 35 1 0 -0.160519 -2.178914 -1.666708 36 1 0 -1.815209 -2.714698 -1.308029 37 1 0 -0.436364 -3.526947 -0.546323 38 1 0 -1.012987 1.183512 -1.365901 39 1 0 -2.758182 0.034113 -2.532324 40 1 0 -5.982966 -1.275835 0.984925 41 1 0 -5.163932 -0.272664 -3.113424 42 1 0 -3.613649 2.120709 2.212681 43 1 0 3.102708 -1.306894 3.218040 44 1 0 -2.867073 4.390567 -1.200691 45 1 0 5.152888 -1.174250 2.194814 46 1 0 3.064528 0.097287 -1.336279 47 1 0 7.280873 -0.447182 1.210434 48 1 0 5.210538 0.819907 -2.342973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599735 4.266360 6.292704 0.000000 5 N 5.073786 3.507202 6.083329 2.957228 0.000000 6 N 2.560109 5.326250 8.705821 3.094897 4.811212 7 N 5.960539 4.643839 6.400495 2.824448 1.353472 8 N 7.159361 4.714850 5.975915 4.773107 2.188169 9 N 9.347972 12.814212 15.748441 9.486938 11.059481 10 C 3.851020 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372567 2.392344 3.829927 12 C 3.663078 2.940866 6.368567 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855129 14 C 3.920840 4.114535 6.398568 2.824126 5.019518 15 C 1.745011 4.151602 7.839121 3.014473 4.311980 16 C 5.234332 1.352219 3.588365 3.734407 3.369815 17 C 6.251443 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247256 9.963066 4.362963 5.656502 19 C 6.542719 2.333202 2.343813 4.864702 4.395329 20 C 7.400210 4.108172 2.353828 4.133954 4.586043 21 C 5.943036 3.577842 5.813135 4.189381 1.340465 22 C 1.715535 6.006714 10.147154 5.111145 5.868193 23 C 7.497852 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622250 11.115916 5.148985 6.607323 25 C 7.097814 5.189491 6.301247 4.032845 2.089274 26 C 4.705541 8.724338 12.422927 6.530716 7.789622 27 C 4.968966 8.021205 11.039777 4.836120 6.610042 28 C 6.079533 9.992584 13.521731 7.446643 8.795503 29 C 6.287214 9.382388 12.256665 6.008136 7.765877 30 C 6.759385 10.288708 13.447099 7.223087 8.785644 31 C 8.190407 11.681602 14.707691 8.451538 10.023929 32 H 2.775223 2.359730 6.080345 3.304500 4.075689 33 H 3.334311 3.904265 7.419157 2.568787 2.075252 34 H 3.346362 2.317426 6.386274 3.352882 2.059637 35 H 4.388040 4.965865 6.944836 2.534695 5.202587 36 H 4.787516 3.923946 5.467597 3.116685 5.151466 37 H 3.827482 4.628447 7.092635 3.850434 5.928582 38 H 5.212860 4.584346 6.350539 0.972470 2.488775 39 H 6.458631 4.491694 4.493296 2.328693 3.847238 40 H 6.949118 2.570430 2.608405 5.836231 5.085644 41 H 8.353038 5.191087 2.597650 4.752837 5.391548 42 H 5.823244 3.153854 5.825019 4.845584 2.128019 43 H 2.452409 6.815827 11.105899 6.150703 6.683690 44 H 8.043807 6.191525 6.756477 4.633570 3.130130 45 H 4.439174 8.714831 12.667201 7.041137 8.082011 46 H 4.898317 7.387768 10.111640 3.882506 5.892211 47 H 6.780116 10.858916 14.518251 8.493400 9.731963 48 H 7.108273 9.845909 12.367099 6.148676 8.027025 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980261 2.254773 0.000000 9 N 7.612601 10.698654 12.768759 0.000000 10 C 3.203515 2.980901 4.424095 10.334659 0.000000 11 C 2.491470 4.471304 5.864698 10.046306 1.558366 12 C 3.551485 2.430230 3.603360 10.354027 1.549000 13 C 4.652253 3.361869 4.203362 11.780541 1.536038 14 C 3.034567 5.407052 6.926109 10.128086 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205693 4.390069 12.886118 2.574282 17 C 5.475843 3.643987 4.509531 12.167822 2.548439 18 C 1.379295 6.027230 7.802866 6.864821 4.411315 19 C 6.842395 5.099839 4.860422 14.184474 3.864204 20 C 6.815353 4.634444 4.967499 13.524031 3.842684 21 C 6.049426 2.199937 1.323639 12.301684 3.533944 22 C 2.314179 6.502390 7.985307 7.766083 4.791727 23 C 7.380688 5.253368 5.111319 14.449862 4.328415 24 C 2.458250 6.739020 8.670066 5.389328 5.516181 25 C 6.440829 1.321879 1.355371 11.803474 4.085033 26 C 3.736042 7.974645 9.821661 4.831790 6.818993 27 C 2.841442 6.462274 8.566781 4.832301 5.547212 28 C 4.873871 8.821474 10.748204 3.509339 7.912316 29 C 4.224033 7.476144 9.610359 3.509752 6.841424 30 C 5.069689 8.600138 10.652738 2.595174 7.922881 31 C 6.470820 9.731184 11.799424 1.160001 9.244383 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964165 2.720438 4.198895 9.368975 2.164732 34 H 3.991389 3.305040 3.917085 10.998398 2.197746 35 H 2.808526 5.334666 7.110547 9.347451 2.830015 36 H 4.068648 5.512390 6.830457 11.091868 2.771330 37 H 3.274994 6.411617 7.883660 10.194440 3.500353 38 H 3.769550 1.992456 4.082284 9.653247 1.934936 39 H 5.247115 3.539389 4.825756 11.464119 2.713513 40 H 7.577889 5.922794 5.388324 15.027504 4.725740 41 H 7.554828 5.217768 5.568717 13.929976 4.711417 42 H 6.375445 3.227746 2.152861 12.897763 3.925033 43 H 3.356744 7.350520 8.732731 7.730679 5.807876 44 H 7.161969 2.101102 2.150413 12.002085 4.923946 45 H 4.091004 8.431165 10.131644 5.633759 7.126145 46 H 2.472614 5.647175 7.818116 5.649925 4.744634 47 H 5.836507 9.802498 11.669798 3.492125 8.900163 48 H 4.856454 7.560705 9.749131 3.492491 7.154457 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837531 4.492080 17 C 3.567253 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411985 5.890262 4.293295 2.217677 19 C 4.447712 4.387821 2.448947 4.860642 5.831851 20 C 4.744809 4.797879 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456449 6.032858 5.414212 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193531 6.529442 24 C 4.941083 5.523948 7.021228 5.352806 3.585983 25 C 5.612395 3.475188 4.082788 6.531283 6.171787 26 C 6.160067 6.703437 8.326688 6.588505 4.722494 27 C 5.226076 5.710778 7.009146 5.442419 4.126577 28 C 7.353982 7.817155 9.424485 7.674120 5.972500 29 C 6.587467 6.981199 8.277657 6.710306 5.511266 30 C 7.538429 7.938871 9.403979 7.727853 6.302862 31 C 8.919137 9.262528 10.705727 9.041856 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072732 35 H 2.167598 4.191679 3.541383 1.090545 2.755717 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780871 3.754884 39 H 3.755003 3.880101 2.130443 3.634371 4.939089 40 H 5.160538 5.068032 3.424298 5.641060 6.474508 41 H 5.625922 5.705837 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752886 6.272107 5.569384 43 H 4.950297 5.421948 7.181672 5.813768 3.495943 44 H 6.467501 4.458298 4.880758 7.254568 7.021125 45 H 6.338519 6.921056 8.607438 6.861618 4.845915 46 H 4.583211 5.063628 6.148115 4.728110 3.726666 47 H 8.289256 8.742850 10.415734 8.629931 6.866033 48 H 7.054674 7.380735 8.513481 7.064931 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796807 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146256 6.839435 4.231983 4.779347 22 C 6.655691 7.280754 1.367527 8.011135 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900714 7.769914 1.475711 9.254220 9.142750 25 C 4.684826 4.171942 7.311835 5.296242 4.834831 26 C 9.124261 9.134443 2.510006 10.489527 10.501685 27 C 8.073998 7.529425 2.484058 9.380442 8.907532 28 C 10.313601 10.123245 3.780473 11.671552 11.503344 29 C 9.392817 8.694985 3.763681 10.681035 10.061434 30 C 10.435246 9.928398 4.269682 11.759943 11.305614 31 C 11.782997 11.147785 5.704832 13.092673 12.514533 32 H 2.751528 3.851419 4.310059 3.981733 4.821660 33 H 4.138268 4.472276 3.620151 5.461276 5.724229 34 H 2.923650 4.159918 4.699412 4.202541 5.157465 35 H 4.563980 3.834156 4.110209 5.585841 4.990181 36 H 3.375098 3.006840 5.356555 4.162112 3.855514 37 H 4.556884 4.632059 4.321607 5.525396 5.585752 38 H 3.997445 2.872093 4.913255 5.045398 4.186475 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413927 4.632978 7.091052 4.060345 5.146439 43 H 7.572998 8.317819 2.212377 8.918185 9.575196 44 H 5.569293 4.710963 8.037665 6.064270 5.265051 45 H 9.262121 9.535483 2.740314 10.628006 10.875576 46 H 7.297114 6.558671 2.673345 8.561389 7.928417 47 H 11.252921 11.158227 4.654763 12.618530 12.536044 48 H 9.718183 8.765727 4.630847 10.952550 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793364 8.844420 0.000000 24 C 7.843503 2.537864 9.783526 0.000000 25 C 2.091330 7.716203 5.337617 8.016051 0.000000 26 C 8.969220 3.031490 11.090753 1.400543 9.219350 27 C 7.912477 3.763495 9.721802 1.400290 7.723226 28 C 9.999769 4.411582 12.189338 2.421708 10.038468 29 C 9.060349 4.946474 10.952173 2.422041 8.678587 30 C 10.041757 5.207869 12.127888 2.794155 9.794205 31 C 11.273805 6.619061 13.399594 4.229327 10.874857 32 H 4.832755 4.221058 4.846768 5.693994 5.970477 33 H 3.238880 3.841735 6.110487 4.618067 3.884570 34 H 2.644493 4.519783 5.146229 5.958061 4.136263 35 H 6.343522 4.880737 5.735015 4.918798 6.513620 36 H 6.019830 5.791750 4.337324 6.413451 6.495760 37 H 6.910561 4.656936 5.955572 5.393417 7.551920 38 H 3.704533 5.656331 5.087187 5.589049 3.184292 39 H 4.595402 7.261742 3.369127 7.389947 4.182207 40 H 4.722686 8.516349 2.161401 9.973852 6.027001 41 H 5.583610 9.420756 2.144272 9.812071 5.308404 42 H 1.080324 6.936067 4.875501 8.214218 3.150689 43 H 7.627233 1.079887 9.814686 2.942652 8.520806 44 H 3.135597 8.553209 5.900960 8.606020 1.080414 45 H 9.184834 2.744477 11.344374 2.162215 9.659733 46 H 7.222663 4.025591 8.807577 2.146609 6.914236 47 H 10.899901 5.074693 13.184829 3.404348 11.001018 48 H 9.327739 5.884769 11.093449 3.405004 8.708058 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527959 8.391102 33 H 5.758139 4.829165 6.832896 6.067821 6.966348 34 H 7.024210 6.363408 8.231544 7.673540 8.518254 35 H 6.212567 4.762649 7.163983 5.943225 7.049108 36 H 7.669862 6.423359 8.738993 7.662064 8.736748 37 H 6.492388 5.654787 7.606869 6.901409 7.786410 38 H 6.948540 5.178342 7.790321 6.254775 7.490009 39 H 8.782989 6.971435 9.664035 8.044327 9.336832 40 H 11.151140 10.207645 12.381898 11.535498 12.558990 41 H 11.193817 9.449403 12.122711 10.524677 11.819562 42 H 9.271597 8.449184 10.384319 9.654655 10.558991 43 H 2.929380 4.299326 4.257793 5.300010 5.282797 44 H 9.813086 8.162646 10.524928 8.998915 10.153793 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280767 3.311168 0.000000 34 H 9.882578 2.593377 1.778220 0.000000 35 H 8.298452 3.058451 4.284254 4.731334 0.000000 36 H 10.024463 2.492503 4.744048 4.530422 1.775870 37 H 9.105301 2.474290 4.898212 4.856637 1.774414 38 H 8.657064 4.034873 2.572958 3.479161 3.481824 39 H 10.487245 4.307465 4.508506 4.617105 3.520602 40 H 13.918436 4.511658 6.141411 4.677973 6.461239 41 H 12.964919 5.797725 6.571340 6.157238 5.546253 42 H 11.839269 4.756535 3.631925 2.540548 6.742442 43 H 6.622695 5.156362 4.672046 5.294015 5.938841 44 H 11.139284 6.907508 4.774858 5.187931 7.120442 45 H 4.583611 6.828084 6.012623 7.077001 6.644772 46 H 4.597285 5.590127 4.284241 5.828459 3.961212 47 H 2.675854 8.947500 7.747387 9.089513 8.164016 48 H 2.675816 8.060178 6.518634 8.176609 6.188579 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153420 4.692141 2.393192 0.000000 40 H 4.969724 6.178756 6.022911 4.948357 0.000000 41 H 4.520722 6.287310 4.733353 2.493877 4.298097 42 H 6.245874 7.042959 4.521950 5.253645 4.319439 43 H 6.830309 5.623531 6.644816 8.319556 9.356134 44 H 7.183503 8.308043 3.708116 4.556731 6.825966 45 H 7.949671 6.654980 7.500383 9.294676 11.201848 46 H 5.632042 5.100525 4.219821 5.944616 9.440901 47 H 9.706853 8.492756 8.836559 10.724855 13.291612 48 H 7.932570 7.349190 6.310242 8.009608 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463958 7.607146 0.000000 44 H 5.538938 4.166622 9.360797 0.000000 45 H 11.637312 9.365321 2.295173 10.335202 0.000000 46 H 8.426308 7.828627 4.766026 7.323559 4.294959 47 H 13.175712 11.237846 4.714514 11.497745 2.454782 48 H 10.460255 10.015606 6.315940 8.905180 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976176491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555017965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000003500 -0.000002302 2 9 0.000000393 -0.000002303 -0.000000357 3 9 -0.000000361 0.000002008 0.000000455 4 8 -0.000000279 0.000001689 0.000000628 5 7 0.000000167 -0.000000897 0.000003340 6 7 -0.000000074 -0.000000461 -0.000001592 7 7 0.000000053 0.000000611 0.000004220 8 7 0.000000219 -0.000000783 0.000005729 9 7 -0.000000387 0.000001892 -0.000000578 10 6 -0.000000053 0.000000176 0.000000178 11 6 0.000000029 -0.000000400 -0.000001743 12 6 0.000000263 -0.000001326 0.000001503 13 6 -0.000000135 0.000000672 0.000000271 14 6 -0.000000272 0.000001179 -0.000003089 15 6 0.000000308 -0.000001192 -0.000001965 16 6 0.000000119 -0.000000541 -0.000000133 17 6 -0.000000402 0.000002430 0.000000631 18 6 0.000000150 -0.000001537 -0.000001866 19 6 0.000000030 -0.000000184 0.000000040 20 6 -0.000000482 0.000002908 0.000000671 21 6 0.000000400 -0.000001738 0.000004181 22 6 0.000000527 -0.000003279 -0.000002108 23 6 -0.000000253 0.000001587 0.000000438 24 6 0.000000146 -0.000000794 -0.000001563 25 6 0.000000032 0.000000649 0.000005605 26 6 0.000000335 -0.000001732 -0.000002002 27 6 -0.000000174 0.000000886 -0.000000914 28 6 0.000000137 -0.000001064 -0.000001772 29 6 -0.000000298 0.000001565 -0.000000598 30 6 -0.000000206 0.000000581 -0.000001020 31 6 -0.000000141 0.000001414 -0.000000837 32 1 0.000000202 -0.000001402 -0.000002189 33 1 0.000000289 -0.000001495 0.000001634 34 1 0.000000479 -0.000002577 0.000001090 35 1 -0.000000447 0.000002186 -0.000002740 36 1 -0.000000375 0.000001755 -0.000003069 37 1 -0.000000218 0.000000705 -0.000004474 38 1 -0.000000267 0.000001809 0.000001930 39 1 -0.000000588 0.000003423 0.000000809 40 1 0.000000204 -0.000001183 -0.000000183 41 1 -0.000000729 0.000004257 0.000000958 42 1 0.000000578 -0.000002875 0.000003763 43 1 0.000000733 -0.000004401 -0.000002334 44 1 -0.000000139 0.000001653 0.000006634 45 1 0.000000476 -0.000003072 -0.000002633 46 1 -0.000000302 0.000001632 -0.000000463 47 1 0.000000272 -0.000001833 -0.000002169 48 1 -0.000000513 0.000002905 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001824 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 0.000000062 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 23 107 DE= 1.50D-11 DEPred=-2.92D-12 R=-5.15D+00 Trust test=-5.15D+00 RLast= 7.82D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00279 0.00306 0.00412 0.00496 0.00641 Eigenvalues --- 0.00660 0.00912 0.01250 0.01477 0.01596 Eigenvalues --- 0.01691 0.01868 0.01963 0.02085 0.02102 Eigenvalues --- 0.02147 0.02160 0.02165 0.02196 0.02210 Eigenvalues --- 0.02213 0.02216 0.02239 0.02250 0.02272 Eigenvalues --- 0.02276 0.02285 0.02306 0.02331 0.02474 Eigenvalues --- 0.02519 0.02666 0.02799 0.03638 0.03890 Eigenvalues --- 0.04972 0.05183 0.05266 0.05533 0.05615 Eigenvalues --- 0.05698 0.05997 0.06523 0.06556 0.06882 Eigenvalues --- 0.07596 0.08309 0.08555 0.09318 0.12341 Eigenvalues --- 0.14682 0.15244 0.15455 0.15875 0.15984 Eigenvalues --- 0.15987 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16037 0.16108 0.16187 0.16462 0.16936 Eigenvalues --- 0.17583 0.19414 0.21152 0.21930 0.22142 Eigenvalues --- 0.22833 0.22990 0.23311 0.23926 0.24113 Eigenvalues --- 0.24209 0.24733 0.24829 0.25007 0.25223 Eigenvalues --- 0.25512 0.25869 0.26175 0.26563 0.27240 Eigenvalues --- 0.28504 0.28954 0.29858 0.31197 0.32210 Eigenvalues --- 0.32738 0.32791 0.33878 0.34515 0.34525 Eigenvalues --- 0.34602 0.34648 0.34788 0.34966 0.35113 Eigenvalues --- 0.35481 0.35493 0.35545 0.35621 0.35656 Eigenvalues --- 0.35763 0.35845 0.36046 0.36115 0.36272 Eigenvalues --- 0.36476 0.40317 0.41629 0.41917 0.42611 Eigenvalues --- 0.43109 0.43615 0.44218 0.46013 0.46513 Eigenvalues --- 0.46675 0.46829 0.47579 0.47824 0.47849 Eigenvalues --- 0.48135 0.48816 0.49879 0.50166 0.52254 Eigenvalues --- 0.52555 0.53548 0.55360 0.56416 0.61469 Eigenvalues --- 0.64373 0.65417 1.29229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.12312209D-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= 2.78598442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02788 -0.00000 0.00000 -0.00000 -0.00000 -1.02789 D11 1.05852 -0.00000 0.00000 -0.00000 -0.00000 1.05851 D12 3.12160 -0.00000 0.00000 -0.00000 -0.00000 3.12159 D13 1.97350 -0.00000 0.00000 -0.00001 -0.00001 1.97349 D14 -2.22329 -0.00000 0.00000 -0.00001 -0.00001 -2.22330 D15 -0.16021 -0.00000 0.00000 -0.00001 -0.00001 -0.16022 D16 -0.01597 0.00000 0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 -0.00000 0.00000 0.00000 0.00000 3.13219 D18 -3.02905 -0.00000 0.00000 0.00000 0.00000 -3.02905 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13792 -0.00000 0.00000 -0.00000 -0.00000 -3.13792 D22 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D25 3.13555 -0.00000 0.00000 -0.00000 -0.00000 3.13555 D26 0.01435 -0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D30 -0.92145 -0.00000 0.00000 -0.00001 -0.00001 -0.92146 D31 1.25031 -0.00000 0.00000 -0.00001 -0.00001 1.25030 D32 -2.98723 -0.00000 0.00000 -0.00001 -0.00001 -2.98724 D33 -2.99227 -0.00000 0.00000 -0.00001 -0.00001 -2.99228 D34 -0.82051 -0.00000 0.00000 -0.00001 -0.00001 -0.82052 D35 1.22513 -0.00000 0.00000 -0.00001 -0.00001 1.22512 D36 1.17459 -0.00000 0.00000 -0.00001 -0.00001 1.17458 D37 -2.93684 -0.00000 0.00000 -0.00001 -0.00001 -2.93685 D38 -0.89120 -0.00000 0.00000 -0.00001 -0.00001 -0.89121 D39 1.23003 -0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 -0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 -0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 0.00000 0.00000 -0.00000 -0.00000 -2.99834 D43 1.20069 -0.00000 0.00000 0.00000 0.00000 1.20069 D44 -0.90652 0.00000 0.00000 0.00000 0.00000 -0.90652 D45 -0.88812 -0.00000 0.00000 -0.00000 -0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20371 -0.00000 0.00000 0.00000 0.00000 1.20371 D48 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D49 0.06330 -0.00000 0.00000 -0.00000 -0.00000 0.06330 D50 1.14851 -0.00000 0.00000 -0.00000 -0.00000 1.14850 D51 -1.99959 -0.00000 0.00000 -0.00000 -0.00000 -1.99959 D52 -0.97019 0.00000 0.00000 -0.00000 -0.00000 -0.97020 D53 2.16489 0.00000 0.00000 -0.00000 -0.00000 2.16489 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98383 -0.00000 0.00000 -0.00000 -0.00000 -0.98384 D56 -3.07148 -0.00000 0.00000 -0.00000 -0.00000 -3.07149 D57 -1.07260 0.00000 0.00000 -0.00000 -0.00000 -1.07261 D58 3.10818 0.00000 0.00000 -0.00000 -0.00000 3.10818 D59 1.02054 0.00000 0.00000 -0.00000 -0.00000 1.02054 D60 -3.12418 -0.00000 0.00000 -0.00000 -0.00000 -3.12418 D61 1.05661 -0.00000 0.00000 -0.00000 -0.00000 1.05661 D62 -1.03104 -0.00000 0.00000 -0.00000 -0.00000 -1.03104 D63 1.92995 -0.00000 0.00000 -0.00002 -0.00002 1.92992 D64 -1.22239 -0.00000 0.00000 -0.00002 -0.00002 -1.22242 D65 -2.17094 -0.00000 0.00000 -0.00002 -0.00002 -2.17096 D66 0.95991 -0.00000 0.00000 -0.00002 -0.00002 0.95988 D67 -0.10479 -0.00000 0.00000 -0.00002 -0.00002 -0.10482 D68 3.02605 -0.00000 0.00000 -0.00002 -0.00002 3.02603 D69 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D70 3.13083 0.00000 0.00000 0.00000 0.00000 3.13083 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13273 -0.00000 0.00000 -0.00000 -0.00000 -3.13273 D74 0.01629 -0.00000 0.00000 -0.00000 -0.00000 0.01629 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92624 -0.00000 0.00000 -0.00006 -0.00006 -2.92629 D90 0.21698 -0.00000 0.00000 -0.00006 -0.00006 0.21692 D91 0.23001 -0.00000 0.00000 -0.00006 -0.00006 0.22995 D92 -2.90996 -0.00000 0.00000 -0.00006 -0.00006 -2.91002 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00001 -0.00001 0.02398 D103 0.00931 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.411906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700853 2.596254 2 9 0 -3.549683 -1.000771 1.766257 3 9 0 -6.991779 -0.957087 -1.399327 4 8 0 -0.814820 0.236804 -1.265370 5 7 0 -2.119600 2.019192 0.700806 6 7 0 1.555883 -1.052525 0.249816 7 7 0 -1.849200 2.725848 -0.421428 8 7 0 -3.659204 3.572160 0.623391 9 7 0 8.633522 0.989608 -1.670706 10 6 0 -1.514226 -0.222234 -0.134396 11 6 0 -0.878655 -1.580645 0.289014 12 6 0 -1.367571 0.817611 1.004294 13 6 0 -2.998773 -0.433032 -0.467704 14 6 0 -0.818991 -2.561764 -0.886274 15 6 0 0.489610 -1.408107 0.897898 16 6 0 -3.943032 -0.806605 0.487167 17 6 0 -3.470908 -0.247067 -1.766976 18 6 0 2.659177 -0.984085 1.074749 19 6 0 -5.286093 -0.989010 0.207869 20 6 0 -4.810036 -0.419432 -2.100348 21 6 0 -3.204272 2.529772 1.300506 22 6 0 2.417778 -1.300054 2.383191 23 6 0 -5.695321 -0.787503 -1.100880 24 6 0 3.954261 -0.573955 0.498314 25 6 0 -2.799564 3.644637 -0.421978 26 6 0 5.152424 -0.726603 1.207274 27 6 0 3.990794 -0.017097 -0.785971 28 6 0 6.357910 -0.324090 0.655503 29 6 0 5.190871 0.386918 -1.349334 30 6 0 6.380044 0.235778 -0.627391 31 6 0 7.626283 0.652391 -1.204491 32 1 0 -1.530046 -1.997427 1.061943 33 1 0 -0.313477 1.081797 1.108089 34 1 0 -1.735789 0.429431 1.952787 35 1 0 -0.160510 -2.178874 -1.666714 36 1 0 -1.815196 -2.714673 -1.308039 37 1 0 -0.436345 -3.526920 -0.546342 38 1 0 -1.012990 1.183549 -1.365863 39 1 0 -2.758167 0.034156 -2.532318 40 1 0 -5.982969 -1.275880 0.984881 41 1 0 -5.163908 -0.272634 -3.113444 42 1 0 -3.613699 2.120668 2.212702 43 1 0 3.102708 -1.306853 3.218045 44 1 0 -2.867104 4.390587 -1.200624 45 1 0 5.152880 -1.174108 2.194871 46 1 0 3.064557 0.097146 -1.336347 47 1 0 7.280868 -0.447078 1.210475 48 1 0 5.210572 0.819727 -2.343057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755592 4.676628 0.000000 4 O 4.599715 4.266360 6.292705 0.000000 5 N 5.073761 3.507208 6.083332 2.957229 0.000000 6 N 2.560109 5.326264 8.705821 3.094898 4.811238 7 N 5.960510 4.643846 6.400501 2.824451 1.353472 8 N 7.159339 4.714853 5.975911 4.773106 2.188169 9 N 9.347974 12.814243 15.748438 9.486948 11.059554 10 C 3.851008 2.891658 5.669537 1.406764 2.467394 11 C 2.834448 3.106911 6.372567 2.392343 3.829928 12 C 3.663054 2.940870 6.368568 2.407124 1.449637 13 C 5.014881 2.369896 4.133600 2.419629 2.855130 14 C 3.920851 4.114523 6.398557 2.824131 5.019519 15 C 1.745011 4.151610 7.839123 3.014465 4.311983 16 C 5.234336 1.352219 3.588364 3.734407 3.369819 17 C 6.251439 3.613587 3.610516 2.746005 3.612743 18 C 2.534319 6.247272 9.963069 4.362956 5.656520 19 C 6.542726 2.333202 2.343813 4.864703 4.395333 20 C 7.400210 4.108172 2.353828 4.133955 4.586044 21 C 5.943016 3.577844 5.813131 4.189380 1.340465 22 C 1.715535 6.006728 10.147159 5.111127 5.868186 23 C 7.497857 3.587439 1.341132 4.989543 4.889723 24 C 3.981577 7.622272 11.115917 5.148985 6.607359 25 C 7.097787 5.189496 6.301249 4.032846 2.089274 26 C 4.705541 8.724351 12.422929 6.530706 7.789623 27 C 4.968970 8.021239 11.039778 4.836137 6.610135 28 C 6.079533 9.992601 13.521731 7.446638 8.795521 29 C 6.287218 9.382424 12.256664 6.008154 7.765975 30 C 6.759387 10.288736 13.447099 7.223094 8.785705 31 C 8.190410 11.681631 14.707689 8.451547 10.023997 32 H 2.775226 2.359728 6.080352 3.304500 4.075686 33 H 3.334278 3.904268 7.419158 2.568787 2.075251 34 H 3.346345 2.317431 6.386277 3.352882 2.059637 35 H 4.388050 4.965855 6.944818 2.534699 5.202590 36 H 4.787526 3.923926 5.467582 3.116695 5.151465 37 H 3.827503 4.628436 7.092626 3.850436 5.928582 38 H 5.212835 4.584348 6.350540 0.972470 2.488776 39 H 6.458624 4.491695 4.493296 2.328695 3.847236 40 H 6.949129 2.570430 2.608404 5.836232 5.085649 41 H 8.353038 5.191087 2.597651 4.752838 5.391547 42 H 5.823228 3.153854 5.825011 4.845581 2.128019 43 H 2.452408 6.815841 11.105905 6.150684 6.683679 44 H 8.043778 6.191530 6.756482 4.633571 3.130130 45 H 4.439173 8.714836 12.667205 7.041121 8.081977 46 H 4.898322 7.387811 10.111641 3.882540 5.892346 47 H 6.780115 10.858928 14.518252 8.493390 9.731960 48 H 7.108278 9.845951 12.367097 6.148705 8.027156 6 7 8 9 10 6 N 0.000000 7 N 5.130426 0.000000 8 N 6.980287 2.254774 0.000000 9 N 7.612600 10.698723 12.768851 0.000000 10 C 3.203525 2.980904 4.424093 10.334679 0.000000 11 C 2.491470 4.471305 5.864696 10.046303 1.558367 12 C 3.551512 2.430230 3.603360 10.354085 1.549000 13 C 4.652258 3.361873 4.203358 11.780552 1.536038 14 C 3.034556 5.407057 6.926105 10.128059 2.553835 15 C 1.297454 4.929528 6.487763 8.869615 2.547015 16 C 5.509527 4.205699 4.390068 12.886136 2.574283 17 C 5.475842 3.643990 4.509524 12.167820 2.548439 18 C 1.379296 6.027239 7.802886 6.864822 4.411320 19 C 6.842400 5.099845 4.860421 14.184487 3.864204 20 C 6.815351 4.634448 4.967492 13.524024 3.842684 21 C 6.049453 2.199937 1.323639 12.301771 3.533941 22 C 2.314179 6.502375 7.985304 7.766087 4.791721 23 C 7.380689 5.253374 5.111315 14.449863 4.328415 24 C 2.458250 6.739049 8.670107 5.389329 5.516192 25 C 6.440851 1.321879 1.355371 11.803557 4.085033 26 C 3.736048 7.974636 9.821663 4.831790 6.818994 27 C 2.841435 6.462366 8.566886 4.832301 5.547240 28 C 4.873875 8.821482 10.748226 3.509339 7.912322 29 C 4.224028 7.476243 9.610475 3.509752 6.841452 30 C 5.069689 8.600193 10.652812 2.595174 7.922898 31 C 6.470819 9.731248 11.799509 1.160002 9.244402 32 H 3.327965 4.961005 5.978790 10.940195 2.140744 33 H 2.964198 2.720436 4.198896 9.369044 2.164732 34 H 3.991417 3.305040 3.917086 10.998459 2.197746 35 H 2.808515 5.334671 7.110544 9.347421 2.830015 36 H 4.068639 5.512396 6.830450 11.091841 2.771330 37 H 3.274976 6.411620 7.883656 10.194395 3.500353 38 H 3.769557 1.992459 4.082284 9.653276 1.934936 39 H 5.247111 3.539391 4.825748 11.464110 2.713514 40 H 7.577896 5.922802 5.388325 15.027521 4.725740 41 H 7.554823 5.217771 5.568708 13.929961 4.711417 42 H 6.375473 3.227746 2.152861 12.897852 3.925029 43 H 3.356744 7.350499 8.732723 7.730687 5.807868 44 H 7.161988 2.101102 2.150413 12.002167 4.923946 45 H 4.091015 8.431121 10.131605 5.633758 7.126138 46 H 2.472601 5.647315 7.818265 5.649925 4.744675 47 H 5.836513 9.802485 11.669795 3.492126 8.900163 48 H 4.856446 7.560843 9.749289 3.492491 7.154493 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910930 3.075411 0.000000 15 C 1.507534 2.900736 3.870977 2.495322 0.000000 16 C 3.166830 3.088446 1.393901 3.837520 4.492085 17 C 3.567254 3.638338 1.394849 3.628516 4.912766 18 C 3.672808 4.412004 5.890265 4.293290 2.217677 19 C 4.447711 4.387823 2.448947 4.860629 5.831855 20 C 4.744810 4.797879 2.438521 4.689564 6.168728 21 C 4.829818 2.528380 3.456444 6.032853 5.414217 22 C 3.915454 4.551344 6.182100 4.770533 2.436309 23 C 5.075544 5.073220 2.792477 5.193520 6.529444 24 C 4.941083 5.523981 7.021234 5.352793 3.585984 25 C 5.612395 3.475188 4.082788 6.531283 6.171788 26 C 6.160073 6.703442 8.326689 6.588516 4.722498 27 C 5.226070 5.710855 7.009162 5.442373 4.126574 28 C 7.353986 7.817173 9.424489 7.674123 5.972503 29 C 6.587460 6.981277 8.277673 6.710260 5.511263 30 C 7.538428 7.938921 9.403990 7.727830 6.302863 31 C 8.919135 9.262583 10.705737 9.041830 7.719960 32 H 1.093361 2.820312 2.635206 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184324 2.624643 34 H 2.746493 1.088993 2.863171 4.224694 3.072741 35 H 2.167598 4.191684 3.541374 1.090545 2.755717 36 H 2.171107 4.245502 2.704237 1.092562 3.447522 37 H 2.163664 4.706018 4.018005 1.092473 2.726278 38 H 3.224505 2.424311 2.713551 3.780875 3.754878 39 H 3.755005 3.880101 2.130443 3.634373 4.939085 40 H 5.160537 5.068035 3.424298 5.641046 6.474514 41 H 5.625923 5.705837 3.422496 5.392468 7.024417 42 H 4.988062 2.864140 3.752878 6.272099 5.569391 43 H 4.950296 5.421941 7.181670 5.813773 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021124 45 H 6.338531 6.921033 8.607436 6.861653 4.845924 46 H 4.583198 5.063738 6.148139 4.728035 3.726660 47 H 8.289263 8.742852 10.415734 8.629946 6.866037 48 H 7.054663 7.380836 8.513502 7.064866 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630680 6.796804 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135676 2.424647 0.000000 21 C 3.512649 4.146249 6.839459 4.231981 4.779340 22 C 6.655698 7.280748 1.367527 8.011143 8.550960 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900727 7.769911 1.475711 9.254230 9.142746 25 C 4.684829 4.171940 7.311848 5.296245 4.834830 26 C 9.124268 9.134439 2.510007 10.489533 10.501682 27 C 8.074020 7.529426 2.484058 9.380457 8.907529 28 C 10.313611 10.123241 3.780474 11.671560 11.503340 29 C 9.392839 8.694986 3.763682 10.681051 10.061430 30 C 10.435262 9.928396 4.269683 11.759954 11.305609 31 C 11.783014 11.147783 5.704833 13.092685 12.514527 32 H 2.751531 3.851427 4.310060 3.981738 4.821668 33 H 4.138270 4.472276 3.620173 5.461278 5.724229 34 H 2.923654 4.159919 4.699437 4.202544 5.157467 35 H 4.563968 3.834145 4.110204 5.585825 4.990167 36 H 3.375081 3.006839 5.356550 4.162093 3.855509 37 H 4.556875 4.632057 4.321597 5.525385 5.585749 38 H 3.997447 2.872092 4.913252 5.045399 4.186475 39 H 3.350832 1.082975 6.587516 3.865994 2.145346 40 H 2.151577 3.865440 8.647538 1.082441 3.409973 41 H 3.839279 2.163303 8.902123 3.399889 1.083115 42 H 3.413922 4.632969 7.091080 4.060339 5.146429 43 H 7.573005 8.317813 2.212378 8.918194 9.575194 44 H 5.569297 4.710963 8.037674 6.064275 5.265052 45 H 9.262123 9.535479 2.740316 10.628010 10.875575 46 H 7.297142 6.558676 2.673346 8.561408 7.928415 47 H 11.252927 11.158222 4.654764 12.618535 12.536039 48 H 9.718210 8.765730 4.630848 10.952568 10.099852 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793359 8.844424 0.000000 24 C 7.843546 2.537865 9.783529 0.000000 25 C 2.091330 7.716191 5.337619 8.016084 0.000000 26 C 8.969227 3.031487 11.090755 1.400543 9.219345 27 C 7.912578 3.763501 9.721806 1.400290 7.723325 28 C 9.999794 4.411581 12.189340 2.421708 10.038480 29 C 9.060458 4.946480 10.952176 2.422041 8.678696 30 C 10.041828 5.207873 12.127890 2.794155 9.794269 31 C 11.273885 6.619065 13.399595 4.229328 10.874932 32 H 4.832750 4.221059 4.846775 5.693994 5.970476 33 H 3.238881 3.841725 6.110488 4.618108 3.884570 34 H 2.644493 4.519788 5.146232 5.958098 4.136263 35 H 6.343519 4.880741 5.734999 4.918785 6.513621 36 H 6.019820 5.791753 4.337311 6.413440 6.495760 37 H 6.910556 4.656943 5.955564 5.393396 7.551920 38 H 3.704532 5.656312 5.087188 5.589057 3.184292 39 H 4.595394 7.261732 3.369126 7.389940 4.182203 40 H 4.722686 8.516362 2.161401 9.973865 6.027006 41 H 5.583602 9.420751 2.144272 9.812063 5.308401 42 H 1.080324 6.936074 4.875493 8.214264 3.150689 43 H 7.627230 1.079887 9.814690 2.942655 8.520789 44 H 3.135597 8.553193 5.900964 8.606049 1.080414 45 H 9.184803 2.744468 11.344377 2.162216 9.659687 46 H 7.222803 4.025600 8.807583 2.146609 6.914383 47 H 10.899904 5.074690 13.184829 3.404349 11.001007 48 H 9.327883 5.884776 11.093453 3.405005 8.708211 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527953 8.391101 33 H 5.758144 4.829262 6.832917 6.067918 6.966409 34 H 7.024221 6.363484 8.231567 7.673618 8.518307 35 H 6.212581 4.762595 7.163988 5.943172 7.049084 36 H 7.669873 6.423316 8.738996 7.662020 8.736727 37 H 6.492401 5.654718 7.606869 6.901339 7.786374 38 H 6.948528 5.178386 7.790319 6.254821 7.490031 39 H 8.782980 6.971429 9.664026 8.044321 9.336824 40 H 11.151150 10.207664 12.381910 11.535517 12.559006 41 H 11.193810 9.449391 12.122702 10.524663 11.819550 42 H 9.271610 8.449284 10.384349 9.654763 10.559064 43 H 2.929373 4.299338 4.257791 5.300022 5.282804 44 H 9.813075 8.162743 10.524935 8.999024 10.153855 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280833 3.311161 0.000000 34 H 9.882636 2.593371 1.778220 0.000000 35 H 8.298425 3.058451 4.284263 4.731337 0.000000 36 H 10.024438 2.492502 4.744051 4.530417 1.775870 37 H 9.105260 2.474291 4.898215 4.856636 1.774414 38 H 8.657090 4.034873 2.572958 3.479162 3.481828 39 H 10.487236 4.307473 4.508505 4.617106 3.520596 40 H 13.918452 4.511662 6.141414 4.677977 6.461222 41 H 12.964904 5.797734 6.571340 6.157239 5.546239 42 H 11.839351 4.756528 3.631927 2.540548 6.742437 43 H 6.622702 5.156363 4.672032 5.294017 5.938846 44 H 11.139357 6.907507 4.774857 5.187931 7.120443 45 H 4.583610 6.828095 6.012592 7.076983 6.644811 46 H 4.597284 5.590117 4.284381 5.828562 3.961119 47 H 2.675855 8.947506 7.747388 9.089521 8.164034 48 H 2.675816 8.060169 6.518758 8.176707 6.188503 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980328 4.815875 0.000000 39 H 3.153429 4.692144 2.393191 0.000000 40 H 4.969702 6.178743 6.022913 4.948357 0.000000 41 H 4.520720 6.287308 4.733352 2.493876 4.298097 42 H 6.245858 7.042951 4.521948 5.253636 4.319435 43 H 6.830313 5.623540 6.644794 8.319545 9.356148 44 H 7.183507 8.308044 3.708117 4.556728 6.825972 45 H 7.949705 6.655029 7.500355 9.294669 11.201855 46 H 5.631973 5.100419 4.219898 5.944613 9.440924 47 H 9.706868 8.492774 8.836546 10.724845 13.291621 48 H 7.932507 7.349095 6.310310 8.009603 11.864321 41 42 43 44 45 41 H 0.000000 42 H 6.041430 0.000000 43 H 10.463953 7.607151 0.000000 44 H 5.538937 4.166622 9.360776 0.000000 45 H 11.637310 9.365296 2.295149 10.335151 0.000000 46 H 8.426295 7.828762 4.766042 7.323706 4.294960 47 H 13.175703 11.237855 4.714507 11.497727 2.454780 48 H 10.460238 10.015746 6.315955 8.905338 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966011628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544853216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.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. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3046 1942. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000003422 -0.000002399 2 9 0.000000370 -0.000002255 -0.000000393 3 9 -0.000000423 0.000002029 0.000000455 4 8 -0.000000320 0.000001746 0.000000586 5 7 0.000000077 -0.000000918 0.000003224 6 7 0.000000180 -0.000000394 -0.000001476 7 7 -0.000000059 0.000000521 0.000004044 8 7 0.000000389 -0.000000826 0.000005561 9 7 -0.000000530 0.000001910 -0.000000517 10 6 -0.000000034 0.000000103 0.000000282 11 6 0.000000051 -0.000000294 -0.000001797 12 6 0.000000315 -0.000001342 0.000001382 13 6 -0.000000131 0.000000704 0.000000201 14 6 -0.000000270 0.000001118 -0.000003135 15 6 0.000000111 -0.000001354 -0.000001798 16 6 0.000000250 -0.000000557 0.000000146 17 6 -0.000000433 0.000002493 0.000000569 18 6 0.000000344 -0.000001443 -0.000001764 19 6 -0.000000151 -0.000000148 -0.000000117 20 6 -0.000000525 0.000002868 0.000000691 21 6 0.000000470 -0.000001664 0.000004315 22 6 0.000000622 -0.000003318 -0.000002329 23 6 -0.000000103 0.000001586 0.000000497 24 6 0.000000072 -0.000000854 -0.000001599 25 6 0.000000016 0.000000648 0.000005786 26 6 0.000000139 -0.000001747 -0.000002214 27 6 -0.000000194 0.000000882 -0.000000686 28 6 0.000000036 -0.000001139 -0.000001761 29 6 -0.000000385 0.000001575 -0.000000519 30 6 -0.000000196 0.000000618 -0.000001035 31 6 0.000000137 0.000001445 -0.000000955 32 1 0.000000222 -0.000001438 -0.000002129 33 1 0.000000334 -0.000001496 0.000001647 34 1 0.000000410 -0.000002608 0.000001120 35 1 -0.000000449 0.000002188 -0.000002717 36 1 -0.000000397 0.000001735 -0.000003083 37 1 -0.000000204 0.000000690 -0.000004488 38 1 -0.000000249 0.000001852 0.000001931 39 1 -0.000000559 0.000003398 0.000000803 40 1 0.000000237 -0.000001169 -0.000000163 41 1 -0.000000720 0.000004245 0.000000989 42 1 0.000000508 -0.000002857 0.000003840 43 1 0.000000734 -0.000004387 -0.000002359 44 1 -0.000000164 0.000001628 0.000006631 45 1 0.000000495 -0.000003154 -0.000002589 46 1 -0.000000295 0.000001682 -0.000000468 47 1 0.000000322 -0.000001872 -0.000002184 48 1 -0.000000497 0.000002993 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006631 RMS 0.000001828 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 0.000000062 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 108 DE= 2.23D-11 DEPred=-4.41D-11 R=-5.05D-01 Trust test=-5.05D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00308 0.00389 0.00495 0.00581 Eigenvalues --- 0.00644 0.00913 0.01196 0.01479 0.01591 Eigenvalues --- 0.01693 0.01865 0.01958 0.02084 0.02102 Eigenvalues --- 0.02149 0.02163 0.02166 0.02196 0.02208 Eigenvalues --- 0.02212 0.02216 0.02239 0.02249 0.02272 Eigenvalues --- 0.02275 0.02286 0.02303 0.02332 0.02474 Eigenvalues --- 0.02518 0.02660 0.02791 0.03643 0.03888 Eigenvalues --- 0.04988 0.05188 0.05301 0.05585 0.05615 Eigenvalues --- 0.05694 0.06049 0.06517 0.06566 0.06940 Eigenvalues --- 0.07608 0.08375 0.08447 0.09314 0.12342 Eigenvalues --- 0.14690 0.14848 0.15518 0.15895 0.15962 Eigenvalues --- 0.15988 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16035 0.16099 0.16166 0.16422 0.16929 Eigenvalues --- 0.17577 0.19467 0.21019 0.21908 0.22163 Eigenvalues --- 0.22823 0.23195 0.23278 0.23903 0.24075 Eigenvalues --- 0.24176 0.24732 0.24840 0.25028 0.25274 Eigenvalues --- 0.25443 0.25878 0.26140 0.26531 0.27374 Eigenvalues --- 0.28529 0.29041 0.29919 0.30926 0.32008 Eigenvalues --- 0.32632 0.32744 0.34216 0.34516 0.34525 Eigenvalues --- 0.34577 0.34613 0.34805 0.34865 0.35128 Eigenvalues --- 0.35471 0.35491 0.35545 0.35612 0.35654 Eigenvalues --- 0.35750 0.35806 0.36046 0.36089 0.36275 Eigenvalues --- 0.36683 0.40360 0.41580 0.41827 0.42620 Eigenvalues --- 0.43054 0.43593 0.44106 0.45982 0.46051 Eigenvalues --- 0.46609 0.46839 0.47546 0.47777 0.47854 Eigenvalues --- 0.48122 0.49002 0.50052 0.50153 0.52054 Eigenvalues --- 0.52506 0.53602 0.55308 0.56401 0.61481 Eigenvalues --- 0.63933 0.65623 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.60909090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58369 0.41631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 0.00000 1.56202 A2 1.87490 0.00000 -0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 -0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89677 0.00000 0.00000 -0.00000 0.00000 1.89678 A23 1.87800 0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 -0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 -0.00000 0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 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3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.081811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700863 2.596254 2 9 0 -3.549680 -1.000764 1.766262 3 9 0 -6.991783 -0.957085 -1.399313 4 8 0 -0.814822 0.236792 -1.265377 5 7 0 -2.119592 2.019193 0.700791 6 7 0 1.555881 -1.052526 0.249818 7 7 0 -1.849192 2.725842 -0.421447 8 7 0 -3.659189 3.572168 0.623372 9 7 0 8.633515 0.989631 -1.670696 10 6 0 -1.514225 -0.222240 -0.134399 11 6 0 -0.878656 -1.580649 0.289016 12 6 0 -1.367567 0.817611 1.004285 13 6 0 -2.998774 -0.433036 -0.467702 14 6 0 -0.818994 -2.561774 -0.886268 15 6 0 0.489609 -1.408111 0.897900 16 6 0 -3.943031 -0.806603 0.487172 17 6 0 -3.470912 -0.247074 -1.766974 18 6 0 2.659176 -0.984088 1.074750 19 6 0 -5.286094 -0.989005 0.207878 20 6 0 -4.810041 -0.419438 -2.100342 21 6 0 -3.204260 2.529781 1.300491 22 6 0 2.417779 -1.300063 2.383191 23 6 0 -5.695324 -0.787503 -1.100870 24 6 0 3.954258 -0.573954 0.498316 25 6 0 -2.799551 3.644635 -0.421999 26 6 0 5.152425 -0.726634 1.207262 27 6 0 3.990786 -0.017059 -0.785952 28 6 0 6.357911 -0.324115 0.655494 29 6 0 5.190862 0.386962 -1.349313 30 6 0 6.380039 0.235791 -0.627385 31 6 0 7.626277 0.652409 -1.204482 32 1 0 -1.530048 -1.997427 1.061947 33 1 0 -0.313472 1.081795 1.108078 34 1 0 -1.735785 0.429437 1.952779 35 1 0 -0.160513 -2.178887 -1.666710 36 1 0 -1.815200 -2.714683 -1.308031 37 1 0 -0.436349 -3.526928 -0.546333 38 1 0 -1.012988 1.183538 -1.365873 39 1 0 -2.758172 0.034144 -2.532319 40 1 0 -5.982968 -1.275871 0.984894 41 1 0 -5.163915 -0.272643 -3.113438 42 1 0 -3.613688 2.120684 2.212691 43 1 0 3.102710 -1.306863 3.218044 44 1 0 -2.867089 4.390582 -1.200649 45 1 0 5.152885 -1.174168 2.194846 46 1 0 3.064546 0.097207 -1.336318 47 1 0 7.280872 -0.447128 1.210454 48 1 0 5.210559 0.819800 -2.343024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599721 4.266360 6.292705 0.000000 5 N 5.073770 3.507209 6.083331 2.957228 0.000000 6 N 2.560109 5.326259 8.705821 3.094898 4.811230 7 N 5.960519 4.643848 6.400502 2.824449 1.353472 8 N 7.159348 4.714859 5.975916 4.773105 2.188169 9 N 9.347974 12.814234 15.748439 9.486945 11.059533 10 C 3.851012 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106910 6.372567 2.392343 3.829927 12 C 3.663063 2.940869 6.368567 2.407124 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855129 14 C 3.920847 4.114524 6.398560 2.824130 5.019518 15 C 1.745011 4.151607 7.839123 3.014467 4.311983 16 C 5.234335 1.352219 3.588365 3.734407 3.369819 17 C 6.251441 3.613587 3.610516 2.746004 3.612741 18 C 2.534319 6.247268 9.963069 4.362958 5.656516 19 C 6.542725 2.333202 2.343813 4.864703 4.395333 20 C 7.400211 4.108172 2.353828 4.133954 4.586042 21 C 5.943025 3.577850 5.813133 4.189379 1.340465 22 C 1.715535 6.006724 10.147159 5.111133 5.868191 23 C 7.497856 3.587439 1.341132 4.989543 4.889722 24 C 3.981577 7.622265 11.115917 5.148985 6.607349 25 C 7.097796 5.189501 6.301253 4.032845 2.089274 26 C 4.705541 8.724349 12.422928 6.530710 7.789629 27 C 4.968968 8.021227 11.039777 4.836130 6.610102 28 C 6.079533 9.992597 13.521731 7.446640 8.795521 29 C 6.287216 9.382412 12.256664 6.008147 7.765941 30 C 6.759386 10.288728 13.447099 7.223092 8.785688 31 C 8.190409 11.681623 14.707690 8.451544 10.023978 32 H 2.775225 2.359726 6.080351 3.304500 4.075687 33 H 3.334287 3.904267 7.419157 2.568788 2.075252 34 H 3.346353 2.317429 6.386273 3.352882 2.059637 35 H 4.388047 4.965855 6.944822 2.534698 5.202588 36 H 4.787522 3.923929 5.467586 3.116694 5.151466 37 H 3.827496 4.628437 7.092629 3.850436 5.928582 38 H 5.212842 4.584348 6.350542 0.972470 2.488773 39 H 6.458627 4.491695 4.493296 2.328694 3.847233 40 H 6.949126 2.570430 2.608405 5.836232 5.085649 41 H 8.353039 5.191087 2.597650 4.752838 5.391545 42 H 5.823237 3.153860 5.825011 4.845581 2.128019 43 H 2.452409 6.815838 11.105905 6.150690 6.683685 44 H 8.043787 6.191535 6.756487 4.633569 3.130130 45 H 4.439174 8.714837 12.667204 7.041127 8.081997 46 H 4.898320 7.387796 10.111640 3.882526 5.892294 47 H 6.780115 10.858927 14.518252 8.493395 9.731969 48 H 7.108276 9.845937 12.367097 6.148694 8.027109 6 7 8 9 10 6 N 0.000000 7 N 5.130417 0.000000 8 N 6.980279 2.254773 0.000000 9 N 7.612600 10.698701 12.768822 0.000000 10 C 3.203522 2.980903 4.424094 10.334674 0.000000 11 C 2.491470 4.471305 5.864698 10.046304 1.558366 12 C 3.551505 2.430230 3.603360 10.354070 1.549000 13 C 4.652257 3.361873 4.203361 11.780549 1.536038 14 C 3.034560 5.407055 6.926107 10.128067 2.553835 15 C 1.297454 4.929527 6.487763 8.869615 2.547015 16 C 5.509524 4.205701 4.390074 12.886131 2.574282 17 C 5.475843 3.643989 4.509525 12.167821 2.548439 18 C 1.379295 6.027235 7.802880 6.864822 4.411319 19 C 6.842399 5.099847 4.860427 14.184483 3.864204 20 C 6.815352 4.634448 4.967494 13.524026 3.842684 21 C 6.049445 2.199937 1.323639 12.301746 3.533942 22 C 2.314179 6.502380 7.985307 7.766086 4.791724 23 C 7.380689 5.253374 5.111319 14.449863 4.328415 24 C 2.458250 6.739039 8.670094 5.389329 5.516189 25 C 6.440843 1.321879 1.355371 11.803529 4.085033 26 C 3.736045 7.974642 9.821668 4.831790 6.818995 27 C 2.841438 6.462330 8.566846 4.832301 5.547231 28 C 4.873873 8.821483 10.748224 3.509340 7.912321 29 C 4.224030 7.476206 9.610433 3.509752 6.841443 30 C 5.069689 8.600175 10.652789 2.595174 7.922893 31 C 6.470819 9.731227 11.799483 1.160001 9.244397 32 H 3.327965 4.961006 5.978793 10.940195 2.140744 33 H 2.964189 2.720436 4.198895 9.369027 2.164732 34 H 3.991411 3.305039 3.917086 10.998445 2.197746 35 H 2.808520 5.334668 7.110544 9.347431 2.830015 36 H 4.068643 5.512395 6.830454 11.091850 2.771330 37 H 3.274982 6.411619 7.883658 10.194408 3.500354 38 H 3.769553 1.992456 4.082282 9.653266 1.934936 39 H 5.247113 3.539388 4.825746 11.464113 2.713513 40 H 7.577893 5.922804 5.388332 15.027516 4.725740 41 H 7.554825 5.217770 5.568709 13.929965 4.711417 42 H 6.375467 3.227746 2.152861 12.897828 3.925031 43 H 3.356744 7.350506 8.732728 7.730685 5.807872 44 H 7.161979 2.101102 2.150413 12.002138 4.923947 45 H 4.091010 8.431141 10.131627 5.633759 7.126142 46 H 2.472607 5.647258 7.818206 5.649925 4.744660 47 H 5.836510 9.802495 11.669805 3.492126 8.900166 48 H 4.856450 7.560790 9.749229 3.492491 7.154481 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075413 0.000000 15 C 1.507534 2.900735 3.870977 2.495322 0.000000 16 C 3.166829 3.088445 1.393901 3.837521 4.492083 17 C 3.567255 3.638337 1.394849 3.628518 4.912768 18 C 3.672808 4.412000 5.890265 4.293291 2.217677 19 C 4.447711 4.387822 2.448947 4.860631 5.831854 20 C 4.744811 4.797877 2.438521 4.689567 6.168729 21 C 4.829820 2.528380 3.456446 6.032855 5.414217 22 C 3.915454 4.551348 6.182101 4.770532 2.436309 23 C 5.075544 5.073219 2.792477 5.193523 6.529443 24 C 4.941083 5.523973 7.021233 5.352797 3.585983 25 C 5.612395 3.475188 4.082791 6.531284 6.171787 26 C 6.160070 6.703447 8.326690 6.588509 4.722496 27 C 5.226073 5.710829 7.009156 5.442391 4.126575 28 C 7.353984 7.817173 9.424489 7.674119 5.972501 29 C 6.587463 6.981252 8.277667 6.710278 5.511264 30 C 7.538429 7.938908 9.403987 7.727837 6.302862 31 C 8.919136 9.262569 10.705735 9.041838 7.719960 32 H 1.093361 2.820313 2.635205 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184323 2.624642 34 H 2.746494 1.088993 2.863168 4.224694 3.072741 35 H 2.167598 4.191682 3.541376 1.090545 2.755717 36 H 2.171107 4.245502 2.704240 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726278 38 H 3.224505 2.424310 2.713553 3.780875 3.754878 39 H 3.755006 3.880099 2.130443 3.634375 4.939087 40 H 5.160536 5.068034 3.424298 5.641048 6.474512 41 H 5.625924 5.705835 3.422496 5.392471 7.024418 42 H 4.988065 2.864141 3.752880 6.272102 5.569391 43 H 4.950297 5.421946 7.181672 5.813771 3.495943 44 H 6.467501 4.458298 4.880763 7.254570 7.021124 45 H 6.338525 6.921049 8.607438 6.861636 4.845920 46 H 4.583204 5.063697 6.148130 4.728066 3.726662 47 H 8.289260 8.742859 10.415735 8.629937 6.866035 48 H 7.054668 7.380801 8.513494 7.064892 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630678 6.796806 0.000000 19 C 1.383869 2.783054 7.992422 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512653 4.146248 6.839453 4.231984 4.779340 22 C 6.655696 7.280751 1.367527 8.011142 8.550962 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900723 7.769912 1.475711 9.254227 9.142748 25 C 4.684833 4.171941 7.311843 5.296250 4.834832 26 C 9.124267 9.134441 2.510007 10.489532 10.501683 27 C 8.074012 7.529425 2.484058 9.380452 8.907529 28 C 10.313609 10.123242 3.780473 11.671558 11.503341 29 C 9.392831 8.694985 3.763681 10.681045 10.061431 30 C 10.435258 9.928397 4.269683 11.759951 11.305610 31 C 11.783009 11.147784 5.704833 13.092682 12.514529 32 H 2.751530 3.851426 4.310060 3.981737 4.821668 33 H 4.138269 4.472275 3.620168 5.461277 5.724229 34 H 2.923651 4.159916 4.699433 4.202541 5.157464 35 H 4.563969 3.834148 4.110207 5.585828 4.990171 36 H 3.375084 3.006842 5.356552 4.162096 3.855512 37 H 4.556877 4.632060 4.321599 5.525388 5.585752 38 H 3.997448 2.872094 4.913251 5.045401 4.186477 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647535 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413925 4.632969 7.091075 4.060342 5.146429 43 H 7.573004 8.317816 2.212378 8.918192 9.575196 44 H 5.569302 4.710964 8.037669 6.064280 5.265055 45 H 9.262124 9.535481 2.740315 10.628010 10.875576 46 H 7.297131 6.558674 2.673346 8.561401 7.928415 47 H 11.252927 11.158224 4.654763 12.618535 12.536041 48 H 9.718200 8.765729 4.630848 10.952561 10.099853 21 22 23 24 25 21 C 0.000000 22 C 6.888198 0.000000 23 C 4.793361 8.844424 0.000000 24 C 7.843535 2.537865 9.783528 0.000000 25 C 2.091330 7.716195 5.337623 8.016072 0.000000 26 C 8.969232 3.031489 11.090755 1.400543 9.219350 27 C 7.912543 3.763499 9.721804 1.400290 7.723286 28 C 9.999793 4.411582 12.189340 2.421708 10.038479 29 C 9.060420 4.946477 10.952175 2.422041 8.678655 30 C 10.041807 5.207871 12.127890 2.794155 9.794247 31 C 11.273862 6.619064 13.399595 4.229328 10.874907 32 H 4.832753 4.221059 4.846774 5.693994 5.970478 33 H 3.238880 3.841730 6.110487 4.618098 3.884569 34 H 2.644493 4.519792 5.146228 5.958091 4.136263 35 H 6.343519 4.880740 5.735002 4.918790 6.513620 36 H 6.019824 5.791752 4.337314 6.413444 6.495762 37 H 6.910559 4.656939 5.955567 5.393401 7.551921 38 H 3.704531 5.656317 5.087189 5.589053 3.184291 39 H 4.595393 7.261736 3.369126 7.389942 4.182202 40 H 4.722690 8.516358 2.161401 9.973861 6.027012 41 H 5.583601 9.420754 2.144272 9.812066 5.308402 42 H 1.080324 6.936077 4.875494 8.214254 3.150689 43 H 7.627235 1.079887 9.814690 2.942654 8.520794 44 H 3.135597 8.553197 5.900969 8.606037 1.080414 45 H 9.184824 2.744472 11.344377 2.162216 9.659709 46 H 7.222749 4.025596 8.807580 2.146609 6.914323 47 H 10.899913 5.074691 13.184830 3.404349 11.001016 48 H 9.327831 5.884773 11.093451 3.405004 8.708151 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149487 8.073727 7.527956 8.391101 33 H 5.758149 4.829230 6.832917 6.067887 6.966394 34 H 7.024225 6.363460 8.231567 7.673595 8.518295 35 H 6.212574 4.762617 7.163984 5.943193 7.049092 36 H 7.669866 6.423334 8.738992 7.662037 8.736734 37 H 6.492391 5.654743 7.606863 6.901364 7.786384 38 H 6.948533 5.178368 7.790320 6.254803 7.490023 39 H 8.782983 6.971431 9.664029 8.044322 9.336827 40 H 11.151147 10.207657 12.381907 11.535511 12.559001 41 H 11.193813 9.449395 12.122705 10.524668 11.819554 42 H 9.271615 8.449250 10.384348 9.654728 10.559045 43 H 2.929376 4.299333 4.257792 5.300017 5.282802 44 H 9.813080 8.162703 10.524935 8.998981 10.153832 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280816 3.311162 0.000000 34 H 9.882623 2.593372 1.778220 0.000000 35 H 8.298434 3.058451 4.284261 4.731336 0.000000 36 H 10.024447 2.492502 4.744050 4.530418 1.775870 37 H 9.105271 2.474291 4.898214 4.856637 1.774414 38 H 8.657081 4.034873 2.572957 3.479161 3.481827 39 H 10.487239 4.307473 4.508505 4.617103 3.520599 40 H 13.918448 4.511660 6.141412 4.677973 6.461224 41 H 12.964909 5.797734 6.571339 6.157236 5.546244 42 H 11.839330 4.756533 3.631926 2.540549 6.742439 43 H 6.622700 5.156362 4.672038 5.294022 5.938845 44 H 11.139331 6.907509 4.774857 5.187931 7.120442 45 H 4.583610 6.828089 6.012611 7.076999 6.644793 46 H 4.597285 5.590122 4.284330 5.828526 3.961158 47 H 2.675855 8.947502 7.747396 9.089529 8.164024 48 H 2.675816 8.060172 6.518716 8.176675 6.188534 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980328 4.815875 0.000000 39 H 3.153431 4.692147 2.393192 0.000000 40 H 4.969705 6.178745 6.022914 4.948357 0.000000 41 H 4.520724 6.287311 4.733354 2.493877 4.298097 42 H 6.245863 7.042955 4.521947 5.253634 4.319439 43 H 6.830311 5.623536 6.644800 8.319550 9.356145 44 H 7.183508 8.308044 3.708116 4.556727 6.825979 45 H 7.949688 6.655004 7.500366 9.294672 11.201854 46 H 5.632002 5.100461 4.219866 5.944614 9.440915 47 H 9.706859 8.492760 8.836552 10.724849 13.291619 48 H 7.932533 7.349131 6.310283 8.009604 11.864313 41 42 43 44 45 41 H 0.000000 42 H 6.041429 0.000000 43 H 10.463955 7.607155 0.000000 44 H 5.538939 4.166622 9.360782 0.000000 45 H 11.637310 9.365317 2.295160 10.335174 0.000000 46 H 8.426299 7.828712 4.766035 7.323644 4.294959 47 H 13.175706 11.237864 4.714510 11.497738 2.454780 48 H 10.460244 10.015697 6.315948 8.905274 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8967917581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8546759215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2403 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3338 2793. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000003480 -0.000002334 2 9 0.000000389 -0.000002275 -0.000000374 3 9 -0.000000331 0.000002027 0.000000490 4 8 -0.000000279 0.000001651 0.000000632 5 7 0.000000198 -0.000000941 0.000003303 6 7 0.000000029 -0.000000485 -0.000001696 7 7 0.000000086 0.000000658 0.000004140 8 7 0.000000289 -0.000000831 0.000005716 9 7 -0.000000232 0.000001969 -0.000000636 10 6 -0.000000014 0.000000178 0.000000170 11 6 0.000000021 -0.000000382 -0.000001799 12 6 0.000000302 -0.000001363 0.000001539 13 6 -0.000000095 0.000000699 0.000000194 14 6 -0.000000269 0.000001167 -0.000003110 15 6 0.000000160 -0.000001211 -0.000001841 16 6 0.000000062 -0.000000587 0.000000007 17 6 -0.000000394 0.000002425 0.000000616 18 6 0.000000192 -0.000001524 -0.000001781 19 6 0.000000048 -0.000000167 0.000000046 20 6 -0.000000524 0.000002888 0.000000701 21 6 0.000000328 -0.000001587 0.000004246 22 6 0.000000523 -0.000003276 -0.000002118 23 6 -0.000000278 0.000001592 0.000000368 24 6 0.000000102 -0.000000804 -0.000001562 25 6 -0.000000061 0.000000577 0.000005652 26 6 0.000000355 -0.000001743 -0.000002012 27 6 -0.000000154 0.000000898 -0.000000929 28 6 0.000000149 -0.000000921 -0.000001974 29 6 -0.000000049 0.000001509 -0.000000499 30 6 0.000000039 0.000000679 -0.000001159 31 6 -0.000000740 0.000001195 -0.000000577 32 1 0.000000201 -0.000001405 -0.000002179 33 1 0.000000303 -0.000001488 0.000001636 34 1 0.000000470 -0.000002578 0.000001096 35 1 -0.000000442 0.000002189 -0.000002737 36 1 -0.000000368 0.000001755 -0.000003064 37 1 -0.000000218 0.000000707 -0.000004470 38 1 -0.000000280 0.000001815 0.000001922 39 1 -0.000000586 0.000003422 0.000000808 40 1 0.000000205 -0.000001184 -0.000000186 41 1 -0.000000728 0.000004260 0.000000963 42 1 0.000000579 -0.000002878 0.000003758 43 1 0.000000724 -0.000004388 -0.000002349 44 1 -0.000000137 0.000001637 0.000006625 45 1 0.000000460 -0.000003021 -0.000002585 46 1 -0.000000318 0.000001572 -0.000000505 47 1 0.000000231 -0.000001774 -0.000002135 48 1 -0.000000531 0.000002827 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000117 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 23 109 DE= -4.55D-12 DEPred=-2.08D-11 R= 2.18D-01 Trust test= 2.18D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00292 0.00356 0.00475 0.00501 0.00638 Eigenvalues --- 0.00837 0.00937 0.01248 0.01483 0.01614 Eigenvalues --- 0.01689 0.01877 0.01951 0.02060 0.02100 Eigenvalues --- 0.02149 0.02158 0.02165 0.02198 0.02210 Eigenvalues --- 0.02214 0.02220 0.02233 0.02249 0.02268 Eigenvalues --- 0.02275 0.02286 0.02324 0.02332 0.02469 Eigenvalues --- 0.02519 0.02616 0.02728 0.03693 0.03891 Eigenvalues --- 0.04981 0.05273 0.05309 0.05552 0.05618 Eigenvalues --- 0.05709 0.06020 0.06478 0.06555 0.06954 Eigenvalues --- 0.07593 0.08425 0.08720 0.09314 0.12367 Eigenvalues --- 0.14492 0.15422 0.15618 0.15874 0.15982 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16017 Eigenvalues --- 0.16030 0.16124 0.16260 0.16532 0.16969 Eigenvalues --- 0.17605 0.19444 0.20998 0.21952 0.22080 Eigenvalues --- 0.22832 0.22864 0.23350 0.23887 0.24120 Eigenvalues --- 0.24360 0.24750 0.24831 0.25022 0.25267 Eigenvalues --- 0.25532 0.25882 0.26169 0.26624 0.27277 Eigenvalues --- 0.28532 0.28970 0.29839 0.31341 0.32340 Eigenvalues --- 0.32722 0.33328 0.34263 0.34515 0.34521 Eigenvalues --- 0.34593 0.34660 0.34816 0.35059 0.35193 Eigenvalues --- 0.35488 0.35533 0.35555 0.35635 0.35693 Eigenvalues --- 0.35768 0.35999 0.36062 0.36221 0.36507 Eigenvalues --- 0.36863 0.40284 0.41609 0.42144 0.42509 Eigenvalues --- 0.42965 0.43654 0.44499 0.45933 0.46531 Eigenvalues --- 0.46805 0.47240 0.47605 0.47830 0.48030 Eigenvalues --- 0.48890 0.49317 0.49599 0.50254 0.52410 Eigenvalues --- 0.53360 0.53815 0.55637 0.56607 0.61847 Eigenvalues --- 0.65267 0.66012 1.30109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.54169514D-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= 2.92206050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94514 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 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0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.017611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700844 2.596252 2 9 0 -3.549687 -1.000775 1.766251 3 9 0 -6.991775 -0.957087 -1.399340 4 8 0 -0.814819 0.236816 -1.265364 5 7 0 -2.119605 2.019190 0.700822 6 7 0 1.555885 -1.052526 0.249812 7 7 0 -1.849211 2.725853 -0.421408 8 7 0 -3.659215 3.572154 0.623421 9 7 0 8.633528 0.989584 -1.670716 10 6 0 -1.514226 -0.222230 -0.134394 11 6 0 -0.878653 -1.580642 0.289008 12 6 0 -1.367574 0.817609 1.004303 13 6 0 -2.998773 -0.433028 -0.467706 14 6 0 -0.818987 -2.561755 -0.886285 15 6 0 0.489611 -1.408105 0.897894 16 6 0 -3.943033 -0.806606 0.487161 17 6 0 -3.470905 -0.247060 -1.766979 18 6 0 2.659178 -0.984081 1.074747 19 6 0 -5.286093 -0.989012 0.207859 20 6 0 -4.810032 -0.419426 -2.100355 21 6 0 -3.204277 2.529764 1.300528 22 6 0 2.417775 -1.300043 2.383190 23 6 0 -5.695318 -0.787502 -1.100890 24 6 0 3.954262 -0.573955 0.498312 25 6 0 -2.799578 3.644639 -0.421950 26 6 0 5.152420 -0.726562 1.207290 27 6 0 3.990803 -0.017145 -0.785993 28 6 0 6.357907 -0.324054 0.655518 29 6 0 5.190881 0.386864 -1.349358 30 6 0 6.380048 0.235766 -0.627397 31 6 0 7.626288 0.652372 -1.204498 32 1 0 -1.530045 -1.997428 1.061934 33 1 0 -0.313480 1.081797 1.108097 34 1 0 -1.735788 0.429422 1.952793 35 1 0 -0.160506 -2.178860 -1.666723 36 1 0 -1.815192 -2.714663 -1.308051 37 1 0 -0.436340 -3.526911 -0.546357 38 1 0 -1.012995 1.183561 -1.365855 39 1 0 -2.758162 0.034166 -2.532319 40 1 0 -5.982971 -1.275886 0.984869 41 1 0 -5.163901 -0.272626 -3.113452 42 1 0 -3.613701 2.120652 2.212723 43 1 0 3.102703 -1.306839 3.218046 44 1 0 -2.867121 4.390594 -1.200592 45 1 0 5.152871 -1.174028 2.194905 46 1 0 3.064571 0.097066 -1.336384 47 1 0 7.280861 -0.447009 1.210505 48 1 0 5.210588 0.819635 -2.343098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599708 4.266360 6.292705 0.000000 5 N 5.073747 3.507202 6.083334 2.957231 0.000000 6 N 2.560109 5.326269 8.705821 3.094900 4.811245 7 N 5.960499 4.643838 6.400498 2.824453 1.353472 8 N 7.159323 4.714843 5.975914 4.773109 2.188169 9 N 9.347975 12.814250 15.748438 9.486951 11.059573 10 C 3.851002 2.891659 5.669537 1.406764 2.467394 11 C 2.834448 3.106914 6.372566 2.392342 3.829927 12 C 3.663041 2.940869 6.368570 2.407124 1.449637 13 C 5.014877 2.369896 4.133600 2.419629 2.855130 14 C 3.920856 4.114527 6.398555 2.824131 5.019519 15 C 1.745012 4.151613 7.839122 3.014463 4.311983 16 C 5.234334 1.352219 3.588364 3.734407 3.369817 17 C 6.251435 3.613587 3.610516 2.746005 3.612748 18 C 2.534319 6.247276 9.963069 4.362954 5.656521 19 C 6.542725 2.333202 2.343813 4.864703 4.395332 20 C 7.400207 4.108172 2.353828 4.133955 4.586048 21 C 5.943000 3.577836 5.813137 4.189382 1.340465 22 C 1.715535 6.006728 10.147157 5.111121 5.868176 23 C 7.497856 3.587439 1.341131 4.989544 4.889725 24 C 3.981577 7.622277 11.115917 5.148985 6.607366 25 C 7.097774 5.189486 6.301246 4.032849 2.089274 26 C 4.705540 8.724351 12.422928 6.530702 7.789610 27 C 4.968972 8.021251 11.039779 4.836145 6.610172 28 C 6.079533 9.992603 13.521731 7.446635 8.795514 29 C 6.287219 9.382436 12.256665 6.008162 7.766012 30 C 6.759388 10.288743 13.447099 7.223096 8.785720 31 C 8.190411 11.681638 14.707688 8.451549 10.024015 32 H 2.775228 2.359731 6.080352 3.304499 4.075684 33 H 3.334265 3.904269 7.419159 2.568784 2.075251 34 H 3.346329 2.317432 6.386283 3.352882 2.059638 35 H 4.388054 4.965858 6.944816 2.534700 5.202592 36 H 4.787530 3.923929 5.467579 3.116696 5.151466 37 H 3.827511 4.628439 7.092624 3.850437 5.928582 38 H 5.212829 4.584345 6.350536 0.972469 2.488778 39 H 6.458619 4.491695 4.493295 2.328696 3.847243 40 H 6.949130 2.570431 2.608404 5.836232 5.085647 41 H 8.353034 5.191087 2.597651 4.752838 5.391553 42 H 5.823209 3.153846 5.825021 4.845582 2.128018 43 H 2.452406 6.815840 11.105903 6.150677 6.683666 44 H 8.043766 6.191520 6.756476 4.633574 3.130130 45 H 4.439172 8.714831 12.667206 7.041113 8.081945 46 H 4.898325 7.387829 10.111642 3.882557 5.892407 47 H 6.780114 10.858926 14.518251 8.493384 9.731941 48 H 7.108280 9.845967 12.367097 6.148717 8.027211 6 7 8 9 10 6 N 0.000000 7 N 5.130435 0.000000 8 N 6.980295 2.254774 0.000000 9 N 7.612599 10.698748 12.768878 0.000000 10 C 3.203528 2.980903 4.424094 10.334684 0.000000 11 C 2.491470 4.471306 5.864696 10.046302 1.558367 12 C 3.551518 2.430230 3.603360 10.354098 1.549000 13 C 4.652260 3.361870 4.203359 11.780555 1.536038 14 C 3.034552 5.407058 6.926106 10.128049 2.553836 15 C 1.297454 4.929529 6.487763 8.869614 2.547014 16 C 5.509530 4.205694 4.390064 12.886141 2.574283 17 C 5.475841 3.643991 4.509531 12.167820 2.548439 18 C 1.379296 6.027243 7.802888 6.864822 4.411319 19 C 6.842402 5.099840 4.860418 14.184490 3.864205 20 C 6.815350 4.634448 4.967499 13.524023 3.842684 21 C 6.049459 2.199936 1.323639 12.301792 3.533942 22 C 2.314179 6.502367 7.985292 7.766088 4.791717 23 C 7.380690 5.253371 5.111317 14.449864 4.328415 24 C 2.458250 6.739059 8.670116 5.389329 5.516193 25 C 6.440860 1.321879 1.355371 11.803586 4.085032 26 C 3.736051 7.974626 9.821648 4.831790 6.818991 27 C 2.841431 6.462409 8.566930 4.832301 5.547250 28 C 4.873877 8.821479 10.748218 3.509339 7.912320 29 C 4.224025 7.476287 9.610522 3.509752 6.841462 30 C 5.069688 8.600213 10.652832 2.595174 7.922902 31 C 6.470818 9.731271 11.799533 1.160002 9.244406 32 H 3.327965 4.961004 5.978787 10.940194 2.140743 33 H 2.964205 2.720437 4.198896 9.369058 2.164731 34 H 3.991420 3.305040 3.917086 10.998469 2.197747 35 H 2.808511 5.334674 7.110548 9.347411 2.830016 36 H 4.068636 5.512396 6.830451 11.091831 2.771331 37 H 3.274970 6.411621 7.883656 10.194382 3.500353 38 H 3.769563 1.992462 4.082288 9.653288 1.934935 39 H 5.247110 3.539395 4.825759 11.464109 2.713514 40 H 7.577899 5.922795 5.388319 15.027526 4.725741 41 H 7.554821 5.217772 5.568719 13.929957 4.711417 42 H 6.375477 3.227745 2.152861 12.897869 3.925029 43 H 3.356745 7.350489 8.732708 7.730691 5.807862 44 H 7.161998 2.101102 2.150414 12.002201 4.923946 45 H 4.091021 8.431092 10.131568 5.633756 7.126131 46 H 2.472592 5.647385 7.818335 5.649924 4.744693 47 H 5.836516 9.802469 11.669772 3.492125 8.900159 48 H 4.856441 7.560907 9.749359 3.492492 7.154507 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528184 0.000000 14 C 1.532141 3.910930 3.075411 0.000000 15 C 1.507534 2.900735 3.870976 2.495321 0.000000 16 C 3.166831 3.088447 1.393901 3.837521 4.492086 17 C 3.567252 3.638341 1.394849 3.628512 4.912764 18 C 3.672808 4.412004 5.890265 4.293289 2.217678 19 C 4.447712 4.387824 2.448947 4.860629 5.831856 20 C 4.744809 4.797882 2.438521 4.689561 6.168727 21 C 4.829817 2.528379 3.456446 6.032854 5.414216 22 C 3.915454 4.551335 6.182097 4.770536 2.436309 23 C 5.075544 5.073223 2.792477 5.193519 6.529443 24 C 4.941083 5.523986 7.021235 5.352790 3.585984 25 C 5.612395 3.475188 4.082786 6.531284 6.171788 26 C 6.160076 6.703431 8.326687 6.588527 4.722501 27 C 5.226065 5.710882 7.009168 5.442350 4.126571 28 C 7.353989 7.817167 9.424488 7.674130 5.972505 29 C 6.587456 6.981303 8.277679 6.710239 5.511261 30 C 7.538427 7.938931 9.403992 7.727823 6.302862 31 C 8.919133 9.262594 10.705740 9.041821 7.719960 32 H 1.093360 2.820311 2.635205 2.149332 2.110266 33 H 2.842342 1.091642 3.462463 4.184324 2.624643 34 H 2.746492 1.088993 2.863174 4.224693 3.072738 35 H 2.167599 4.191685 3.541374 1.090545 2.755716 36 H 2.171107 4.245502 2.704237 1.092562 3.447521 37 H 2.163664 4.706018 4.018005 1.092473 2.726277 38 H 3.224505 2.424313 2.713549 3.780875 3.754878 39 H 3.755003 3.880105 2.130444 3.634369 4.939082 40 H 5.160538 5.068036 3.424299 5.641047 6.474516 41 H 5.625921 5.705840 3.422496 5.392464 7.024414 42 H 4.988060 2.864138 3.752882 6.272098 5.569387 43 H 4.950296 5.421929 7.181665 5.813776 3.495942 44 H 6.467501 4.458298 4.880757 7.254571 7.021125 45 H 6.338538 6.921008 8.607432 6.861676 4.845929 46 H 4.583189 5.063784 6.148150 4.727995 3.726655 47 H 8.289267 8.742837 10.415731 8.629960 6.866040 48 H 7.054656 7.380875 8.513511 7.064834 6.144467 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630682 6.796802 0.000000 19 C 1.383868 2.783054 7.992425 0.000000 20 C 2.756235 1.390723 8.135674 2.424647 0.000000 21 C 3.512647 4.146257 6.839458 4.231981 4.779349 22 C 6.655697 7.280744 1.367527 8.011142 8.550957 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900730 7.769910 1.475712 9.254232 9.142745 25 C 4.684822 4.171943 7.311851 5.296239 4.834831 26 C 9.124268 9.134436 2.510008 10.489533 10.501680 27 C 8.074028 7.529427 2.484058 9.380462 8.907529 28 C 10.313611 10.123239 3.780474 11.671560 11.503338 29 C 9.392847 8.694987 3.763682 10.681056 10.061429 30 C 10.435267 9.928396 4.269684 11.759957 11.305608 31 C 11.783018 11.147782 5.704833 13.092688 12.514525 32 H 2.751533 3.851425 4.310061 3.981739 4.821667 33 H 4.138271 4.472276 3.620174 5.461279 5.724230 34 H 2.923658 4.159923 4.699434 4.202549 5.157473 35 H 4.563969 3.834142 4.110203 5.585826 4.990164 36 H 3.375082 3.006836 5.356549 4.162092 3.855505 37 H 4.556876 4.632054 4.321596 5.525386 5.585745 38 H 3.997444 2.872090 4.913253 5.045396 4.186472 39 H 3.350832 1.082975 6.587513 3.865993 2.145345 40 H 2.151577 3.865440 8.647541 1.082441 3.409973 41 H 3.839279 2.163303 8.902120 3.399889 1.083115 42 H 3.413922 4.632978 7.091076 4.060343 5.146440 43 H 7.573002 8.317808 2.212379 8.918192 9.575190 44 H 5.569289 4.710964 8.037679 6.064266 5.265051 45 H 9.262120 9.535476 2.740318 10.628009 10.875574 46 H 7.297155 6.558680 2.673346 8.561417 7.928416 47 H 11.252926 11.158219 4.654764 12.618534 12.536037 48 H 9.718221 8.765733 4.630848 10.952576 10.099852 21 22 23 24 25 21 C 0.000000 22 C 6.888182 0.000000 23 C 4.793365 8.844422 0.000000 24 C 7.843552 2.537866 9.783529 0.000000 25 C 2.091330 7.716182 5.337616 8.016095 0.000000 26 C 8.969211 3.031485 11.090754 1.400543 9.219332 27 C 7.912616 3.763505 9.721808 1.400290 7.723371 28 C 9.999784 4.411581 12.189339 2.421709 10.038475 29 C 9.060497 4.946483 10.952178 2.422041 8.678745 30 C 10.041843 5.207874 12.127891 2.794156 9.794292 31 C 11.273904 6.619066 13.399595 4.229328 10.874958 32 H 4.832747 4.221060 4.846775 5.693994 5.970473 33 H 3.238881 3.841715 6.110490 4.618114 3.884570 34 H 2.644493 4.519777 5.146238 5.958100 4.136263 35 H 6.343521 4.880743 5.734997 4.918781 6.513624 36 H 6.019822 5.791755 4.337309 6.413437 6.495761 37 H 6.910556 4.656948 5.955563 5.393391 7.551921 38 H 3.704535 5.656307 5.087184 5.589062 3.184296 39 H 4.595405 7.261727 3.369126 7.389938 4.182211 40 H 4.722684 8.516362 2.161401 9.973868 6.026997 41 H 5.583613 9.420747 2.144273 9.812060 5.308405 42 H 1.080324 6.936059 4.875502 8.214267 3.150689 43 H 7.627214 1.079887 9.814688 2.942657 8.520776 44 H 3.135597 8.553185 5.900958 8.606061 1.080414 45 H 9.184765 2.744464 11.344377 2.162216 9.659655 46 H 7.222866 4.025605 8.807586 2.146609 6.914456 47 H 10.899881 5.074688 13.184828 3.404349 11.000988 48 H 9.327943 5.884780 11.093456 3.405005 8.708284 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803791 6.149481 8.073732 7.527950 8.391101 33 H 5.758130 4.829296 6.832909 6.067949 6.966421 34 H 7.024207 6.363507 8.231558 7.673641 8.518315 35 H 6.212592 4.762569 7.163994 5.943147 7.049075 36 H 7.669883 6.423295 8.739002 7.661999 8.736720 37 H 6.492416 5.654687 7.606878 6.901309 7.786363 38 H 6.948524 5.178410 7.790317 6.254844 7.490041 39 H 8.782978 6.971429 9.664024 8.044320 9.336823 40 H 11.151151 10.207671 12.381911 11.535525 12.559010 41 H 11.193808 9.449388 12.122699 10.524660 11.819547 42 H 9.271591 8.449317 10.384336 9.654798 10.559077 43 H 2.929369 4.299345 4.257790 5.300029 5.282808 44 H 9.813064 8.162792 10.524932 8.999077 10.153880 45 H 1.084255 3.402137 2.131731 3.872936 3.385095 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280846 3.311161 0.000000 34 H 9.882644 2.593369 1.778220 0.000000 35 H 8.298414 3.058452 4.284263 4.731337 0.000000 36 H 10.024429 2.492502 4.744051 4.530417 1.775870 37 H 9.105247 2.474290 4.898215 4.856634 1.774414 38 H 8.657101 4.034872 2.572958 3.479163 3.481829 39 H 10.487235 4.307471 4.508507 4.617110 3.520591 40 H 13.918457 4.511664 6.141416 4.677982 6.461223 41 H 12.964900 5.797732 6.571341 6.157245 5.546234 42 H 11.839366 4.756524 3.631925 2.540547 6.742437 43 H 6.622706 5.156363 4.672020 5.294003 5.938848 44 H 11.139387 6.907504 4.774858 5.187931 7.120447 45 H 4.583609 6.828102 6.012561 7.076956 6.644835 46 H 4.597283 5.590111 4.284438 5.828602 3.961071 47 H 2.675855 8.947510 7.747370 9.089504 8.164048 48 H 2.675816 8.060163 6.518804 8.176741 6.188466 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980327 4.815875 0.000000 39 H 3.153424 4.692140 2.393189 0.000000 40 H 4.969703 6.178745 6.022910 4.948357 0.000000 41 H 4.520715 6.287303 4.733349 2.493875 4.298097 42 H 6.245859 7.042948 4.521950 5.253646 4.319437 43 H 6.830315 5.623546 6.644788 8.319539 9.356148 44 H 7.183507 8.308045 3.708121 4.556734 6.825961 45 H 7.949727 6.655063 7.500342 9.294667 11.201855 46 H 5.631936 5.100366 4.219939 5.944615 9.440934 47 H 9.706881 8.492794 8.836539 10.724842 13.291621 48 H 7.932475 7.349050 6.310343 8.009604 11.864330 41 42 43 44 45 41 H 0.000000 42 H 6.041444 0.000000 43 H 10.463947 7.607131 0.000000 44 H 5.538939 4.166622 9.360764 0.000000 45 H 11.637309 9.365256 2.295136 10.335119 0.000000 46 H 8.426292 7.828818 4.766051 7.323783 4.294960 47 H 13.175701 11.237829 4.714503 11.497710 2.454779 48 H 10.460234 10.015799 6.315964 8.905417 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478097 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627135 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8964967868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8543809460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2445 880. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000003298 -0.000002503 2 9 0.000000367 -0.000002268 -0.000000318 3 9 -0.000000545 0.000002030 0.000000409 4 8 -0.000000381 0.000001814 0.000000511 5 7 -0.000000279 -0.000000851 0.000003444 6 7 -0.000000073 -0.000000541 -0.000001274 7 7 0.000000083 0.000000509 0.000003832 8 7 0.000000546 -0.000001083 0.000005527 9 7 -0.000000773 0.000001835 -0.000000429 10 6 -0.000000036 0.000000005 0.000000496 11 6 0.000000115 -0.000000313 -0.000001812 12 6 0.000000365 -0.000001378 0.000001179 13 6 -0.000000190 0.000000719 0.000000077 14 6 -0.000000304 0.000001099 -0.000003210 15 6 0.000000325 -0.000001281 -0.000001835 16 6 0.000000476 -0.000000485 0.000000166 17 6 -0.000000462 0.000002568 0.000000554 18 6 0.000000228 -0.000001277 -0.000001744 19 6 -0.000000436 -0.000000143 -0.000000331 20 6 -0.000000497 0.000002828 0.000000695 21 6 0.000000554 -0.000001696 0.000004307 22 6 0.000000725 -0.000003469 -0.000002195 23 6 0.000000126 0.000001565 0.000000710 24 6 0.000000231 -0.000000931 -0.000001587 25 6 -0.000000023 0.000000732 0.000005899 26 6 0.000000268 -0.000001647 -0.000002284 27 6 -0.000000216 0.000000967 -0.000000866 28 6 -0.000000220 -0.000001187 -0.000001803 29 6 -0.000000269 0.000001494 -0.000000327 30 6 -0.000000234 0.000000655 -0.000001101 31 6 0.000000449 0.000001543 -0.000001079 32 1 0.000000270 -0.000001517 -0.000002059 33 1 0.000000356 -0.000001472 0.000001654 34 1 0.000000345 -0.000002566 0.000001083 35 1 -0.000000483 0.000002171 -0.000002649 36 1 -0.000000418 0.000001720 -0.000003101 37 1 -0.000000199 0.000000677 -0.000004518 38 1 -0.000000197 0.000001917 0.000001908 39 1 -0.000000525 0.000003399 0.000000839 40 1 0.000000295 -0.000001180 -0.000000130 41 1 -0.000000743 0.000004247 0.000000999 42 1 0.000000438 -0.000002775 0.000003827 43 1 0.000000793 -0.000004392 -0.000002389 44 1 -0.000000179 0.000001640 0.000006619 45 1 0.000000473 -0.000003189 -0.000002515 46 1 -0.000000316 0.000001671 -0.000000464 47 1 0.000000347 -0.000001870 -0.000002160 48 1 -0.000000507 0.000003006 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000103 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 110 DE= 9.09D-12 DEPred=-8.02D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00201 0.00303 0.00412 0.00474 0.00603 Eigenvalues --- 0.00666 0.00911 0.01222 0.01475 0.01564 Eigenvalues --- 0.01682 0.01867 0.01941 0.02077 0.02101 Eigenvalues --- 0.02150 0.02164 0.02166 0.02196 0.02208 Eigenvalues --- 0.02212 0.02215 0.02233 0.02248 0.02266 Eigenvalues --- 0.02275 0.02283 0.02298 0.02332 0.02474 Eigenvalues --- 0.02516 0.02623 0.02714 0.03633 0.03883 Eigenvalues --- 0.04986 0.05233 0.05321 0.05611 0.05624 Eigenvalues --- 0.05699 0.06059 0.06486 0.06565 0.06863 Eigenvalues --- 0.07583 0.08443 0.08493 0.09292 0.12390 Eigenvalues --- 0.14746 0.14905 0.15536 0.15879 0.15965 Eigenvalues --- 0.15985 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16034 0.16090 0.16166 0.16432 0.16933 Eigenvalues --- 0.17594 0.19513 0.20132 0.21914 0.22173 Eigenvalues --- 0.22828 0.23188 0.23291 0.23929 0.24076 Eigenvalues --- 0.24179 0.24725 0.24848 0.25021 0.25229 Eigenvalues --- 0.25299 0.25893 0.26130 0.26564 0.27373 Eigenvalues --- 0.28539 0.29037 0.29844 0.31102 0.32057 Eigenvalues --- 0.32642 0.32867 0.34155 0.34516 0.34524 Eigenvalues --- 0.34576 0.34621 0.34801 0.34908 0.35119 Eigenvalues --- 0.35469 0.35490 0.35544 0.35615 0.35656 Eigenvalues --- 0.35760 0.35840 0.36052 0.36110 0.36308 Eigenvalues --- 0.36629 0.40366 0.41520 0.41882 0.42637 Eigenvalues --- 0.43186 0.43597 0.44156 0.46028 0.46169 Eigenvalues --- 0.46605 0.46834 0.47552 0.47806 0.47857 Eigenvalues --- 0.48108 0.48985 0.50053 0.50135 0.52165 Eigenvalues --- 0.52544 0.53574 0.55306 0.56466 0.61626 Eigenvalues --- 0.64054 0.65601 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.19204244D-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: 0.76556 0.23444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 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0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04894 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R50 2.04859 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-0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02398 D103 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11923 0.00000 0.00000 -0.00000 0.00000 -3.11923 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D111 3.12351 0.00000 -0.00000 0.00000 -0.00000 3.12351 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 -0.00000 0.00000 0.00000 0.00319 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.679239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700850 2.596251 2 9 0 -3.549681 -1.000780 1.766254 3 9 0 -6.991781 -0.957081 -1.399325 4 8 0 -0.814822 0.236808 -1.265371 5 7 0 -2.119603 2.019189 0.700810 6 7 0 1.555885 -1.052527 0.249813 7 7 0 -1.849206 2.725847 -0.421423 8 7 0 -3.659204 3.572159 0.623404 9 7 0 8.633525 0.989602 -1.670707 10 6 0 -1.514226 -0.222234 -0.134397 11 6 0 -0.878653 -1.580646 0.289008 12 6 0 -1.367573 0.817608 1.004295 13 6 0 -2.998774 -0.433032 -0.467705 14 6 0 -0.818988 -2.561761 -0.886283 15 6 0 0.489611 -1.408108 0.897894 16 6 0 -3.943032 -0.806609 0.487165 17 6 0 -3.470910 -0.247061 -1.766976 18 6 0 2.659178 -0.984084 1.074748 19 6 0 -5.286093 -0.989012 0.207868 20 6 0 -4.810038 -0.419424 -2.100347 21 6 0 -3.204271 2.529770 1.300516 22 6 0 2.417776 -1.300050 2.383190 23 6 0 -5.695322 -0.787499 -1.100880 24 6 0 3.954261 -0.573956 0.498313 25 6 0 -2.799568 3.644637 -0.421968 26 6 0 5.152421 -0.726579 1.207284 27 6 0 3.990800 -0.017124 -0.785982 28 6 0 6.357908 -0.324067 0.655515 29 6 0 5.190878 0.386889 -1.349345 30 6 0 6.380047 0.235774 -0.627392 31 6 0 7.626286 0.652385 -1.204491 32 1 0 -1.530044 -1.997431 1.061936 33 1 0 -0.313478 1.081795 1.108091 34 1 0 -1.735790 0.429425 1.952786 35 1 0 -0.160508 -2.178868 -1.666722 36 1 0 -1.815193 -2.714669 -1.308048 37 1 0 -0.436341 -3.526917 -0.546355 38 1 0 -1.012992 1.183553 -1.365861 39 1 0 -2.758169 0.034166 -2.532318 40 1 0 -5.982968 -1.275885 0.984880 41 1 0 -5.163911 -0.272622 -3.113442 42 1 0 -3.613697 2.120664 2.212713 43 1 0 3.102704 -1.306848 3.218045 44 1 0 -2.867110 4.390589 -1.200612 45 1 0 5.152874 -1.174062 2.194892 46 1 0 3.064566 0.097100 -1.336368 47 1 0 7.280863 -0.447036 1.210495 48 1 0 5.210583 0.819677 -2.343077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599713 4.266360 6.292705 0.000000 5 N 5.073753 3.507208 6.083327 2.957229 0.000000 6 N 2.560109 5.326263 8.705823 3.094902 4.811242 7 N 5.960504 4.643845 6.400495 2.824449 1.353472 8 N 7.159330 4.714857 5.975912 4.773107 2.188169 9 N 9.347975 12.814244 15.748442 9.486952 11.059561 10 C 3.851004 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106910 6.372568 2.392343 3.829928 12 C 3.663047 2.940870 6.368566 2.407124 1.449637 13 C 5.014877 2.369897 4.133600 2.419629 2.855128 14 C 3.920855 4.114524 6.398561 2.824131 5.019519 15 C 1.745011 4.151608 7.839124 3.014466 4.311983 16 C 5.234331 1.352219 3.588365 3.734407 3.369817 17 C 6.251437 3.613587 3.610516 2.746005 3.612739 18 C 2.534319 6.247271 9.963070 4.362958 5.656520 19 C 6.542722 2.333202 2.343813 4.864703 4.395330 20 C 7.400208 4.108172 2.353828 4.133955 4.586039 21 C 5.943007 3.577849 5.813132 4.189381 1.340465 22 C 1.715535 6.006723 10.147158 5.111127 5.868182 23 C 7.497854 3.587439 1.341132 4.989543 4.889719 24 C 3.981577 7.622271 11.115919 5.148987 6.607362 25 C 7.097780 5.189498 6.301245 4.032846 2.089274 26 C 4.705540 8.724347 12.422930 6.530706 7.789614 27 C 4.968971 8.021243 11.039782 4.836144 6.610154 28 C 6.079533 9.992598 13.521733 7.446639 8.795515 29 C 6.287219 9.382428 12.256669 6.008161 7.765994 30 C 6.759388 10.288737 13.447102 7.223098 8.785711 31 C 8.190411 11.681632 14.707693 8.451551 10.024005 32 H 2.775226 2.359727 6.080353 3.304500 4.075687 33 H 3.334270 3.904268 7.419156 2.568787 2.075252 34 H 3.346337 2.317430 6.386274 3.352882 2.059637 35 H 4.388053 4.965855 6.944822 2.534699 5.202590 36 H 4.787528 3.923927 5.467587 3.116694 5.151465 37 H 3.827509 4.628436 7.092631 3.850436 5.928582 38 H 5.212831 4.584348 6.350539 0.972470 2.488775 39 H 6.458622 4.491695 4.493296 2.328695 3.847232 40 H 6.949124 2.570430 2.608405 5.836232 5.085646 41 H 8.353036 5.191087 2.597651 4.752838 5.391542 42 H 5.823218 3.153860 5.825014 4.845583 2.128019 43 H 2.452407 6.815835 11.105903 6.150683 6.683673 44 H 8.043771 6.191531 6.756477 4.633571 3.130130 45 H 4.439172 8.714828 12.667206 7.041119 8.081958 46 H 4.898324 7.387820 10.111646 3.882552 5.892379 47 H 6.780114 10.858922 14.518253 8.493390 9.731947 48 H 7.108279 9.845958 12.367102 6.148714 8.027185 6 7 8 9 10 6 N 0.000000 7 N 5.130430 0.000000 8 N 6.980290 2.254773 0.000000 9 N 7.612600 10.698734 12.768858 0.000000 10 C 3.203527 2.980902 4.424095 10.334682 0.000000 11 C 2.491470 4.471305 5.864698 10.046303 1.558367 12 C 3.551514 2.430230 3.603360 10.354090 1.549000 13 C 4.652260 3.361869 4.203361 11.780555 1.536038 14 C 3.034555 5.407055 6.926108 10.128055 2.553835 15 C 1.297454 4.929528 6.487763 8.869615 2.547015 16 C 5.509528 4.205696 4.390072 12.886138 2.574282 17 C 5.475845 3.643984 4.509525 12.167825 2.548439 18 C 1.379295 6.027241 7.802885 6.864822 4.411320 19 C 6.842402 5.099841 4.860424 14.184489 3.864204 20 C 6.815354 4.634441 4.967492 13.524028 3.842684 21 C 6.049456 2.199937 1.323639 12.301776 3.533943 22 C 2.314178 6.502372 7.985297 7.766088 4.791719 23 C 7.380692 5.253367 5.111316 14.449867 4.328415 24 C 2.458250 6.739054 8.670108 5.389329 5.516193 25 C 6.440855 1.321879 1.355371 11.803567 4.085033 26 C 3.736049 7.974629 9.821650 4.831790 6.818992 27 C 2.841433 6.462388 8.566906 4.832301 5.547246 28 C 4.873876 8.821479 10.748216 3.509340 7.912321 29 C 4.224026 7.476265 9.610496 3.509752 6.841458 30 C 5.069689 8.600202 10.652817 2.595174 7.922901 31 C 6.470819 9.731258 11.799516 1.160001 9.244405 32 H 3.327964 4.961005 5.978793 10.940194 2.140744 33 H 2.964201 2.720437 4.198895 9.369050 2.164732 34 H 3.991419 3.305040 3.917085 10.998464 2.197746 35 H 2.808514 5.334669 7.110546 9.347418 2.830015 36 H 4.068639 5.512393 6.830454 11.091838 2.771330 37 H 3.274974 6.411619 7.883659 10.194390 3.500354 38 H 3.769561 1.992457 4.082285 9.653282 1.934936 39 H 5.247115 3.539384 4.825748 11.464115 2.713514 40 H 7.577897 5.922798 5.388328 15.027523 4.725740 41 H 7.554826 5.217763 5.568708 13.929966 4.711417 42 H 6.375476 3.227746 2.152861 12.897856 3.925032 43 H 3.356744 7.350495 8.732713 7.730690 5.807866 44 H 7.161992 2.101102 2.150413 12.002179 4.923947 45 H 4.091018 8.431104 10.131580 5.633758 7.126134 46 H 2.472596 5.647353 7.818301 5.649924 4.744686 47 H 5.836515 9.802474 11.669776 3.492127 8.900161 48 H 4.856444 7.560876 9.749322 3.492491 7.154502 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075413 0.000000 15 C 1.507534 2.900735 3.870977 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837521 4.492084 17 C 3.567256 3.638336 1.394849 3.628519 4.912768 18 C 3.672808 4.412004 5.890266 4.293290 2.217678 19 C 4.447712 4.387821 2.448947 4.860631 5.831855 20 C 4.744812 4.797877 2.438521 4.689568 6.168730 21 C 4.829820 2.528380 3.456447 6.032856 5.414217 22 C 3.915454 4.551340 6.182098 4.770536 2.436309 23 C 5.075546 5.073218 2.792477 5.193524 6.529444 24 C 4.941083 5.523983 7.021236 5.352793 3.585984 25 C 5.612396 3.475188 4.082789 6.531284 6.171788 26 C 6.160075 6.703435 8.326688 6.588524 4.722500 27 C 5.226067 5.710869 7.009167 5.442361 4.126572 28 C 7.353988 7.817168 9.424489 7.674128 5.972504 29 C 6.587458 6.981291 8.277678 6.710250 5.511262 30 C 7.538428 7.938926 9.403993 7.727828 6.302863 31 C 8.919135 9.262588 10.705741 9.041827 7.719960 32 H 1.093361 2.820313 2.635206 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184324 2.624643 34 H 2.746494 1.088993 2.863169 4.224694 3.072741 35 H 2.167598 4.191683 3.541375 1.090545 2.755718 36 H 2.171107 4.245502 2.704239 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726278 38 H 3.224505 2.424311 2.713551 3.780875 3.754878 39 H 3.755007 3.880099 2.130443 3.634376 4.939087 40 H 5.160537 5.068033 3.424298 5.641048 6.474514 41 H 5.625925 5.705835 3.422496 5.392473 7.024419 42 H 4.988066 2.864140 3.752883 6.272103 5.569391 43 H 4.950296 5.421935 7.181667 5.813776 3.495942 44 H 6.467502 4.458298 4.880759 7.254570 7.021124 45 H 6.338535 6.921019 8.607433 6.861668 4.845927 46 H 4.583193 5.063763 6.148147 4.728014 3.726657 47 H 8.289265 8.742842 10.415733 8.629955 6.866039 48 H 7.054660 7.380856 8.513509 7.064849 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630680 6.796806 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512653 4.146250 6.839457 4.231984 4.779341 22 C 6.655695 7.280748 1.367527 8.011141 8.550960 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900727 7.769914 1.475711 9.254231 9.142749 25 C 4.684829 4.171938 7.311848 5.296244 4.834826 26 C 9.124266 9.134440 2.510007 10.489532 10.501684 27 C 8.074024 7.529431 2.484058 9.380461 8.907533 28 C 10.313609 10.123243 3.780474 11.671559 11.503342 29 C 9.392843 8.694991 3.763682 10.681055 10.061435 30 C 10.435264 9.928400 4.269684 11.759957 11.305613 31 C 11.783016 11.147787 5.704833 13.092688 12.514531 32 H 2.751531 3.851428 4.310060 3.981739 4.821670 33 H 4.138269 4.472275 3.620173 5.461276 5.724228 34 H 2.923652 4.159917 4.699436 4.202542 5.157464 35 H 4.563969 3.834148 4.110205 5.585828 4.990171 36 H 3.375083 3.006843 5.356551 4.162096 3.855513 37 H 4.556876 4.632061 4.321598 5.525388 5.585753 38 H 3.997447 2.872092 4.913253 5.045399 4.186474 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647538 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413928 4.632972 7.091077 4.060345 5.146432 43 H 7.573001 8.317812 2.212378 8.918190 9.575193 44 H 5.569297 4.710960 8.037675 6.064273 5.265047 45 H 9.262119 9.535480 2.740317 10.628008 10.875577 46 H 7.297150 6.558683 2.673346 8.561415 7.928421 47 H 11.252924 11.158223 4.654764 12.618534 12.536041 48 H 9.718216 8.765737 4.630848 10.952574 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888187 0.000000 23 C 4.793361 8.844422 0.000000 24 C 7.843547 2.537866 9.783531 0.000000 25 C 2.091330 7.716186 5.337616 8.016087 0.000000 26 C 8.969214 3.031486 11.090755 1.400543 9.219334 27 C 7.912597 3.763503 9.721810 1.400290 7.723348 28 C 9.999784 4.411580 12.189341 2.421708 10.038473 29 C 9.060476 4.946481 10.952181 2.422041 8.678720 30 C 10.041832 5.207874 12.127894 2.794156 9.794278 31 C 11.273890 6.619066 13.399598 4.229328 10.874941 32 H 4.832753 4.221059 4.846776 5.693994 5.970477 33 H 3.238880 3.841721 6.110487 4.618110 3.884570 34 H 2.644493 4.519784 5.146229 5.958100 4.136263 35 H 6.343521 4.880743 5.735002 4.918785 6.513621 36 H 6.019825 5.791755 4.337315 6.413440 6.495761 37 H 6.910559 4.656947 5.955568 5.393394 7.551921 38 H 3.704533 5.656310 5.087187 5.589060 3.184293 39 H 4.595395 7.261733 3.369126 7.389943 4.182200 40 H 4.722689 8.516358 2.161401 9.973865 6.027006 41 H 5.583602 9.420752 2.144272 9.812067 5.308396 42 H 1.080324 6.936066 4.875497 8.214264 3.150689 43 H 7.627221 1.079887 9.814688 2.942656 8.520782 44 H 3.135597 8.553189 5.900960 8.606053 1.080414 45 H 9.184778 2.744465 11.344377 2.162216 9.659666 46 H 7.222836 4.025603 8.807588 2.146609 6.914421 47 H 10.899886 5.074688 13.184830 3.404349 11.000992 48 H 9.327912 5.884779 11.093458 3.405005 8.708247 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803788 6.149483 8.073730 7.527951 8.391101 33 H 5.758135 4.829280 6.832911 6.067934 6.966414 34 H 7.024213 6.363497 8.231562 7.673631 8.518311 35 H 6.212589 4.762582 7.163994 5.943161 7.049082 36 H 7.669880 6.423306 8.739001 7.662010 8.736725 37 H 6.492411 5.654701 7.606875 6.901323 7.786370 38 H 6.948525 5.178399 7.790317 6.254834 7.490037 39 H 8.782983 6.971435 9.664029 8.044326 9.336829 40 H 11.151147 10.207667 12.381908 11.535521 12.559007 41 H 11.193814 9.449396 12.122706 10.524669 11.819555 42 H 9.271596 8.449300 10.384338 9.654779 10.559068 43 H 2.929370 4.299342 4.257790 5.300026 5.282806 44 H 9.813065 8.162768 10.524929 8.999050 10.153865 45 H 1.084255 3.402137 2.131732 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280838 3.311162 0.000000 34 H 9.882640 2.593371 1.778220 0.000000 35 H 8.298422 3.058451 4.284262 4.731337 0.000000 36 H 10.024436 2.492502 4.744051 4.530417 1.775870 37 H 9.105255 2.474291 4.898215 4.856637 1.774414 38 H 8.657096 4.034873 2.572957 3.479161 3.481827 39 H 10.487241 4.307474 4.508504 4.617104 3.520599 40 H 13.918454 4.511662 6.141412 4.677974 6.461224 41 H 12.964910 5.797736 6.571338 6.157236 5.546244 42 H 11.839355 4.756532 3.631925 2.540548 6.742440 43 H 6.622704 5.156362 4.672026 5.294011 5.938848 44 H 11.139369 6.907508 4.774857 5.187931 7.120444 45 H 4.583610 6.828098 6.012573 7.076968 6.644826 46 H 4.597284 5.590114 4.284412 5.828585 3.961094 47 H 2.675855 8.947507 7.747376 9.089511 8.164044 48 H 2.675816 8.060165 6.518782 8.176725 6.188484 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980328 4.815875 0.000000 39 H 3.153432 4.692148 2.393190 0.000000 40 H 4.969705 6.178746 6.022913 4.948357 0.000000 41 H 4.520725 6.287313 4.733351 2.493876 4.298097 42 H 6.245865 7.042956 4.521949 5.253638 4.319441 43 H 6.830315 5.623545 6.644791 8.319545 9.356144 44 H 7.183507 8.308045 3.708118 4.556724 6.825971 45 H 7.949719 6.655049 7.500348 9.294672 11.201851 46 H 5.631954 5.100390 4.219921 5.944620 9.440930 47 H 9.706877 8.492787 8.836542 10.724848 13.291618 48 H 7.932492 7.349071 6.310328 8.009610 11.864327 41 42 43 44 45 41 H 0.000000 42 H 6.041433 0.000000 43 H 10.463952 7.607140 0.000000 44 H 5.538931 4.166622 9.360770 0.000000 45 H 11.637314 9.365271 2.295141 10.335131 0.000000 46 H 8.426300 7.828792 4.766048 7.323746 4.294960 47 H 13.175707 11.237836 4.714504 11.497713 2.454779 48 H 10.460244 10.015772 6.315960 8.905378 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8965754718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544596404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003487 -0.000002331 2 9 0.000000378 -0.000002271 -0.000000376 3 9 -0.000000360 0.000002020 0.000000478 4 8 -0.000000272 0.000001678 0.000000624 5 7 0.000000184 -0.000000873 0.000003293 6 7 0.000000110 -0.000000439 -0.000001685 7 7 0.000000033 0.000000617 0.000004210 8 7 0.000000262 -0.000000739 0.000005748 9 7 -0.000000316 0.000001946 -0.000000606 10 6 -0.000000038 0.000000171 0.000000183 11 6 0.000000009 -0.000000402 -0.000001812 12 6 0.000000271 -0.000001317 0.000001517 13 6 -0.000000137 0.000000681 0.000000216 14 6 -0.000000280 0.000001174 -0.000003096 15 6 0.000000086 -0.000001233 -0.000001815 16 6 0.000000111 -0.000000564 -0.000000037 17 6 -0.000000384 0.000002417 0.000000639 18 6 0.000000272 -0.000001514 -0.000001747 19 6 0.000000029 -0.000000157 0.000000051 20 6 -0.000000500 0.000002883 0.000000681 21 6 0.000000411 -0.000001727 0.000004231 22 6 0.000000530 -0.000003258 -0.000002188 23 6 -0.000000264 0.000001588 0.000000404 24 6 0.000000092 -0.000000814 -0.000001580 25 6 0.000000001 0.000000552 0.000005560 26 6 0.000000248 -0.000001791 -0.000002063 27 6 -0.000000187 0.000000906 -0.000000809 28 6 0.000000156 -0.000001055 -0.000001843 29 6 -0.000000250 0.000001597 -0.000000551 30 6 -0.000000069 0.000000639 -0.000001097 31 6 -0.000000372 0.000001318 -0.000000740 32 1 0.000000216 -0.000001416 -0.000002175 33 1 0.000000299 -0.000001491 0.000001634 34 1 0.000000472 -0.000002576 0.000001089 35 1 -0.000000442 0.000002187 -0.000002737 36 1 -0.000000368 0.000001755 -0.000003060 37 1 -0.000000214 0.000000699 -0.000004465 38 1 -0.000000268 0.000001803 0.000001920 39 1 -0.000000584 0.000003399 0.000000813 40 1 0.000000206 -0.000001173 -0.000000176 41 1 -0.000000733 0.000004243 0.000000962 42 1 0.000000570 -0.000002860 0.000003781 43 1 0.000000721 -0.000004391 -0.000002365 44 1 -0.000000149 0.000001649 0.000006617 45 1 0.000000483 -0.000003092 -0.000002630 46 1 -0.000000301 0.000001643 -0.000000478 47 1 0.000000274 -0.000001837 -0.000002170 48 1 -0.000000518 0.000002915 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= 3.64D-12 DEPred=-1.68D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00162 0.00302 0.00385 0.00471 0.00606 Eigenvalues --- 0.00687 0.00904 0.01239 0.01456 0.01561 Eigenvalues --- 0.01682 0.01868 0.01944 0.02074 0.02101 Eigenvalues --- 0.02149 0.02161 0.02165 0.02196 0.02208 Eigenvalues --- 0.02212 0.02216 0.02234 0.02247 0.02266 Eigenvalues --- 0.02275 0.02280 0.02294 0.02333 0.02474 Eigenvalues --- 0.02514 0.02625 0.02715 0.03599 0.03883 Eigenvalues --- 0.04983 0.05251 0.05317 0.05610 0.05617 Eigenvalues --- 0.05701 0.06056 0.06470 0.06627 0.06826 Eigenvalues --- 0.07585 0.08440 0.08553 0.09303 0.12412 Eigenvalues --- 0.14681 0.15190 0.15483 0.15850 0.15977 Eigenvalues --- 0.15991 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16032 0.16097 0.16174 0.16453 0.16938 Eigenvalues --- 0.17622 0.19523 0.20091 0.21930 0.22149 Eigenvalues --- 0.22831 0.23051 0.23326 0.23913 0.24105 Eigenvalues --- 0.24263 0.24732 0.24843 0.25022 0.25199 Eigenvalues --- 0.25296 0.25893 0.26141 0.26601 0.27356 Eigenvalues --- 0.28547 0.28988 0.29839 0.31276 0.32231 Eigenvalues --- 0.32735 0.32853 0.34196 0.34516 0.34524 Eigenvalues --- 0.34588 0.34655 0.34818 0.34952 0.35078 Eigenvalues --- 0.35488 0.35494 0.35547 0.35628 0.35667 Eigenvalues --- 0.35771 0.35867 0.36059 0.36127 0.36384 Eigenvalues --- 0.36612 0.40292 0.41578 0.41957 0.42605 Eigenvalues --- 0.43073 0.43636 0.44219 0.46013 0.46431 Eigenvalues --- 0.46689 0.46840 0.47553 0.47831 0.47918 Eigenvalues --- 0.48229 0.49055 0.49832 0.50182 0.52253 Eigenvalues --- 0.52603 0.53601 0.55355 0.56472 0.61701 Eigenvalues --- 0.64251 0.65502 1.29119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.97732200D-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= 1.61627125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04894 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 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2.11083 A59 2.25130 -0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10183 -0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.614019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700837 2.596251 2 9 0 -3.549686 -1.000784 1.766249 3 9 0 -6.991775 -0.957087 -1.399341 4 8 0 -0.814821 0.236823 -1.265362 5 7 0 -2.119612 2.019189 0.700826 6 7 0 1.555888 -1.052524 0.249812 7 7 0 -1.849217 2.725855 -0.421402 8 7 0 -3.659223 3.572151 0.623425 9 7 0 8.633534 0.989572 -1.670719 10 6 0 -1.514227 -0.222227 -0.134393 11 6 0 -0.878651 -1.580640 0.289006 12 6 0 -1.367579 0.817609 1.004305 13 6 0 -2.998773 -0.433028 -0.467706 14 6 0 -0.818983 -2.561749 -0.886290 15 6 0 0.489612 -1.408101 0.897893 16 6 0 -3.943033 -0.806610 0.487160 17 6 0 -3.470905 -0.247055 -1.766978 18 6 0 2.659180 -0.984079 1.074747 19 6 0 -5.286093 -0.989016 0.207858 20 6 0 -4.810032 -0.419421 -2.100354 21 6 0 -3.204286 2.529760 1.300531 22 6 0 2.417776 -1.300039 2.383190 23 6 0 -5.695318 -0.787501 -1.100891 24 6 0 3.954265 -0.573956 0.498311 25 6 0 -2.799584 3.644640 -0.421945 26 6 0 5.152421 -0.726550 1.207295 27 6 0 3.990809 -0.017161 -0.786000 28 6 0 6.357908 -0.324046 0.655523 29 6 0 5.190888 0.386844 -1.349366 30 6 0 6.380053 0.235759 -0.627399 31 6 0 7.626293 0.652362 -1.204501 32 1 0 -1.530042 -1.997429 1.061932 33 1 0 -0.313485 1.081799 1.108103 34 1 0 -1.735795 0.429420 1.952794 35 1 0 -0.160503 -2.178851 -1.666727 36 1 0 -1.815188 -2.714658 -1.308056 37 1 0 -0.436334 -3.526906 -0.546366 38 1 0 -1.012996 1.183567 -1.365849 39 1 0 -2.758163 0.034176 -2.532317 40 1 0 -5.982970 -1.275894 0.984866 41 1 0 -5.163902 -0.272617 -3.113450 42 1 0 -3.613712 2.120647 2.212725 43 1 0 3.102703 -1.306836 3.218047 44 1 0 -2.867128 4.390596 -1.200585 45 1 0 5.152870 -1.174003 2.194916 46 1 0 3.064579 0.097040 -1.336397 47 1 0 7.280860 -0.446991 1.210515 48 1 0 5.210597 0.819604 -2.343111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599706 4.266360 6.292705 0.000000 5 N 5.073744 3.507203 6.083329 2.957230 0.000000 6 N 2.560109 5.326270 8.705823 3.094903 4.811251 7 N 5.960494 4.643840 6.400495 2.824451 1.353472 8 N 7.159320 4.714847 5.975908 4.773108 2.188169 9 N 9.347976 12.814255 15.748442 9.486957 11.059588 10 C 3.851000 2.891659 5.669537 1.406764 2.467394 11 C 2.834448 3.106913 6.372568 2.392343 3.829928 12 C 3.663038 2.940868 6.368568 2.407124 1.449637 13 C 5.014875 2.369897 4.133600 2.419629 2.855128 14 C 3.920859 4.114525 6.398557 2.824131 5.019519 15 C 1.745011 4.151612 7.839124 3.014464 4.311984 16 C 5.234332 1.352219 3.588365 3.734407 3.369815 17 C 6.251434 3.613587 3.610516 2.746005 3.612743 18 C 2.534319 6.247277 9.963071 4.362956 5.656526 19 C 6.542724 2.333202 2.343813 4.864703 4.395329 20 C 7.400206 4.108172 2.353828 4.133955 4.586043 21 C 5.942997 3.577839 5.813131 4.189381 1.340465 22 C 1.715535 6.006728 10.147158 5.111121 5.868179 23 C 7.497855 3.587439 1.341131 4.989543 4.889720 24 C 3.981578 7.622279 11.115920 5.148988 6.607375 25 C 7.097770 5.189490 6.301242 4.032847 2.089274 26 C 4.705540 8.724351 12.422930 6.530704 7.789612 27 C 4.968972 8.021257 11.039783 4.836153 6.610191 28 C 6.079533 9.992603 13.521733 7.446638 8.795519 29 C 6.287220 9.382442 12.256669 6.008170 7.766032 30 C 6.759389 10.288747 13.447102 7.223102 8.785734 31 C 8.190411 11.681642 14.707692 8.451555 10.024029 32 H 2.775228 2.359731 6.080354 3.304500 4.075686 33 H 3.334260 3.904268 7.419157 2.568786 2.075252 34 H 3.346327 2.317431 6.386278 3.352882 2.059637 35 H 4.388056 4.965856 6.944817 2.534700 5.202591 36 H 4.787532 3.923927 5.467581 3.116696 5.151465 37 H 3.827517 4.628439 7.092627 3.850437 5.928582 38 H 5.212825 4.584346 6.350538 0.972470 2.488777 39 H 6.458618 4.491695 4.493296 2.328695 3.847238 40 H 6.949128 2.570430 2.608404 5.836232 5.085644 41 H 8.353034 5.191087 2.597651 4.752838 5.391547 42 H 5.823209 3.153850 5.825013 4.845583 2.128019 43 H 2.452407 6.815840 11.105903 6.150677 6.683668 44 H 8.043762 6.191524 6.756473 4.633572 3.130130 45 H 4.439171 8.714829 12.667208 7.041114 8.081942 46 H 4.898326 7.387837 10.111647 3.882567 5.892433 47 H 6.780114 10.858926 14.518253 8.493387 9.731943 48 H 7.108281 9.845975 12.367103 6.148726 8.027237 6 7 8 9 10 6 N 0.000000 7 N 5.130440 0.000000 8 N 6.980300 2.254774 0.000000 9 N 7.612599 10.698763 12.768895 0.000000 10 C 3.203531 2.980903 4.424094 10.334689 0.000000 11 C 2.491470 4.471305 5.864696 10.046302 1.558367 12 C 3.551523 2.430230 3.603360 10.354109 1.549000 13 C 4.652262 3.361869 4.203358 11.780560 1.536038 14 C 3.034551 5.407057 6.926105 10.128045 2.553835 15 C 1.297454 4.929529 6.487764 8.869614 2.547014 16 C 5.509531 4.205694 4.390064 12.886145 2.574283 17 C 5.475844 3.643987 4.509525 12.167825 2.548439 18 C 1.379296 6.027247 7.802893 6.864822 4.411322 19 C 6.842404 5.099839 4.860416 14.184494 3.864204 20 C 6.815353 4.634444 4.967492 13.524027 3.842684 21 C 6.049465 2.199937 1.323639 12.301808 3.533942 22 C 2.314178 6.502368 7.985295 7.766089 4.791717 23 C 7.380692 5.253368 5.111312 14.449868 4.328415 24 C 2.458250 6.739067 8.670124 5.389329 5.516197 25 C 6.440865 1.321879 1.355371 11.803602 4.085033 26 C 3.736052 7.974627 9.821650 4.831790 6.818992 27 C 2.841430 6.462427 8.566950 4.832301 5.547257 28 C 4.873878 8.821483 10.748223 3.509340 7.912322 29 C 4.224024 7.476307 9.610544 3.509752 6.841469 30 C 5.069688 8.600226 10.652846 2.595174 7.922907 31 C 6.470818 9.731285 11.799549 1.160002 9.244411 32 H 3.327964 4.961005 5.978790 10.940193 2.140744 33 H 2.964213 2.720437 4.198896 9.369072 2.164732 34 H 3.991426 3.305040 3.917085 10.998482 2.197746 35 H 2.808510 5.334672 7.110545 9.347406 2.830015 36 H 4.068635 5.512394 6.830450 11.091827 2.771330 37 H 3.274967 6.411620 7.883656 10.194373 3.500354 38 H 3.769566 1.992460 4.082286 9.653295 1.934935 39 H 5.247113 3.539390 4.825752 11.464113 2.713514 40 H 7.577900 5.922795 5.388318 15.027530 4.725740 41 H 7.554824 5.217767 5.568710 13.929962 4.711417 42 H 6.375484 3.227746 2.152861 12.897887 3.925030 43 H 3.356744 7.350489 8.732710 7.730693 5.807863 44 H 7.162002 2.101102 2.150413 12.002217 4.923946 45 H 4.091023 8.431087 10.131562 5.633757 7.126131 46 H 2.472591 5.647412 7.818363 5.649924 4.744703 47 H 5.836517 9.802469 11.669773 3.492127 8.900160 48 H 4.856440 7.560934 9.749388 3.492491 7.154516 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910930 3.075411 0.000000 15 C 1.507534 2.900736 3.870977 2.495322 0.000000 16 C 3.166831 3.088445 1.393901 3.837521 4.492086 17 C 3.567254 3.638338 1.394849 3.628514 4.912766 18 C 3.672809 4.412009 5.890267 4.293288 2.217678 19 C 4.447712 4.387822 2.448947 4.860629 5.831857 20 C 4.744810 4.797879 2.438521 4.689562 6.168728 21 C 4.829818 2.528380 3.456445 6.032854 5.414218 22 C 3.915454 4.551337 6.182097 4.770537 2.436309 23 C 5.075545 5.073220 2.792477 5.193520 6.529444 24 C 4.941083 5.523994 7.021238 5.352788 3.585984 25 C 5.612395 3.475188 4.082786 6.531283 6.171789 26 C 6.160077 6.703434 8.326689 6.588529 4.722502 27 C 5.226064 5.710898 7.009173 5.442342 4.126571 28 C 7.353989 7.817172 9.424490 7.674130 5.972505 29 C 6.587455 6.981319 8.277685 6.710231 5.511261 30 C 7.538428 7.938942 9.403997 7.727820 6.302863 31 C 8.919134 9.262606 10.705745 9.041818 7.719960 32 H 1.093361 2.820312 2.635207 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184325 2.624645 34 H 2.746493 1.088993 2.863172 4.224694 3.072741 35 H 2.167599 4.191684 3.541373 1.090545 2.755717 36 H 2.171107 4.245502 2.704237 1.092562 3.447522 37 H 2.163664 4.706019 4.018005 1.092473 2.726278 38 H 3.224505 2.424312 2.713550 3.780875 3.754878 39 H 3.755004 3.880102 2.130444 3.634371 4.939084 40 H 5.160538 5.068034 3.424298 5.641047 6.474516 41 H 5.625923 5.705837 3.422496 5.392466 7.024416 42 H 4.988063 2.864140 3.752881 6.272099 5.569391 43 H 4.950296 5.421931 7.181666 5.813777 3.495942 44 H 6.467501 4.458298 4.880757 7.254570 7.021125 45 H 6.338541 6.921006 8.607432 6.861683 4.845930 46 H 4.583188 5.063806 6.148157 4.727982 3.726654 47 H 8.289268 8.742839 10.415732 8.629963 6.866041 48 H 7.054655 7.380894 8.513518 7.064823 6.144467 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630684 6.796804 0.000000 19 C 1.383869 2.783054 7.992426 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512647 4.146251 6.839464 4.231979 4.779342 22 C 6.655697 7.280745 1.367527 8.011143 8.550958 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900732 7.769913 1.475712 9.254234 9.142748 25 C 4.684823 4.171939 7.311855 5.296239 4.834827 26 C 9.124269 9.134439 2.510008 10.489534 10.501683 27 C 8.074033 7.529432 2.484058 9.380467 8.907533 28 C 10.313613 10.123242 3.780474 11.671562 11.503341 29 C 9.392852 8.694993 3.763682 10.681061 10.061434 30 C 10.435271 9.928400 4.269684 11.759961 11.305612 31 C 11.783023 11.147787 5.704834 13.092693 12.514530 32 H 2.751534 3.851428 4.310060 3.981741 4.821670 33 H 4.138270 4.472275 3.620180 5.461277 5.724229 34 H 2.923654 4.159920 4.699441 4.202545 5.157468 35 H 4.563968 3.834142 4.110203 5.585825 4.990165 36 H 3.375081 3.006838 5.356550 4.162092 3.855508 37 H 4.556876 4.632056 4.321595 5.525387 5.585748 38 H 3.997445 2.872091 4.913255 5.045397 4.186473 39 H 3.350832 1.082975 6.587515 3.865994 2.145346 40 H 2.151576 3.865440 8.647542 1.082441 3.409973 41 H 3.839279 2.163303 8.902122 3.399889 1.083115 42 H 3.413922 4.632973 7.091085 4.060340 5.146434 43 H 7.573002 8.317809 2.212379 8.918192 9.575190 44 H 5.569291 4.710961 8.037682 6.064266 5.265047 45 H 9.262119 9.535478 2.740318 10.628009 10.875576 46 H 7.297162 6.558686 2.673346 8.561423 7.928421 47 H 11.252926 11.158221 4.654764 12.618535 12.536040 48 H 9.718228 8.765739 4.630848 10.952582 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888185 0.000000 23 C 4.793359 8.844423 0.000000 24 C 7.843562 2.537866 9.783532 0.000000 25 C 2.091330 7.716183 5.337613 8.016103 0.000000 26 C 8.969214 3.031484 11.090756 1.400543 9.219333 27 C 7.912636 3.763506 9.721812 1.400290 7.723391 28 C 9.999790 4.411580 12.189341 2.421709 10.038480 29 C 9.060518 4.946484 10.952183 2.422041 8.678767 30 C 10.041858 5.207875 12.127895 2.794156 9.794305 31 C 11.273919 6.619067 13.399599 4.229328 10.874973 32 H 4.832750 4.221060 4.846778 5.693994 5.970475 33 H 3.238881 3.841717 6.110488 4.618124 3.884570 34 H 2.644493 4.519781 5.146233 5.958109 4.136263 35 H 6.343520 4.880744 5.734997 4.918779 6.513622 36 H 6.019821 5.791756 4.337310 6.413435 6.495760 37 H 6.910557 4.656950 5.955565 5.393387 7.551920 38 H 3.704534 5.656306 5.087185 5.589066 3.184294 39 H 4.595399 7.261728 3.369126 7.389941 4.182205 40 H 4.722682 8.516362 2.161401 9.973870 6.026998 41 H 5.583605 9.420749 2.144272 9.812064 5.308399 42 H 1.080324 6.936065 4.875496 8.214278 3.150689 43 H 7.627218 1.079887 9.814688 2.942658 8.520777 44 H 3.135597 8.553185 5.900956 8.606069 1.080414 45 H 9.184761 2.744462 11.344378 2.162216 9.659648 46 H 7.222893 4.025607 8.807592 2.146609 6.914484 47 H 10.899883 5.074687 13.184830 3.404349 11.000988 48 H 9.327970 5.884782 11.093461 3.405005 8.708313 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788427 0.000000 29 C 2.788843 1.385926 2.426289 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803791 6.149480 8.073731 7.527949 8.391100 33 H 5.758133 4.829316 6.832915 6.067969 6.966434 34 H 7.024212 6.363523 8.231565 7.673657 8.518327 35 H 6.212595 4.762560 7.163996 5.943139 7.049072 36 H 7.669885 6.423288 8.739003 7.661992 8.736717 37 H 6.492418 5.654673 7.606877 6.901296 7.786356 38 H 6.948524 5.178420 7.790319 6.254855 7.490048 39 H 8.782980 6.971433 9.664027 8.044325 9.336827 40 H 11.151151 10.207675 12.381912 11.535529 12.559014 41 H 11.193811 9.449392 12.122703 10.524665 11.819551 42 H 9.271596 8.449338 10.384344 9.654819 10.559092 43 H 2.929367 4.299347 4.257789 5.300031 5.282809 44 H 9.813064 8.162812 10.524936 8.999099 10.153894 45 H 1.084255 3.402137 2.131731 3.872935 3.385095 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147708 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280860 3.311162 0.000000 34 H 9.882657 2.593370 1.778220 0.000000 35 H 8.298411 3.058452 4.284264 4.731337 0.000000 36 H 10.024426 2.492502 4.744051 4.530417 1.775870 37 H 9.105239 2.474291 4.898216 4.856636 1.774414 38 H 8.657109 4.034873 2.572958 3.479162 3.481828 39 H 10.487239 4.307473 4.508506 4.617107 3.520592 40 H 13.918460 4.511665 6.141413 4.677977 6.461222 41 H 12.964905 5.797735 6.571339 6.157240 5.546236 42 H 11.839383 4.756528 3.631926 2.540548 6.742438 43 H 6.622707 5.156363 4.672021 5.294007 5.938850 44 H 11.139403 6.907506 4.774857 5.187931 7.120444 45 H 4.583609 6.828103 6.012557 7.076955 6.644843 46 H 4.597283 5.590109 4.284466 5.828623 3.961055 47 H 2.675855 8.947510 7.747372 9.089507 8.164052 48 H 2.675816 8.060162 6.518827 8.176760 6.188453 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980328 4.815875 0.000000 39 H 3.153427 4.692142 2.393190 0.000000 40 H 4.969702 6.178746 6.022911 4.948357 0.000000 41 H 4.520719 6.287307 4.733350 2.493876 4.298097 42 H 6.245859 7.042951 4.521950 5.253641 4.319434 43 H 6.830316 5.623548 6.644787 8.319540 9.356148 44 H 7.183506 8.308044 3.708119 4.556729 6.825963 45 H 7.949734 6.655072 7.500339 9.294669 11.201854 46 H 5.631925 5.100346 4.219956 5.944620 9.440940 47 H 9.706885 8.492796 8.836539 10.724845 13.291621 48 H 7.932465 7.349032 6.310358 8.009609 11.864337 41 42 43 44 45 41 H 0.000000 42 H 6.041436 0.000000 43 H 10.463949 7.607137 0.000000 44 H 5.538933 4.166622 9.360765 0.000000 45 H 11.637312 9.365254 2.295131 10.335113 0.000000 46 H 8.426296 7.828845 4.766055 7.323811 4.294960 47 H 13.175704 11.237833 4.714501 11.497709 2.454778 48 H 10.460239 10.015826 6.315967 8.905447 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478097 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833804 0.0627134 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8962843388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8541685027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 910. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000003433 -0.000002392 2 9 0.000000370 -0.000002263 -0.000000390 3 9 -0.000000422 0.000002029 0.000000457 4 8 -0.000000302 0.000001694 0.000000586 5 7 0.000000120 -0.000000902 0.000003236 6 7 -0.000000073 -0.000000452 -0.000001484 7 7 -0.000000012 0.000000554 0.000004077 8 7 0.000000369 -0.000000777 0.000005612 9 7 -0.000000506 0.000001908 -0.000000523 10 6 -0.000000028 0.000000119 0.000000327 11 6 0.000000116 -0.000000358 -0.000001745 12 6 0.000000309 -0.000001353 0.000001405 13 6 -0.000000107 0.000000690 0.000000234 14 6 -0.000000268 0.000001139 -0.000003108 15 6 0.000000302 -0.000001253 -0.000001923 16 6 0.000000229 -0.000000574 0.000000107 17 6 -0.000000488 0.000002465 0.000000521 18 6 0.000000199 -0.000001476 -0.000001878 19 6 -0.000000173 -0.000000152 -0.000000137 20 6 -0.000000518 0.000002872 0.000000708 21 6 0.000000429 -0.000001665 0.000004280 22 6 0.000000602 -0.000003311 -0.000002154 23 6 -0.000000080 0.000001580 0.000000519 24 6 0.000000156 -0.000000841 -0.000001568 25 6 -0.000000019 0.000000592 0.000005743 26 6 0.000000273 -0.000001767 -0.000002139 27 6 -0.000000197 0.000000934 -0.000000793 28 6 0.000000058 -0.000001124 -0.000001793 29 6 -0.000000325 0.000001608 -0.000000541 30 6 -0.000000208 0.000000594 -0.000001006 31 6 0.000000060 0.000001438 -0.000000944 32 1 0.000000210 -0.000001431 -0.000002156 33 1 0.000000303 -0.000001486 0.000001635 34 1 0.000000437 -0.000002591 0.000001096 35 1 -0.000000451 0.000002183 -0.000002718 36 1 -0.000000399 0.000001737 -0.000003080 37 1 -0.000000214 0.000000703 -0.000004478 38 1 -0.000000252 0.000001873 0.000001931 39 1 -0.000000563 0.000003407 0.000000815 40 1 0.000000239 -0.000001172 -0.000000161 41 1 -0.000000723 0.000004248 0.000000990 42 1 0.000000531 -0.000002862 0.000003823 43 1 0.000000772 -0.000004386 -0.000002332 44 1 -0.000000154 0.000001633 0.000006622 45 1 0.000000476 -0.000003153 -0.000002616 46 1 -0.000000317 0.000001678 -0.000000463 47 1 0.000000297 -0.000001869 -0.000002195 48 1 -0.000000510 0.000002975 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000055 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= 1.27D-11 DEPred=-3.61D-12 R=-3.52D+00 Trust test=-3.52D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00217 0.00304 0.00379 0.00465 0.00602 Eigenvalues --- 0.00669 0.00913 0.01221 0.01460 0.01563 Eigenvalues --- 0.01679 0.01867 0.01942 0.02080 0.02101 Eigenvalues --- 0.02150 0.02163 0.02167 0.02197 0.02208 Eigenvalues --- 0.02212 0.02215 0.02234 0.02248 0.02265 Eigenvalues --- 0.02275 0.02281 0.02294 0.02332 0.02477 Eigenvalues --- 0.02516 0.02627 0.02715 0.03623 0.03879 Eigenvalues --- 0.04983 0.05245 0.05327 0.05610 0.05620 Eigenvalues --- 0.05700 0.06069 0.06517 0.06557 0.06823 Eigenvalues --- 0.07568 0.08399 0.08540 0.09294 0.12415 Eigenvalues --- 0.14761 0.14976 0.15553 0.15872 0.15972 Eigenvalues --- 0.15987 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16030 0.16093 0.16171 0.16414 0.16942 Eigenvalues --- 0.17623 0.19556 0.20089 0.21920 0.22154 Eigenvalues --- 0.22831 0.23169 0.23326 0.23909 0.24090 Eigenvalues --- 0.24247 0.24717 0.24834 0.25019 0.25240 Eigenvalues --- 0.25297 0.25897 0.26130 0.26562 0.27401 Eigenvalues --- 0.28545 0.29071 0.29840 0.31258 0.32111 Eigenvalues --- 0.32652 0.32933 0.34099 0.34516 0.34519 Eigenvalues --- 0.34575 0.34650 0.34832 0.34939 0.35100 Eigenvalues --- 0.35481 0.35491 0.35550 0.35615 0.35655 Eigenvalues --- 0.35754 0.35855 0.36057 0.36145 0.36363 Eigenvalues --- 0.36623 0.40296 0.41519 0.41898 0.42634 Eigenvalues --- 0.43234 0.43646 0.44133 0.45967 0.46276 Eigenvalues --- 0.46600 0.46843 0.47561 0.47772 0.47834 Eigenvalues --- 0.48190 0.49074 0.49936 0.50180 0.52245 Eigenvalues --- 0.52539 0.53609 0.55307 0.56431 0.61580 Eigenvalues --- 0.64111 0.65696 1.28951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.49055775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17210073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04894 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64438 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 0.00000 0.00000 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0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.009065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700854 2.596254 2 9 0 -3.549677 -1.000764 1.766263 3 9 0 -6.991787 -0.957078 -1.399304 4 8 0 -0.814823 0.236788 -1.265381 5 7 0 -2.119592 2.019190 0.700788 6 7 0 1.555883 -1.052530 0.249816 7 7 0 -1.849194 2.725838 -0.421452 8 7 0 -3.659188 3.572165 0.623371 9 7 0 8.633518 0.989635 -1.670689 10 6 0 -1.514225 -0.222242 -0.134401 11 6 0 -0.878655 -1.580652 0.289013 12 6 0 -1.367566 0.817610 1.004282 13 6 0 -2.998775 -0.433038 -0.467703 14 6 0 -0.818992 -2.561776 -0.886271 15 6 0 0.489609 -1.408112 0.897898 16 6 0 -3.943031 -0.806603 0.487174 17 6 0 -3.470915 -0.247076 -1.766973 18 6 0 2.659176 -0.984087 1.074749 19 6 0 -5.286094 -0.989002 0.207883 20 6 0 -4.810045 -0.419436 -2.100338 21 6 0 -3.204257 2.529780 1.300491 22 6 0 2.417777 -1.300055 2.383192 23 6 0 -5.695326 -0.787499 -1.100865 24 6 0 3.954258 -0.573954 0.498316 25 6 0 -2.799554 3.644631 -0.422003 26 6 0 5.152426 -0.726641 1.207261 27 6 0 3.990787 -0.017054 -0.785950 28 6 0 6.357911 -0.324121 0.655494 29 6 0 5.190864 0.386968 -1.349309 30 6 0 6.380041 0.235791 -0.627381 31 6 0 7.626279 0.652410 -1.204476 32 1 0 -1.530047 -1.997431 1.061944 33 1 0 -0.313470 1.081793 1.108074 34 1 0 -1.735783 0.429436 1.952777 35 1 0 -0.160510 -2.178889 -1.666712 36 1 0 -1.815198 -2.714683 -1.308037 37 1 0 -0.436349 -3.526931 -0.546337 38 1 0 -1.012989 1.183534 -1.365877 39 1 0 -2.758175 0.034141 -2.532320 40 1 0 -5.982968 -1.275866 0.984900 41 1 0 -5.163921 -0.272641 -3.113433 42 1 0 -3.613682 2.120685 2.212693 43 1 0 3.102707 -1.306849 3.218045 44 1 0 -2.867095 4.390576 -1.200654 45 1 0 5.152884 -1.174181 2.194842 46 1 0 3.064547 0.097217 -1.336315 47 1 0 7.280873 -0.447138 1.210453 48 1 0 5.210562 0.819811 -2.343018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599718 4.266360 6.292706 0.000000 5 N 5.073761 3.507208 6.083326 2.957228 0.000000 6 N 2.560109 5.326259 8.705824 3.094900 4.811232 7 N 5.960511 4.643846 6.400494 2.824448 1.353472 8 N 7.159337 4.714857 5.975908 4.773106 2.188169 9 N 9.347973 12.814233 15.748444 9.486948 11.059532 10 C 3.851008 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106911 6.372570 2.392343 3.829928 12 C 3.663054 2.940869 6.368564 2.407124 1.449637 13 C 5.014878 2.369897 4.133600 2.419629 2.855128 14 C 3.920851 4.114528 6.398567 2.824128 5.019518 15 C 1.745011 4.151606 7.839124 3.014467 4.311982 16 C 5.234330 1.352218 3.588365 3.734407 3.369817 17 C 6.251439 3.613587 3.610516 2.746005 3.612739 18 C 2.534319 6.247266 9.963070 4.362959 5.656513 19 C 6.542721 2.333202 2.343813 4.864703 4.395329 20 C 7.400209 4.108172 2.353828 4.133955 4.586038 21 C 5.943014 3.577849 5.813128 4.189380 1.340465 22 C 1.715536 6.006720 10.147158 5.111132 5.868184 23 C 7.497853 3.587439 1.341132 4.989544 4.889717 24 C 3.981576 7.622264 11.115919 5.148987 6.607348 25 C 7.097787 5.189498 6.301242 4.032845 2.089274 26 C 4.705540 8.724347 12.422930 6.530712 7.789630 27 C 4.968968 8.021227 11.039782 4.836132 6.610099 28 C 6.079533 9.992596 13.521734 7.446643 8.795522 29 C 6.287215 9.382412 12.256670 6.008150 7.765939 30 C 6.759386 10.288727 13.447104 7.223095 8.785687 31 C 8.190408 11.681622 14.707695 8.451548 10.023977 32 H 2.775225 2.359728 6.080353 3.304500 4.075689 33 H 3.334278 3.904266 7.419155 2.568788 2.075252 34 H 3.346344 2.317428 6.386270 3.352882 2.059637 35 H 4.388049 4.965859 6.944831 2.534697 5.202588 36 H 4.787526 3.923934 5.467594 3.116689 5.151465 37 H 3.827504 4.628440 7.092635 3.850435 5.928582 38 H 5.212837 4.584348 6.350540 0.972470 2.488774 39 H 6.458625 4.491695 4.493296 2.328695 3.847232 40 H 6.949122 2.570430 2.608405 5.836232 5.085645 41 H 8.353037 5.191087 2.597650 4.752839 5.391541 42 H 5.823226 3.153861 5.825010 4.845583 2.128019 43 H 2.452409 6.815833 11.105903 6.150688 6.683676 44 H 8.043779 6.191532 6.756474 4.633569 3.130130 45 H 4.439173 8.714834 12.667204 7.041129 8.082000 46 H 4.898319 7.387795 10.111645 3.882528 5.892288 47 H 6.780115 10.858925 14.518254 8.493398 9.731972 48 H 7.108275 9.845937 12.367104 6.148697 8.027105 6 7 8 9 10 6 N 0.000000 7 N 5.130420 0.000000 8 N 6.980280 2.254773 0.000000 9 N 7.612601 10.698703 12.768821 0.000000 10 C 3.203523 2.980902 4.424095 10.334675 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558367 12 C 3.551506 2.430230 3.603360 10.354068 1.549000 13 C 4.652258 3.361870 4.203361 11.780552 1.536038 14 C 3.034559 5.407054 6.926107 10.128068 2.553835 15 C 1.297454 4.929526 6.487762 8.869615 2.547014 16 C 5.509525 4.205697 4.390071 12.886133 2.574282 17 C 5.475846 3.643984 4.509523 12.167827 2.548439 18 C 1.379295 6.027235 7.802878 6.864821 4.411318 19 C 6.842400 5.099841 4.860422 14.184486 3.864204 20 C 6.815355 4.634441 4.967489 13.524032 3.842684 21 C 6.049446 2.199937 1.323639 12.301743 3.533943 22 C 2.314179 6.502375 7.985299 7.766084 4.791721 23 C 7.380692 5.253367 5.111313 14.449868 4.328415 24 C 2.458250 6.739040 8.670093 5.389328 5.516189 25 C 6.440845 1.321879 1.355371 11.803531 4.085033 26 C 3.736044 7.974647 9.821670 4.831790 6.818996 27 C 2.841440 6.462329 8.566843 4.832301 5.547231 28 C 4.873873 8.821488 10.748226 3.509340 7.912323 29 C 4.224032 7.476206 9.610430 3.509752 6.841444 30 C 5.069689 8.600178 10.652788 2.595174 7.922895 31 C 6.470819 9.731230 11.799482 1.160001 9.244398 32 H 3.327965 4.961006 5.978795 10.940196 2.140744 33 H 2.964190 2.720437 4.198895 9.369024 2.164732 34 H 3.991411 3.305039 3.917085 10.998442 2.197745 35 H 2.808517 5.334667 7.110545 9.347432 2.830015 36 H 4.068641 5.512391 6.830454 11.091850 2.771329 37 H 3.274981 6.411618 7.883659 10.194411 3.500353 38 H 3.769556 1.992455 4.082283 9.653269 1.934936 39 H 5.247116 3.539384 4.825746 11.464120 2.713514 40 H 7.577895 5.922798 5.388326 15.027518 4.725740 41 H 7.554829 5.217763 5.568704 13.929974 4.711417 42 H 6.375467 3.227746 2.152861 12.897823 3.925033 43 H 3.356744 7.350499 8.732717 7.730681 5.807868 44 H 7.161982 2.101102 2.150413 12.002142 4.923946 45 H 4.091008 8.431147 10.131630 5.633759 7.126142 46 H 2.472610 5.647254 7.818200 5.649925 4.744661 47 H 5.836509 9.802501 11.669807 3.492126 8.900167 48 H 4.856452 7.560788 9.749225 3.492491 7.154483 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526766 2.528181 0.000000 14 C 1.532141 3.910930 3.075415 0.000000 15 C 1.507534 2.900734 3.870977 2.495323 0.000000 16 C 3.166831 3.088444 1.393901 3.837526 4.492083 17 C 3.567256 3.638336 1.394849 3.628521 4.912769 18 C 3.672808 4.411998 5.890265 4.293292 2.217677 19 C 4.447713 4.387820 2.448947 4.860637 5.831854 20 C 4.744813 4.797876 2.438521 4.689571 6.168731 21 C 4.829821 2.528380 3.456447 6.032857 5.414216 22 C 3.915454 4.551342 6.182099 4.770535 2.436310 23 C 5.075547 5.073217 2.792477 5.193529 6.529444 24 C 4.941083 5.523972 7.021234 5.352797 3.585984 25 C 5.612395 3.475188 4.082788 6.531282 6.171786 26 C 6.160069 6.703447 8.326691 6.588507 4.722496 27 C 5.226074 5.710826 7.009158 5.442394 4.126576 28 C 7.353984 7.817173 9.424490 7.674118 5.972501 29 C 6.587465 6.981249 8.277670 6.710280 5.511265 30 C 7.538429 7.938907 9.403989 7.727838 6.302863 31 C 8.919136 9.262567 10.705737 9.041839 7.719961 32 H 1.093361 2.820315 2.635205 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184323 2.624641 34 H 2.746494 1.088993 2.863168 4.224695 3.072739 35 H 2.167598 4.191682 3.541379 1.090545 2.755717 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163665 4.706019 4.018008 1.092473 2.726280 38 H 3.224505 2.424310 2.713552 3.780873 3.754878 39 H 3.755006 3.880099 2.130443 3.634376 4.939088 40 H 5.160539 5.068032 3.424298 5.641054 6.474512 41 H 5.625926 5.705834 3.422496 5.392476 7.024420 42 H 4.988067 2.864141 3.752883 6.272106 5.569390 43 H 4.950297 5.421938 7.181669 5.813775 3.495943 44 H 6.467501 4.458298 4.880759 7.254568 7.021123 45 H 6.338522 6.921050 8.607438 6.861631 4.845918 46 H 4.583207 5.063693 6.148132 4.728071 3.726665 47 H 8.289259 8.742859 10.415737 8.629934 6.866034 48 H 7.054670 7.380798 8.513498 7.064896 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796807 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512652 4.146248 6.839450 4.231981 4.779338 22 C 6.655693 7.280750 1.367527 8.011139 8.550961 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900723 7.769915 1.475711 9.254228 9.142751 25 C 4.684829 4.171936 7.311842 5.296243 4.834824 26 C 9.124267 9.134443 2.510007 10.489532 10.501686 27 C 8.074014 7.529430 2.484058 9.380454 8.907535 28 C 10.313609 10.123246 3.780473 11.671559 11.503345 29 C 9.392833 8.694991 3.763681 10.681048 10.061437 30 C 10.435259 9.928402 4.269683 11.759953 11.305616 31 C 11.783011 11.147789 5.704832 13.092685 12.514535 32 H 2.751531 3.851427 4.310059 3.981739 4.821669 33 H 4.138268 4.472275 3.620165 5.461275 5.724228 34 H 2.923649 4.159915 4.699430 4.202538 5.157462 35 H 4.563974 3.834154 4.110205 5.585835 4.990179 36 H 3.375089 3.006843 5.356552 4.162104 3.855517 37 H 4.556880 4.632062 4.321602 5.525393 5.585755 38 H 3.997447 2.872093 4.913251 5.045400 4.186475 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647534 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413927 4.632971 7.091070 4.060342 5.146430 43 H 7.573000 8.317814 2.212377 8.918189 9.575194 44 H 5.569297 4.710958 8.037669 6.064272 5.265045 45 H 9.262122 9.535482 2.740315 10.628009 10.875577 46 H 7.297133 6.558679 2.673346 8.561404 7.928421 47 H 11.252927 11.158228 4.654763 12.618535 12.536045 48 H 9.718203 8.765735 4.630848 10.952565 10.099861 21 22 23 24 25 21 C 0.000000 22 C 6.888189 0.000000 23 C 4.793357 8.844422 0.000000 24 C 7.843532 2.537864 9.783530 0.000000 25 C 2.091330 7.716189 5.337614 8.016073 0.000000 26 C 8.969232 3.031488 11.090756 1.400543 9.219354 27 C 7.912538 3.763497 9.721808 1.400290 7.723284 28 C 9.999792 4.411581 12.189342 2.421708 10.038484 29 C 9.060416 4.946475 10.952180 2.422041 8.678654 30 C 10.041805 5.207870 12.127894 2.794155 9.794250 31 C 11.273859 6.619062 13.399599 4.229327 10.874909 32 H 4.832756 4.221059 4.846776 5.693994 5.970478 33 H 3.238880 3.841723 6.110486 4.618096 3.884570 34 H 2.644492 4.519785 5.146226 5.958089 4.136262 35 H 6.343521 4.880741 5.735010 4.918788 6.513619 36 H 6.019825 5.791754 4.337321 6.413443 6.495759 37 H 6.910560 4.656946 5.955572 5.393403 7.551920 38 H 3.704532 5.656314 5.087188 5.589055 3.184291 39 H 4.595394 7.261736 3.369126 7.389946 4.182198 40 H 4.722687 8.516355 2.161401 9.973861 6.027004 41 H 5.583599 9.420754 2.144272 9.812070 5.308394 42 H 1.080324 6.936067 4.875494 8.214250 3.150689 43 H 7.627223 1.079887 9.814688 2.942653 8.520786 44 H 3.135597 8.553192 5.900958 8.606040 1.080414 45 H 9.184825 2.744473 11.344376 2.162216 9.659715 46 H 7.222743 4.025595 8.807584 2.146609 6.914318 47 H 10.899913 5.074691 13.184832 3.404348 11.001023 48 H 9.327826 5.884771 11.093457 3.405004 8.708149 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149489 8.073726 7.527957 8.391102 33 H 5.758150 4.829226 6.832917 6.067883 6.966392 34 H 7.024225 6.363457 8.231566 7.673592 8.518293 35 H 6.212570 4.762619 7.163981 5.943195 7.049092 36 H 7.669864 6.423335 8.738991 7.662039 8.736735 37 H 6.492390 5.654748 7.606863 6.901369 7.786386 38 H 6.948536 5.178369 7.790324 6.254805 7.490026 39 H 8.782987 6.971436 9.664033 8.044329 9.336833 40 H 11.151147 10.207659 12.381907 11.535513 12.559002 41 H 11.193816 9.449401 12.122710 10.524676 11.819561 42 H 9.271613 8.449245 10.384345 9.654723 10.559041 43 H 2.929376 4.299330 4.257791 5.300013 5.282799 44 H 9.813086 8.162703 10.524941 8.998982 10.153837 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280814 3.311164 0.000000 34 H 9.882620 2.593375 1.778220 0.000000 35 H 8.298434 3.058451 4.284260 4.731336 0.000000 36 H 10.024447 2.492503 4.744050 4.530419 1.775871 37 H 9.105274 2.474290 4.898215 4.856638 1.774414 38 H 8.657084 4.034873 2.572958 3.479161 3.481826 39 H 10.487246 4.307472 4.508505 4.617102 3.520603 40 H 13.918449 4.511662 6.141411 4.677971 6.461232 41 H 12.964917 5.797734 6.571339 6.157234 5.546252 42 H 11.839325 4.756536 3.631925 2.540548 6.742442 43 H 6.622696 5.156363 4.672029 5.294013 5.938846 44 H 11.139336 6.907509 4.774858 5.187930 7.120441 45 H 4.583610 6.828086 6.012613 7.076999 6.644787 46 H 4.597284 5.590124 4.284323 5.828522 3.961163 47 H 2.675855 8.947501 7.747397 9.089528 8.164020 48 H 2.675816 8.060175 6.518711 8.176671 6.188538 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815874 0.000000 39 H 3.153428 4.692147 2.393191 0.000000 40 H 4.969714 6.178751 6.022913 4.948357 0.000000 41 H 4.520727 6.287315 4.733353 2.493877 4.298097 42 H 6.245868 7.042958 4.521949 5.253637 4.319438 43 H 6.830315 5.623544 6.644796 8.319549 9.356141 44 H 7.183503 8.308042 3.708116 4.556722 6.825970 45 H 7.949684 6.654999 7.500369 9.294674 11.201852 46 H 5.632006 5.100469 4.219865 5.944619 9.440917 47 H 9.706857 8.492758 8.836556 10.724853 13.291619 48 H 7.932536 7.349137 6.310284 8.009612 11.864316 41 42 43 44 45 41 H 0.000000 42 H 6.041430 0.000000 43 H 10.463955 7.607142 0.000000 44 H 5.538928 4.166622 9.360774 0.000000 45 H 11.637312 9.365316 2.295163 10.335181 0.000000 46 H 8.426306 7.828705 4.766032 7.323640 4.294959 47 H 13.175711 11.237862 4.714510 11.497746 2.454781 48 H 10.460253 10.015691 6.315945 8.905273 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833803 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970728490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549570020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2235 2109. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 815 242. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003622 -0.000002223 2 9 0.000000436 -0.000002299 -0.000000350 3 9 -0.000000307 0.000002016 0.000000491 4 8 -0.000000379 0.000001685 0.000000630 5 7 0.000000340 -0.000000922 0.000003235 6 7 -0.000000007 -0.000000451 -0.000001714 7 7 -0.000000179 0.000000495 0.000004290 8 7 0.000000119 -0.000000709 0.000005726 9 7 -0.000000335 0.000001902 -0.000000581 10 6 -0.000000011 0.000000290 0.000000106 11 6 -0.000000036 -0.000000326 -0.000001796 12 6 0.000000262 -0.000001386 0.000001606 13 6 -0.000000029 0.000000654 0.000000432 14 6 -0.000000268 0.000001204 -0.000003029 15 6 0.000000209 -0.000001159 -0.000001939 16 6 0.000000104 -0.000000523 -0.000000155 17 6 -0.000000422 0.000002356 0.000000534 18 6 0.000000384 -0.000001541 -0.000001760 19 6 0.000000034 -0.000000178 0.000000024 20 6 -0.000000455 0.000002919 0.000000665 21 6 0.000000382 -0.000001648 0.000004238 22 6 0.000000430 -0.000003248 -0.000002241 23 6 -0.000000352 0.000001586 0.000000438 24 6 0.000000017 -0.000000774 -0.000001589 25 6 0.000000192 0.000000658 0.000005516 26 6 0.000000215 -0.000001813 -0.000002037 27 6 -0.000000159 0.000000825 -0.000000739 28 6 0.000000202 -0.000001097 -0.000001788 29 6 -0.000000339 0.000001647 -0.000000668 30 6 -0.000000155 0.000000568 -0.000001000 31 6 -0.000000231 0.000001442 -0.000000829 32 1 0.000000161 -0.000001413 -0.000002163 33 1 0.000000284 -0.000001506 0.000001602 34 1 0.000000502 -0.000002574 0.000001107 35 1 -0.000000442 0.000002178 -0.000002759 36 1 -0.000000367 0.000001749 -0.000003065 37 1 -0.000000210 0.000000697 -0.000004463 38 1 -0.000000281 0.000001761 0.000001928 39 1 -0.000000587 0.000003438 0.000000799 40 1 0.000000205 -0.000001167 -0.000000178 41 1 -0.000000704 0.000004252 0.000000953 42 1 0.000000619 -0.000002915 0.000003753 43 1 0.000000680 -0.000004403 -0.000002316 44 1 -0.000000172 0.000001667 0.000006625 45 1 0.000000517 -0.000003045 -0.000002655 46 1 -0.000000298 0.000001652 -0.000000494 47 1 0.000000278 -0.000001834 -0.000002156 48 1 -0.000000510 0.000002909 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000001825 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 0.000000035 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 23 113 DE= -2.09D-11 DEPred=-4.01D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00268 0.00304 0.00382 0.00483 0.00604 Eigenvalues --- 0.00670 0.00909 0.01226 0.01472 0.01576 Eigenvalues --- 0.01691 0.01871 0.01946 0.02077 0.02101 Eigenvalues --- 0.02149 0.02163 0.02166 0.02197 0.02210 Eigenvalues --- 0.02212 0.02216 0.02236 0.02248 0.02268 Eigenvalues --- 0.02275 0.02283 0.02299 0.02332 0.02475 Eigenvalues --- 0.02517 0.02632 0.02722 0.03615 0.03883 Eigenvalues --- 0.04986 0.05240 0.05320 0.05614 0.05623 Eigenvalues --- 0.05700 0.06063 0.06531 0.06590 0.06904 Eigenvalues --- 0.07583 0.08417 0.08508 0.09310 0.12412 Eigenvalues --- 0.14742 0.15121 0.15520 0.15878 0.15975 Eigenvalues --- 0.15987 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16030 0.16093 0.16170 0.16434 0.16950 Eigenvalues --- 0.17597 0.19562 0.20390 0.21925 0.22159 Eigenvalues --- 0.22829 0.23128 0.23300 0.23909 0.24080 Eigenvalues --- 0.24234 0.24717 0.24837 0.25019 0.25206 Eigenvalues --- 0.25295 0.25900 0.26123 0.26551 0.27419 Eigenvalues --- 0.28542 0.29019 0.29852 0.31181 0.32196 Eigenvalues --- 0.32673 0.32863 0.34108 0.34516 0.34522 Eigenvalues --- 0.34583 0.34648 0.34837 0.34921 0.35094 Eigenvalues --- 0.35464 0.35491 0.35549 0.35611 0.35649 Eigenvalues --- 0.35748 0.35858 0.36053 0.36128 0.36366 Eigenvalues --- 0.36625 0.40315 0.41510 0.41992 0.42625 Eigenvalues --- 0.43086 0.43590 0.44186 0.46041 0.46347 Eigenvalues --- 0.46605 0.46839 0.47552 0.47837 0.47861 Eigenvalues --- 0.48141 0.49055 0.49824 0.50198 0.52236 Eigenvalues --- 0.52554 0.53594 0.55329 0.56452 0.61610 Eigenvalues --- 0.64168 0.65674 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.93325013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68433872D-03 Quartic linear search produced a step of -0.32109. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 -0.00000 0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71208 0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 -0.00000 0.00000 0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 -0.00000 -0.00000 0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 0.00000 1.94869 A26 1.90705 -0.00000 -0.00000 0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 -0.00000 0.00000 0.00000 2.18403 A39 2.08222 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0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 0.00000 0.00000 -0.00000 0.00000 2.08395 A62 2.13099 -0.00000 -0.00000 0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 -0.00000 0.00000 -0.00000 0.00000 2.08481 A65 2.07749 -0.00000 -0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 -0.00000 -0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 0.00000 0.00000 2.08851 A76 2.09899 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0.00980 D10 -1.02789 0.00000 -0.00000 0.00000 0.00000 -1.02789 D11 1.05852 -0.00000 -0.00000 0.00000 -0.00000 1.05852 D12 3.12160 -0.00000 -0.00000 0.00000 -0.00000 3.12160 D13 1.97349 0.00000 -0.00000 0.00000 0.00000 1.97350 D14 -2.22329 -0.00000 -0.00000 0.00000 0.00000 -2.22329 D15 -0.16021 -0.00000 -0.00000 0.00000 0.00000 -0.16021 D16 -0.01597 -0.00000 -0.00000 0.00000 0.00000 -0.01597 D17 3.13219 -0.00000 -0.00000 -0.00000 -0.00000 3.13219 D18 -3.02905 -0.00000 0.00000 -0.00000 -0.00000 -3.02905 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13792 -0.00000 -0.00000 -0.00000 -0.00000 -3.13792 D22 0.00218 0.00000 0.00000 0.00000 0.00000 0.00219 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D25 3.13555 -0.00000 -0.00000 0.00000 -0.00000 3.13555 D26 0.01435 -0.00000 0.00000 -0.00000 -0.00000 0.01435 D27 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 -0.00000 0.00000 -0.00000 0.00000 3.13859 D30 -0.92145 0.00000 -0.00000 0.00000 -0.00000 -0.92145 D31 1.25030 0.00000 -0.00000 0.00000 -0.00000 1.25030 D32 -2.98724 0.00000 -0.00000 0.00000 -0.00000 -2.98724 D33 -2.99227 0.00000 -0.00000 0.00000 -0.00000 -2.99227 D34 -0.82052 -0.00000 -0.00000 0.00000 -0.00000 -0.82052 D35 1.22513 -0.00000 -0.00000 0.00000 -0.00000 1.22513 D36 1.17458 -0.00000 -0.00000 0.00000 -0.00000 1.17458 D37 -2.93685 -0.00000 -0.00000 0.00000 -0.00000 -2.93685 D38 -0.89121 -0.00000 -0.00000 0.00000 -0.00000 -0.89121 D39 1.23003 -0.00000 0.00000 -0.00000 0.00000 1.23003 D40 -0.85412 -0.00000 0.00000 -0.00000 0.00000 -0.85412 D41 -2.96133 -0.00000 0.00000 -0.00000 0.00000 -2.96133 D42 -2.99834 0.00000 0.00000 -0.00000 0.00000 -2.99834 D43 1.20069 0.00000 0.00000 -0.00000 0.00000 1.20069 D44 -0.90652 0.00000 0.00000 -0.00000 0.00000 -0.90652 D45 -0.88812 -0.00000 0.00000 -0.00000 0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 -0.00000 0.00000 -2.97227 D47 1.20371 -0.00000 0.00000 -0.00000 0.00000 1.20371 D48 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D49 0.06330 -0.00000 0.00000 -0.00000 0.00000 0.06330 D50 1.14851 -0.00000 0.00000 -0.00000 -0.00000 1.14850 D51 -1.99959 -0.00000 0.00000 -0.00000 0.00000 -1.99959 D52 -0.97020 0.00000 0.00000 -0.00000 0.00000 -0.97020 D53 2.16489 0.00000 0.00000 -0.00000 0.00000 2.16489 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98383 0.00000 -0.00000 -0.00000 -0.00000 -0.98384 D56 -3.07148 0.00000 -0.00000 -0.00000 -0.00000 -3.07149 D57 -1.07260 -0.00000 -0.00000 -0.00000 -0.00000 -1.07261 D58 3.10819 -0.00000 -0.00000 -0.00000 -0.00000 3.10818 D59 1.02054 -0.00000 -0.00000 -0.00000 -0.00000 1.02054 D60 -3.12418 -0.00000 -0.00000 -0.00000 -0.00000 -3.12418 D61 1.05661 -0.00000 -0.00000 -0.00000 -0.00000 1.05661 D62 -1.03104 -0.00000 -0.00000 -0.00000 -0.00000 -1.03104 D63 1.92992 -0.00000 -0.00001 0.00000 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-0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D86 -3.12335 0.00000 -0.00000 0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92626 -0.00000 -0.00003 -0.00000 -0.00003 -2.92629 D90 0.21696 -0.00000 -0.00003 -0.00000 -0.00003 0.21693 D91 0.22999 -0.00000 -0.00003 -0.00000 -0.00003 0.22996 D92 -2.90998 -0.00000 -0.00003 -0.00000 -0.00003 -2.91001 D93 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 0.00000 0.00000 3.13896 D101 -3.13067 0.00000 -0.00000 0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 -0.00000 0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 -0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.995736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700856 2.596251 2 9 0 -3.549679 -1.000770 1.766260 3 9 0 -6.991785 -0.957079 -1.399311 4 8 0 -0.814823 0.236796 -1.265378 5 7 0 -2.119595 2.019189 0.700797 6 7 0 1.555883 -1.052530 0.249814 7 7 0 -1.849198 2.725841 -0.421440 8 7 0 -3.659192 3.572164 0.623386 9 7 0 8.633520 0.989624 -1.670695 10 6 0 -1.514225 -0.222239 -0.134400 11 6 0 -0.878655 -1.580650 0.289010 12 6 0 -1.367568 0.817608 1.004287 13 6 0 -2.998775 -0.433035 -0.467703 14 6 0 -0.818991 -2.561770 -0.886278 15 6 0 0.489610 -1.408112 0.897895 16 6 0 -3.943031 -0.806604 0.487171 17 6 0 -3.470913 -0.247069 -1.766974 18 6 0 2.659176 -0.984087 1.074748 19 6 0 -5.286094 -0.989005 0.207878 20 6 0 -4.810043 -0.419431 -2.100341 21 6 0 -3.204260 2.529777 1.300502 22 6 0 2.417776 -1.300056 2.383190 23 6 0 -5.695325 -0.787498 -1.100870 24 6 0 3.954259 -0.573955 0.498315 25 6 0 -2.799557 3.644634 -0.421988 26 6 0 5.152423 -0.726611 1.207273 27 6 0 3.990792 -0.017087 -0.785965 28 6 0 6.357909 -0.324093 0.655505 29 6 0 5.190869 0.386932 -1.349325 30 6 0 6.380043 0.235785 -0.627385 31 6 0 7.626281 0.652402 -1.204481 32 1 0 -1.530046 -1.997432 1.061939 33 1 0 -0.313472 1.081793 1.108080 34 1 0 -1.735785 0.429431 1.952780 35 1 0 -0.160510 -2.178880 -1.666718 36 1 0 -1.815197 -2.714678 -1.308043 37 1 0 -0.436345 -3.526925 -0.546346 38 1 0 -1.012991 1.183542 -1.365871 39 1 0 -2.758174 0.034151 -2.532319 40 1 0 -5.982968 -1.275873 0.984893 41 1 0 -5.163918 -0.272633 -3.113436 42 1 0 -3.613686 2.120677 2.212702 43 1 0 3.102705 -1.306853 3.218045 44 1 0 -2.867098 4.390582 -1.200636 45 1 0 5.152879 -1.174124 2.194866 46 1 0 3.064555 0.097161 -1.336340 47 1 0 7.280867 -0.447086 1.210475 48 1 0 5.210571 0.819749 -2.343045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599717 4.266360 6.292705 0.000000 5 N 5.073759 3.507208 6.083327 2.957228 0.000000 6 N 2.560109 5.326260 8.705823 3.094901 4.811235 7 N 5.960510 4.643845 6.400495 2.824448 1.353472 8 N 7.159335 4.714857 5.975912 4.773106 2.188169 9 N 9.347974 12.814236 15.748443 9.486950 11.059541 10 C 3.851007 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106911 6.372569 2.392343 3.829928 12 C 3.663052 2.940869 6.368565 2.407124 1.449637 13 C 5.014878 2.369897 4.133600 2.419629 2.855128 14 C 3.920852 4.114527 6.398564 2.824129 5.019518 15 C 1.745011 4.151606 7.839123 3.014467 4.311982 16 C 5.234330 1.352219 3.588365 3.734407 3.369817 17 C 6.251438 3.613587 3.610516 2.746005 3.612739 18 C 2.534319 6.247267 9.963070 4.362959 5.656515 19 C 6.542721 2.333202 2.343813 4.864703 4.395330 20 C 7.400208 4.108172 2.353828 4.133955 4.586039 21 C 5.943012 3.577849 5.813131 4.189381 1.340465 22 C 1.715535 6.006720 10.147157 5.111131 5.868183 23 C 7.497853 3.587439 1.341132 4.989543 4.889718 24 C 3.981577 7.622266 11.115919 5.148987 6.607352 25 C 7.097785 5.189498 6.301246 4.032845 2.089274 26 C 4.705540 8.724345 12.422930 6.530710 7.789620 27 C 4.968969 8.021233 11.039782 4.836138 6.610122 28 C 6.079533 9.992595 13.521733 7.446641 8.795515 29 C 6.287217 9.382418 12.256669 6.008155 7.765961 30 C 6.759387 10.288730 13.447103 7.223097 8.785694 31 C 8.190409 11.681625 14.707694 8.451549 10.023986 32 H 2.775225 2.359728 6.080352 3.304500 4.075688 33 H 3.334277 3.904267 7.419155 2.568788 2.075252 34 H 3.346342 2.317428 6.386272 3.352882 2.059637 35 H 4.388051 4.965858 6.944827 2.534697 5.202588 36 H 4.787526 3.923933 5.467591 3.116691 5.151465 37 H 3.827504 4.628440 7.092634 3.850435 5.928582 38 H 5.212836 4.584348 6.350539 0.972470 2.488774 39 H 6.458624 4.491695 4.493296 2.328694 3.847232 40 H 6.949122 2.570430 2.608405 5.836232 5.085646 41 H 8.353037 5.191087 2.597650 4.752838 5.391542 42 H 5.823223 3.153861 5.825013 4.845583 2.128019 43 H 2.452408 6.815832 11.105902 6.150687 6.683675 44 H 8.043777 6.191532 6.756478 4.633570 3.130130 45 H 4.439173 8.714830 12.667205 7.041125 8.081977 46 H 4.898321 7.387806 10.111645 3.882539 5.892328 47 H 6.780115 10.858922 14.518253 8.493394 9.731956 48 H 7.108277 9.845945 12.367103 6.148705 8.027138 6 7 8 9 10 6 N 0.000000 7 N 5.130423 0.000000 8 N 6.980283 2.254773 0.000000 9 N 7.612600 10.698713 12.768832 0.000000 10 C 3.203525 2.980902 4.424095 10.334677 0.000000 11 C 2.491470 4.471304 5.864698 10.046304 1.558367 12 C 3.551508 2.430230 3.603360 10.354075 1.549000 13 C 4.652259 3.361870 4.203362 11.780553 1.536038 14 C 3.034557 5.407054 6.926108 10.128063 2.553835 15 C 1.297454 4.929527 6.487762 8.869615 2.547014 16 C 5.509526 4.205697 4.390072 12.886134 2.574282 17 C 5.475846 3.643984 4.509525 12.167826 2.548439 18 C 1.379295 6.027237 7.802879 6.864822 4.411319 19 C 6.842401 5.099841 4.860424 14.184486 3.864204 20 C 6.815355 4.634442 4.967492 13.524031 3.842684 21 C 6.049449 2.199937 1.323639 12.301753 3.533943 22 C 2.314179 6.502374 7.985297 7.766086 4.791721 23 C 7.380692 5.253368 5.111316 14.449867 4.328415 24 C 2.458250 6.739044 8.670097 5.389329 5.516190 25 C 6.440848 1.321879 1.355371 11.803542 4.085033 26 C 3.736047 7.974636 9.821657 4.831790 6.818994 27 C 2.841436 6.462354 8.566869 4.832301 5.547237 28 C 4.873874 8.821480 10.748216 3.509340 7.912321 29 C 4.224029 7.476230 9.610457 3.509752 6.841449 30 C 5.069689 8.600185 10.652797 2.595174 7.922896 31 C 6.470819 9.731239 11.799492 1.160001 9.244400 32 H 3.327965 4.961006 5.978795 10.940195 2.140744 33 H 2.964193 2.720437 4.198895 9.369032 2.164732 34 H 3.991413 3.305039 3.917085 10.998448 2.197746 35 H 2.808517 5.334667 7.110546 9.347427 2.830015 36 H 4.068640 5.512392 6.830455 11.091846 2.771330 37 H 3.274978 6.411618 7.883659 10.194402 3.500354 38 H 3.769558 1.992456 4.082284 9.653274 1.934936 39 H 5.247116 3.539384 4.825748 11.464118 2.713514 40 H 7.577895 5.922798 5.388328 15.027519 4.725740 41 H 7.554828 5.217764 5.568708 13.929971 4.711417 42 H 6.375470 3.227746 2.152861 12.897833 3.925033 43 H 3.356744 7.350498 8.732715 7.730686 5.807867 44 H 7.161986 2.101102 2.150413 12.002154 4.923946 45 H 4.091013 8.431124 10.131603 5.633758 7.126138 46 H 2.472603 5.647298 7.818245 5.649925 4.744672 47 H 5.836512 9.802485 11.669787 3.492126 8.900163 48 H 4.856448 7.560825 9.749266 3.492491 7.154490 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900734 3.870976 2.495323 0.000000 16 C 3.166831 3.088444 1.393901 3.837525 4.492083 17 C 3.567256 3.638336 1.394849 3.628520 4.912768 18 C 3.672808 4.411999 5.890265 4.293291 2.217677 19 C 4.447712 4.387821 2.448947 4.860635 5.831854 20 C 4.744812 4.797876 2.438521 4.689570 6.168730 21 C 4.829821 2.528380 3.456448 6.032857 5.414216 22 C 3.915454 4.551341 6.182098 4.770535 2.436309 23 C 5.075546 5.073217 2.792477 5.193527 6.529444 24 C 4.941083 5.523975 7.021234 5.352795 3.585984 25 C 5.612395 3.475188 4.082789 6.531283 6.171787 26 C 6.160072 6.703439 8.326689 6.588516 4.722498 27 C 5.226071 5.710844 7.009162 5.442379 4.126574 28 C 7.353986 7.817168 9.424489 7.674124 5.972502 29 C 6.587461 6.981266 8.277673 6.710266 5.511263 30 C 7.538429 7.938913 9.403990 7.727834 6.302863 31 C 8.919135 9.262573 10.705738 9.041835 7.719960 32 H 1.093361 2.820314 2.635205 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184323 2.624642 34 H 2.746494 1.088993 2.863168 4.224695 3.072739 35 H 2.167598 4.191682 3.541378 1.090545 2.755717 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163665 4.706019 4.018008 1.092473 2.726279 38 H 3.224505 2.424311 2.713552 3.780873 3.754879 39 H 3.755006 3.880099 2.130443 3.634376 4.939088 40 H 5.160538 5.068033 3.424298 5.641052 6.474512 41 H 5.625925 5.705834 3.422496 5.392474 7.024419 42 H 4.988067 2.864141 3.752884 6.272105 5.569390 43 H 4.950297 5.421937 7.181668 5.813775 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021124 45 H 6.338529 6.921033 8.607435 6.861650 4.845922 46 H 4.583200 5.063723 6.148139 4.728044 3.726661 47 H 8.289262 8.742848 10.415734 8.629945 6.866036 48 H 7.054665 7.380822 8.513502 7.064874 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630678 6.796807 0.000000 19 C 1.383869 2.783054 7.992422 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512653 4.146250 6.839451 4.231984 4.779341 22 C 6.655693 7.280749 1.367527 8.011139 8.550960 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900724 7.769915 1.475711 9.254228 9.142750 25 C 4.684829 4.171938 7.311843 5.296245 4.834827 26 C 9.124266 9.134442 2.510007 10.489531 10.501685 27 C 8.074018 7.529430 2.484058 9.380456 8.907534 28 C 10.313608 10.123245 3.780473 11.671558 11.503344 29 C 9.392837 8.694991 3.763681 10.681051 10.061436 30 C 10.435260 9.928401 4.269683 11.759954 11.305615 31 C 11.783012 11.147788 5.704833 13.092685 12.514534 32 H 2.751531 3.851426 4.310060 3.981738 4.821668 33 H 4.138269 4.472275 3.620167 5.461276 5.724228 34 H 2.923650 4.159916 4.699431 4.202540 5.157463 35 H 4.563973 3.834151 4.110206 5.585832 4.990175 36 H 3.375088 3.006844 5.356552 4.162102 3.855516 37 H 4.556879 4.632061 4.321600 5.525392 5.585755 38 H 3.997447 2.872092 4.913253 5.045399 4.186474 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647535 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413928 4.632972 7.091072 4.060344 5.146432 43 H 7.572999 8.317813 2.212378 8.918188 9.575193 44 H 5.569297 4.710960 8.037671 6.064274 5.265048 45 H 9.262120 9.535481 2.740316 10.628007 10.875577 46 H 7.297140 6.558681 2.673346 8.561408 7.928421 47 H 11.252925 11.158226 4.654763 12.618534 12.536043 48 H 9.718208 8.765736 4.630848 10.952569 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888187 0.000000 23 C 4.793360 8.844422 0.000000 24 C 7.843536 2.537865 9.783530 0.000000 25 C 2.091330 7.716188 5.337616 8.016077 0.000000 26 C 8.969220 3.031487 11.090755 1.400543 9.219342 27 C 7.912562 3.763500 9.721809 1.400290 7.723311 28 C 9.999784 4.411581 12.189341 2.421708 10.038475 29 C 9.060440 4.946478 10.952180 2.422041 8.678681 30 C 10.041813 5.207872 12.127893 2.794156 9.794258 31 C 11.273868 6.619064 13.399598 4.229328 10.874919 32 H 4.832755 4.221059 4.846775 5.693994 5.970478 33 H 3.238880 3.841722 6.110486 4.618100 3.884570 34 H 2.644493 4.519784 5.146227 5.958091 4.136263 35 H 6.343521 4.880742 5.735007 4.918788 6.513620 36 H 6.019826 5.791754 4.337319 6.413442 6.495761 37 H 6.910560 4.656945 5.955571 5.393399 7.551921 38 H 3.704532 5.656314 5.087187 5.589057 3.184291 39 H 4.595395 7.261735 3.369126 7.389945 4.182200 40 H 4.722689 8.516355 2.161401 9.973862 6.027006 41 H 5.583602 9.420753 2.144272 9.812069 5.308397 42 H 1.080324 6.936066 4.875496 8.214253 3.150689 43 H 7.627222 1.079887 9.814687 2.942654 8.520784 44 H 3.135597 8.553191 5.900961 8.606043 1.080414 45 H 9.184799 2.744469 11.344376 2.162216 9.659689 46 H 7.222784 4.025599 8.807586 2.146609 6.914364 47 H 10.899895 5.074690 13.184831 3.404349 11.001003 48 H 9.327862 5.884775 11.093457 3.405004 8.708191 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149485 8.073728 7.527954 8.391101 33 H 5.758139 4.829248 6.832910 6.067903 6.966398 34 H 7.024216 6.363473 8.231561 7.673607 8.518298 35 H 6.212581 4.762602 7.163989 5.943180 7.049088 36 H 7.669872 6.423322 8.738997 7.662026 8.736731 37 H 6.492401 5.654726 7.606870 6.901348 7.786379 38 H 6.948531 5.178383 7.790320 6.254818 7.490030 39 H 8.782986 6.971436 9.664032 8.044328 9.336832 40 H 11.151146 10.207662 12.381906 11.535516 12.559003 41 H 11.193816 9.449399 12.122708 10.524673 11.819559 42 H 9.271601 8.449267 10.384337 9.654745 10.559049 43 H 2.929373 4.299336 4.257790 5.300020 5.282803 44 H 9.813073 8.162730 10.524931 8.999009 10.153845 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280821 3.311163 0.000000 34 H 9.882626 2.593374 1.778220 0.000000 35 H 8.298430 3.058451 4.284260 4.731336 0.000000 36 H 10.024443 2.492503 4.744050 4.530419 1.775870 37 H 9.105266 2.474291 4.898214 4.856638 1.774414 38 H 8.657089 4.034873 2.572958 3.479161 3.481826 39 H 10.487244 4.307472 4.508505 4.617103 3.520601 40 H 13.918450 4.511662 6.141412 4.677973 6.461229 41 H 12.964914 5.797734 6.571338 6.157235 5.546248 42 H 11.839334 4.756535 3.631925 2.540548 6.742441 43 H 6.622701 5.156362 4.672028 5.294012 5.938847 44 H 11.139346 6.907509 4.774857 5.187931 7.120441 45 H 4.583610 6.828092 6.012591 7.076982 6.644807 46 H 4.597284 5.590119 4.284362 5.828549 3.961131 47 H 2.675855 8.947504 7.747383 9.089517 8.164033 48 H 2.675816 8.060170 6.518740 8.176693 6.188513 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980326 4.815874 0.000000 39 H 3.153430 4.692147 2.393190 0.000000 40 H 4.969711 6.178750 6.022913 4.948357 0.000000 41 H 4.520726 6.287314 4.733352 2.493877 4.298097 42 H 6.245868 7.042958 4.521949 5.253638 4.319440 43 H 6.830314 5.623543 6.644796 8.319548 9.356141 44 H 7.183506 8.308043 3.708116 4.556724 6.825972 45 H 7.949701 6.655024 7.500359 9.294673 11.201851 46 H 5.631982 5.100431 4.219891 5.944620 9.440922 47 H 9.706868 8.492773 8.836549 10.724851 13.291617 48 H 7.932516 7.349106 6.310304 8.009611 11.864320 41 42 43 44 45 41 H 0.000000 42 H 6.041432 0.000000 43 H 10.463953 7.607140 0.000000 44 H 5.538931 4.166622 9.360773 0.000000 45 H 11.637313 9.365291 2.295152 10.335154 0.000000 46 H 8.426304 7.828743 4.766040 7.323688 4.294960 47 H 13.175710 11.237844 4.714507 11.497726 2.454780 48 H 10.460249 10.015725 6.315952 8.905318 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627137 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8968854489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8547696112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2865 1258. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 -0.000003529 -0.000002276 2 9 0.000000396 -0.000002290 -0.000000381 3 9 -0.000000356 0.000002018 0.000000474 4 8 -0.000000256 0.000001678 0.000000604 5 7 0.000000248 -0.000001007 0.000003477 6 7 0.000000127 -0.000000382 -0.000001634 7 7 0.000000045 0.000000563 0.000004124 8 7 0.000000406 -0.000000806 0.000005666 9 7 -0.000000394 0.000001933 -0.000000562 10 6 -0.000000054 0.000000183 0.000000128 11 6 0.000000009 -0.000000423 -0.000001773 12 6 0.000000260 -0.000001308 0.000001533 13 6 -0.000000191 0.000000645 0.000000294 14 6 -0.000000284 0.000001176 -0.000003081 15 6 0.000000160 -0.000001240 -0.000001865 16 6 0.000000101 -0.000000549 -0.000000130 17 6 -0.000000383 0.000002392 0.000000634 18 6 0.000000220 -0.000001570 -0.000001778 19 6 0.000000104 -0.000000155 0.000000097 20 6 -0.000000462 0.000002905 0.000000660 21 6 0.000000328 -0.000001588 0.000004121 22 6 0.000000529 -0.000003230 -0.000002255 23 6 -0.000000310 0.000001591 0.000000407 24 6 0.000000069 -0.000000812 -0.000001585 25 6 -0.000000217 0.000000746 0.000005674 26 6 0.000000251 -0.000001780 -0.000002064 27 6 -0.000000156 0.000000888 -0.000000819 28 6 0.000000176 -0.000001150 -0.000001721 29 6 -0.000000433 0.000001649 -0.000000619 30 6 -0.000000244 0.000000569 -0.000000981 31 6 -0.000000038 0.000001422 -0.000000900 32 1 0.000000196 -0.000001399 -0.000002180 33 1 0.000000315 -0.000001491 0.000001624 34 1 0.000000484 -0.000002574 0.000001096 35 1 -0.000000436 0.000002190 -0.000002747 36 1 -0.000000377 0.000001760 -0.000003062 37 1 -0.000000219 0.000000705 -0.000004461 38 1 -0.000000278 0.000001796 0.000001931 39 1 -0.000000587 0.000003401 0.000000807 40 1 0.000000191 -0.000001167 -0.000000178 41 1 -0.000000730 0.000004248 0.000000953 42 1 0.000000617 -0.000002877 0.000003769 43 1 0.000000704 -0.000004400 -0.000002342 44 1 -0.000000128 0.000001606 0.000006639 45 1 0.000000506 -0.000003136 -0.000002672 46 1 -0.000000282 0.000001701 -0.000000444 47 1 0.000000295 -0.000001890 -0.000002203 48 1 -0.000000506 0.000002986 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 RMS 0.000001827 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 0.000000055 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= -1.50D-11 DEPred=-7.00D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00263 0.00309 0.00404 0.00469 0.00598 Eigenvalues --- 0.00654 0.00923 0.01207 0.01470 0.01576 Eigenvalues --- 0.01684 0.01866 0.01944 0.02083 0.02102 Eigenvalues --- 0.02150 0.02163 0.02169 0.02197 0.02208 Eigenvalues --- 0.02212 0.02216 0.02236 0.02248 0.02267 Eigenvalues --- 0.02276 0.02283 0.02299 0.02331 0.02478 Eigenvalues --- 0.02516 0.02634 0.02728 0.03661 0.03882 Eigenvalues --- 0.04986 0.05234 0.05330 0.05614 0.05637 Eigenvalues --- 0.05698 0.06082 0.06549 0.06626 0.06883 Eigenvalues --- 0.07563 0.08413 0.08564 0.09294 0.12407 Eigenvalues --- 0.14746 0.14856 0.15579 0.15881 0.15973 Eigenvalues --- 0.15990 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16029 0.16092 0.16168 0.16406 0.16936 Eigenvalues --- 0.17601 0.19579 0.20182 0.21914 0.22168 Eigenvalues --- 0.22827 0.23204 0.23340 0.23901 0.24071 Eigenvalues --- 0.24260 0.24720 0.24835 0.25027 0.25240 Eigenvalues --- 0.25306 0.25905 0.26129 0.26519 0.27466 Eigenvalues --- 0.28538 0.29094 0.29847 0.31133 0.32044 Eigenvalues --- 0.32651 0.32925 0.34119 0.34515 0.34518 Eigenvalues --- 0.34569 0.34652 0.34845 0.34909 0.35119 Eigenvalues --- 0.35479 0.35492 0.35559 0.35617 0.35653 Eigenvalues --- 0.35748 0.35837 0.36053 0.36117 0.36352 Eigenvalues --- 0.36651 0.40464 0.41538 0.41864 0.42643 Eigenvalues --- 0.43254 0.43554 0.44112 0.45964 0.46170 Eigenvalues --- 0.46611 0.46843 0.47553 0.47744 0.47848 Eigenvalues --- 0.48245 0.49072 0.50031 0.50222 0.52259 Eigenvalues --- 0.52521 0.53603 0.55335 0.56417 0.61491 Eigenvalues --- 0.63980 0.65840 1.28986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.58622719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62598004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 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0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 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0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.708161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700866 2.596256 2 9 0 -3.549674 -1.000743 1.766272 3 9 0 -6.991791 -0.957074 -1.399289 4 8 0 -0.814822 0.236773 -1.265389 5 7 0 -2.119579 2.019193 0.700772 6 7 0 1.555880 -1.052533 0.249818 7 7 0 -1.849184 2.725833 -0.421473 8 7 0 -3.659178 3.572165 0.623345 9 7 0 8.633509 0.989665 -1.670676 10 6 0 -1.514223 -0.222248 -0.134405 11 6 0 -0.878657 -1.580657 0.289017 12 6 0 -1.367556 0.817612 1.004271 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.818997 -2.561788 -0.886261 15 6 0 0.489608 -1.408118 0.897901 16 6 0 -3.943030 -0.806592 0.487182 17 6 0 -3.470916 -0.247089 -1.766972 18 6 0 2.659174 -0.984093 1.074751 19 6 0 -5.286094 -0.988989 0.207895 20 6 0 -4.810048 -0.419447 -2.100333 21 6 0 -3.204246 2.529785 1.300472 22 6 0 2.417777 -1.300064 2.383192 23 6 0 -5.695329 -0.787497 -1.100854 24 6 0 3.954255 -0.573954 0.498319 25 6 0 -2.799544 3.644625 -0.422030 26 6 0 5.152428 -0.726687 1.207243 27 6 0 3.990775 -0.017000 -0.785924 28 6 0 6.357913 -0.324159 0.655479 29 6 0 5.190851 0.387030 -1.349281 30 6 0 6.380034 0.235807 -0.627373 31 6 0 7.626272 0.652434 -1.204465 32 1 0 -1.530050 -1.997428 1.061951 33 1 0 -0.313459 1.081792 1.108057 34 1 0 -1.735771 0.429445 1.952770 35 1 0 -0.160512 -2.178909 -1.666703 36 1 0 -1.815203 -2.714693 -1.308027 37 1 0 -0.436359 -3.526943 -0.546320 38 1 0 -1.012988 1.183518 -1.365894 39 1 0 -2.758177 0.034118 -2.532323 40 1 0 -5.982968 -1.275843 0.984916 41 1 0 -5.163926 -0.272661 -3.113429 42 1 0 -3.613670 2.120696 2.212677 43 1 0 3.102709 -1.306859 3.218045 44 1 0 -2.867086 4.390564 -1.200686 45 1 0 5.152892 -1.174271 2.194804 46 1 0 3.064530 0.097306 -1.336273 47 1 0 7.280880 -0.447213 1.210421 48 1 0 5.210543 0.819914 -2.342971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599725 4.266360 6.292705 0.000000 5 N 5.073771 3.507203 6.083327 2.957229 0.000000 6 N 2.560109 5.326255 8.705822 3.094897 4.811222 7 N 5.960524 4.643841 6.400495 2.824450 1.353472 8 N 7.159348 4.714844 5.975898 4.773104 2.188169 9 N 9.347971 12.814222 15.748442 9.486942 11.059502 10 C 3.851013 2.891659 5.669537 1.406765 2.467394 11 C 2.834447 3.106914 6.372569 2.392343 3.829928 12 C 3.663064 2.940867 6.368566 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419629 2.855129 14 C 3.920846 4.114534 6.398569 2.824127 5.019519 15 C 1.745011 4.151605 7.839123 3.014469 4.311980 16 C 5.234332 1.352218 3.588364 3.734408 3.369815 17 C 6.251440 3.613587 3.610516 2.746005 3.612742 18 C 2.534318 6.247261 9.963068 4.362959 5.656506 19 C 6.542721 2.333202 2.343813 4.864703 4.395328 20 C 7.400209 4.108172 2.353828 4.133955 4.586042 21 C 5.943024 3.577837 5.813123 4.189379 1.340465 22 C 1.715536 6.006718 10.147156 5.111136 5.868186 23 C 7.497853 3.587439 1.341132 4.989543 4.889719 24 C 3.981575 7.622257 11.115917 5.148984 6.607334 25 C 7.097799 5.189489 6.301238 4.032844 2.089274 26 C 4.705541 8.724346 12.422928 6.530715 7.789638 27 C 4.968965 8.021211 11.039778 4.836119 6.610051 28 C 6.079532 9.992593 13.521732 7.446644 8.795523 29 C 6.287213 9.382396 12.256666 6.008138 7.765890 30 C 6.759384 10.288717 13.447101 7.223089 8.785662 31 C 8.190406 11.681611 14.707693 8.451541 10.023950 32 H 2.775225 2.359731 6.080349 3.304500 4.075689 33 H 3.334292 3.904265 7.419156 2.568788 2.075252 34 H 3.346351 2.317426 6.386273 3.352882 2.059637 35 H 4.388043 4.965865 6.944837 2.534697 5.202590 36 H 4.787522 3.923943 5.467597 3.116685 5.151465 37 H 3.827495 4.628444 7.092635 3.850435 5.928582 38 H 5.212848 4.584346 6.350537 0.972470 2.488775 39 H 6.458627 4.491694 4.493296 2.328694 3.847237 40 H 6.949122 2.570431 2.608404 5.836232 5.085643 41 H 8.353038 5.191088 2.597651 4.752839 5.391546 42 H 5.823233 3.153847 5.825003 4.845581 2.128019 43 H 2.452410 6.815831 11.105901 6.150693 6.683679 44 H 8.043791 6.191523 6.756469 4.633569 3.130130 45 H 4.439174 8.714838 12.667202 7.041136 8.082028 46 H 4.898315 7.387773 10.111640 3.882505 5.892214 47 H 6.780116 10.858926 14.518253 8.493401 9.731985 48 H 7.108272 9.845916 12.367100 6.148679 8.027037 6 7 8 9 10 6 N 0.000000 7 N 5.130413 0.000000 8 N 6.980271 2.254773 0.000000 9 N 7.612601 10.698674 12.768790 0.000000 10 C 3.203519 2.980903 4.424091 10.334666 0.000000 11 C 2.491470 4.471305 5.864695 10.046306 1.558366 12 C 3.551495 2.430230 3.603360 10.354045 1.549000 13 C 4.652256 3.361871 4.203354 11.780546 1.536038 14 C 3.034562 5.407055 6.926104 10.128079 2.553835 15 C 1.297455 4.929527 6.487759 8.869615 2.547014 16 C 5.509523 4.205695 4.390060 12.886125 2.574283 17 C 5.475844 3.643988 4.509519 12.167824 2.548439 18 C 1.379295 6.027231 7.802873 6.864821 4.411316 19 C 6.842398 5.099839 4.860409 14.184479 3.864204 20 C 6.815354 4.634445 4.967484 13.524031 3.842684 21 C 6.049436 2.199937 1.323639 12.301712 3.533940 22 C 2.314179 6.502380 7.985303 7.766082 4.791723 23 C 7.380690 5.253368 5.111303 14.449864 4.328415 24 C 2.458250 6.739029 8.670080 5.389328 5.516184 25 C 6.440837 1.321879 1.355371 11.803501 4.085031 26 C 3.736040 7.974658 9.821684 4.831790 6.818997 27 C 2.841444 6.462281 8.566792 4.832301 5.547216 28 C 4.873870 8.821491 10.748232 3.509340 7.912321 29 C 4.224035 7.476156 9.610377 3.509752 6.841429 30 C 5.069689 8.600154 10.652763 2.595174 7.922886 31 C 6.470820 9.731203 11.799453 1.160001 9.244390 32 H 3.327965 4.961007 5.978790 10.940197 2.140744 33 H 2.964177 2.720438 4.198897 9.368995 2.164732 34 H 3.991399 3.305040 3.917085 10.998417 2.197746 35 H 2.808519 5.334670 7.110544 9.347442 2.830017 36 H 4.068643 5.512391 6.830448 11.091860 2.771328 37 H 3.274989 6.411619 7.883654 10.194431 3.500353 38 H 3.769553 1.992458 4.082282 9.653257 1.934936 39 H 5.247114 3.539391 4.825746 11.464118 2.713513 40 H 7.577893 5.922795 5.388312 15.027511 4.725740 41 H 7.554827 5.217768 5.568701 13.929975 4.711417 42 H 6.375456 3.227746 2.152861 12.897792 3.925029 43 H 3.356744 7.350505 8.732723 7.730676 5.807870 44 H 7.161975 2.101102 2.150413 12.002112 4.923944 45 H 4.091001 8.431179 10.131669 5.633759 7.126148 46 H 2.472618 5.647175 7.818120 5.649925 4.744637 47 H 5.836506 9.802518 11.669830 3.492125 8.900169 48 H 4.856457 7.560715 9.749147 3.492491 7.154463 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900732 3.870976 2.495323 0.000000 16 C 3.166832 3.088444 1.393901 3.837530 4.492082 17 C 3.567254 3.638338 1.394848 3.628520 4.912768 18 C 3.672807 4.411990 5.890263 4.293293 2.217677 19 C 4.447713 4.387820 2.448947 4.860641 5.831853 20 C 4.744811 4.797878 2.438521 4.689571 6.168730 21 C 4.829817 2.528379 3.456442 6.032854 5.414213 22 C 3.915454 4.551343 6.182100 4.770533 2.436310 23 C 5.075546 5.073218 2.792477 5.193531 6.529443 24 C 4.941083 5.523958 7.021230 5.352801 3.585983 25 C 5.612394 3.475188 4.082785 6.531281 6.171786 26 C 6.160065 6.703451 8.326690 6.588496 4.722493 27 C 5.226078 5.710787 7.009148 5.442419 4.126578 28 C 7.353981 7.817171 9.424489 7.674111 5.972499 29 C 6.587468 6.981211 8.277660 6.710304 5.511267 30 C 7.538429 7.938886 9.403983 7.727846 6.302862 31 C 8.919137 9.262545 10.705731 9.041849 7.719960 32 H 1.093360 2.820316 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184321 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072734 35 H 2.167598 4.191682 3.541384 1.090545 2.755716 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706019 4.018008 1.092473 2.726280 38 H 3.224505 2.424312 2.713550 3.780872 3.754882 39 H 3.755003 3.880101 2.130443 3.634372 4.939087 40 H 5.160540 5.068032 3.424299 5.641059 6.474512 41 H 5.625924 5.705837 3.422496 5.392474 7.024419 42 H 4.988062 2.864140 3.752877 6.272102 5.569385 43 H 4.950297 5.421940 7.181670 5.813773 3.495943 44 H 6.467499 4.458298 4.880755 7.254566 7.021123 45 H 6.338514 6.921070 8.607440 6.861605 4.845912 46 H 4.583215 5.063632 6.148117 4.728115 3.726669 47 H 8.289254 8.742867 10.415738 8.629920 6.866032 48 H 7.054677 7.380747 8.513485 7.064932 6.144478 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796806 0.000000 19 C 1.383868 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512643 4.146246 6.839443 4.231973 4.779336 22 C 6.655692 7.280751 1.367527 8.011137 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384969 24 C 7.900719 7.769913 1.475711 9.254224 9.142750 25 C 4.684822 4.171935 7.311838 5.296236 4.834823 26 C 9.124266 9.134443 2.510006 10.489531 10.501685 27 C 8.074003 7.529424 2.484057 9.380445 8.907532 28 C 10.313607 10.123245 3.780473 11.671557 11.503344 29 C 9.392822 8.694986 3.763681 10.681039 10.061434 30 C 10.435252 9.928399 4.269682 11.759947 11.305614 31 C 11.783003 11.147786 5.704832 13.092678 12.514534 32 H 2.751531 3.851423 4.310059 3.981737 4.821664 33 H 4.138268 4.472276 3.620157 5.461275 5.724229 34 H 2.923650 4.159917 4.699420 4.202540 5.157465 35 H 4.563980 3.834157 4.110205 5.585841 4.990183 36 H 3.375096 3.006840 5.356552 4.162110 3.855515 37 H 4.556882 4.632059 4.321606 5.525394 5.585753 38 H 3.997445 2.872091 4.913253 5.045397 4.186473 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413916 4.632968 7.091061 4.060332 5.146426 43 H 7.572999 8.317815 2.212377 8.918187 9.575195 44 H 5.569290 4.710957 8.037667 6.064264 5.265043 45 H 9.262125 9.535481 2.740313 10.628009 10.875575 46 H 7.297117 6.558671 2.673345 8.561391 7.928417 47 H 11.252928 11.158228 4.654763 12.618535 12.536044 48 H 9.718188 8.765729 4.630847 10.952554 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793352 8.844421 0.000000 24 C 7.843518 2.537863 9.783528 0.000000 25 C 2.091330 7.716195 5.337609 8.016062 0.000000 26 C 8.969242 3.031491 11.090755 1.400543 9.219369 27 C 7.912489 3.763493 9.721803 1.400290 7.723235 28 C 9.999795 4.411582 12.189340 2.421708 10.038491 29 C 9.060366 4.946471 10.952174 2.422041 8.678602 30 C 10.041780 5.207868 12.127890 2.794154 9.794226 31 C 11.273831 6.619060 13.399596 4.229327 10.874882 32 H 4.832752 4.221059 4.846772 5.693994 5.970475 33 H 3.238882 3.841726 6.110487 4.618079 3.884572 34 H 2.644492 4.519782 5.146228 5.958073 4.136263 35 H 6.343520 4.880737 5.735016 4.918791 6.513620 36 H 6.019822 5.791753 4.337324 6.413447 6.495756 37 H 6.910556 4.656943 5.955572 5.393413 7.551918 38 H 3.704531 5.656322 5.087185 5.589052 3.184291 39 H 4.595394 7.261737 3.369126 7.389944 4.182201 40 H 4.722677 8.516354 2.161401 9.973857 6.026996 41 H 5.583598 9.420755 2.144272 9.812070 5.308395 42 H 1.080324 6.936067 4.875487 8.214234 3.150689 43 H 7.627227 1.079887 9.814687 2.942650 8.520793 44 H 3.135597 8.553199 5.900953 8.606030 1.080413 45 H 9.184858 2.744479 11.344375 2.162215 9.659753 46 H 7.222667 4.025588 8.807577 2.146609 6.914237 47 H 10.899931 5.074694 13.184831 3.404348 11.001045 48 H 9.327754 5.884766 11.093451 3.405004 8.708071 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149492 8.073724 7.527960 8.391102 33 H 5.758156 4.829176 6.832915 6.067835 6.966366 34 H 7.024226 6.363418 8.231562 7.673554 8.518270 35 H 6.212556 4.762647 7.163972 5.943221 7.049099 36 H 7.669853 6.423357 8.738983 7.662061 8.736741 37 H 6.492377 5.654788 7.606857 6.901406 7.786403 38 H 6.948545 5.178345 7.790329 6.254781 7.490017 39 H 8.782986 6.971433 9.664033 8.044325 9.336831 40 H 11.151146 10.207649 12.381905 11.535503 12.558996 41 H 11.193815 9.449401 12.122709 10.524676 11.819561 42 H 9.271621 8.449197 10.384346 9.654673 10.559015 43 H 2.929381 4.299322 4.257792 5.300005 5.282795 44 H 9.813103 8.162653 10.524950 8.998928 10.153813 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280787 3.311166 0.000000 34 H 9.882596 2.593375 1.778220 0.000000 35 H 8.298443 3.058451 4.284257 4.731336 0.000000 36 H 10.024456 2.492504 4.744048 4.530421 1.775871 37 H 9.105293 2.474289 4.898214 4.856637 1.774414 38 H 8.657074 4.034873 2.572960 3.479162 3.481826 39 H 10.487244 4.307468 4.508506 4.617104 3.520603 40 H 13.918442 4.511662 6.141411 4.677973 6.461239 41 H 12.964918 5.797730 6.571340 6.157237 5.546255 42 H 11.839296 4.756531 3.631927 2.540548 6.742439 43 H 6.622691 5.156363 4.672034 5.294011 5.938842 44 H 11.139308 6.907506 4.774859 5.187931 7.120442 45 H 4.583611 6.828079 6.012639 7.077017 6.644757 46 H 4.597285 5.590130 4.284247 5.828466 3.961216 47 H 2.675854 8.947497 7.747408 9.089533 8.164002 48 H 2.675816 8.060180 6.518648 8.176621 6.188579 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815874 0.000000 39 H 3.153420 4.692142 2.393190 0.000000 40 H 4.969722 6.178754 6.022911 4.948357 0.000000 41 H 4.520723 6.287312 4.733351 2.493877 4.298097 42 H 6.245864 7.042953 4.521948 5.253636 4.319426 43 H 6.830313 5.623541 6.644805 8.319551 9.356139 44 H 7.183499 8.308041 3.708115 4.556725 6.825961 45 H 7.949659 6.654964 7.500388 9.294673 11.201853 46 H 5.632045 5.100532 4.219821 5.944614 9.440904 47 H 9.706842 8.492741 8.836568 10.724853 13.291619 48 H 7.932570 7.349192 6.310248 8.009608 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041428 0.000000 43 H 10.463956 7.607143 0.000000 44 H 5.538928 4.166622 9.360783 0.000000 45 H 11.637309 9.365347 2.295180 10.335221 0.000000 46 H 8.426306 7.828633 4.766020 7.323559 4.294959 47 H 13.175710 11.237877 4.714516 11.497771 2.454783 48 H 10.460254 10.015622 6.315934 8.905192 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833804 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8977162980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8556004185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3340 2932. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003567 -0.000002230 2 9 0.000000440 -0.000002315 -0.000000296 3 9 -0.000000428 0.000002017 0.000000424 4 8 -0.000000456 0.000001786 0.000000594 5 7 0.000000078 -0.000000842 0.000003248 6 7 -0.000000194 -0.000000498 -0.000001615 7 7 -0.000000088 0.000000441 0.000004253 8 7 0.000000260 -0.000000608 0.000005777 9 7 -0.000000377 0.000001891 -0.000000553 10 6 -0.000000026 0.000000239 0.000000230 11 6 -0.000000018 -0.000000308 -0.000001801 12 6 0.000000315 -0.000001405 0.000001476 13 6 -0.000000081 0.000000627 0.000000567 14 6 -0.000000290 0.000001217 -0.000002998 15 6 0.000000344 -0.000001152 -0.000002056 16 6 0.000000397 -0.000000451 -0.000000258 17 6 -0.000000489 0.000002397 0.000000439 18 6 0.000000462 -0.000001431 -0.000001635 19 6 -0.000000267 -0.000000182 -0.000000189 20 6 -0.000000371 0.000002927 0.000000618 21 6 0.000000479 -0.000001783 0.000004217 22 6 0.000000443 -0.000003359 -0.000002281 23 6 -0.000000171 0.000001549 0.000000694 24 6 0.000000017 -0.000000829 -0.000001632 25 6 0.000000136 0.000000554 0.000005498 26 6 0.000000216 -0.000001743 -0.000002092 27 6 -0.000000143 0.000000812 -0.000000737 28 6 0.000000149 -0.000001030 -0.000001967 29 6 -0.000000194 0.000001606 -0.000000574 30 6 -0.000000096 0.000000573 -0.000000967 31 6 -0.000000302 0.000001415 -0.000000819 32 1 0.000000151 -0.000001458 -0.000002130 33 1 0.000000275 -0.000001475 0.000001599 34 1 0.000000478 -0.000002567 0.000001109 35 1 -0.000000450 0.000002177 -0.000002748 36 1 -0.000000391 0.000001737 -0.000003086 37 1 -0.000000195 0.000000694 -0.000004493 38 1 -0.000000202 0.000001780 0.000001932 39 1 -0.000000602 0.000003433 0.000000809 40 1 0.000000255 -0.000001161 -0.000000151 41 1 -0.000000706 0.000004255 0.000000970 42 1 0.000000560 -0.000002905 0.000003771 43 1 0.000000703 -0.000004410 -0.000002311 44 1 -0.000000189 0.000001683 0.000006636 45 1 0.000000512 -0.000003074 -0.000002603 46 1 -0.000000310 0.000001666 -0.000000501 47 1 0.000000258 -0.000001845 -0.000002148 48 1 -0.000000522 0.000002922 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006636 RMS 0.000001827 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 0.000000051 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 115 DE= 8.64D-12 DEPred=-3.71D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00274 0.00305 0.00400 0.00483 0.00598 Eigenvalues --- 0.00658 0.00919 0.01219 0.01464 0.01574 Eigenvalues --- 0.01689 0.01867 0.01944 0.02080 0.02101 Eigenvalues --- 0.02149 0.02161 0.02167 0.02197 0.02208 Eigenvalues --- 0.02212 0.02216 0.02236 0.02248 0.02267 Eigenvalues --- 0.02276 0.02283 0.02298 0.02331 0.02477 Eigenvalues --- 0.02515 0.02633 0.02730 0.03643 0.03884 Eigenvalues --- 0.04983 0.05225 0.05310 0.05609 0.05615 Eigenvalues --- 0.05696 0.06071 0.06571 0.06641 0.06901 Eigenvalues --- 0.07582 0.08437 0.08582 0.09298 0.12396 Eigenvalues --- 0.14777 0.14917 0.15549 0.15862 0.15978 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16029 0.16091 0.16168 0.16422 0.16935 Eigenvalues --- 0.17580 0.19562 0.20229 0.21917 0.22167 Eigenvalues --- 0.22826 0.23204 0.23302 0.23899 0.24098 Eigenvalues --- 0.24247 0.24731 0.24837 0.25030 0.25208 Eigenvalues --- 0.25304 0.25905 0.26109 0.26515 0.27441 Eigenvalues --- 0.28543 0.29053 0.29850 0.31101 0.32085 Eigenvalues --- 0.32717 0.32864 0.34156 0.34516 0.34522 Eigenvalues --- 0.34584 0.34650 0.34824 0.34889 0.35085 Eigenvalues --- 0.35486 0.35491 0.35558 0.35622 0.35653 Eigenvalues --- 0.35752 0.35824 0.36051 0.36103 0.36361 Eigenvalues --- 0.36606 0.40370 0.41566 0.41914 0.42638 Eigenvalues --- 0.43190 0.43535 0.44213 0.46047 0.46191 Eigenvalues --- 0.46616 0.46829 0.47551 0.47808 0.47848 Eigenvalues --- 0.48194 0.49081 0.49914 0.50172 0.52174 Eigenvalues --- 0.52522 0.53591 0.55336 0.56417 0.61461 Eigenvalues --- 0.64044 0.65582 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.10335957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74092654D-03 Quartic linear search produced a step of -0.66830. Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 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1.87490 0.00000 0.00000 -0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 -0.00000 0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D101 -3.13067 0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 -0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 0.00000 0.00000 -0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 -0.00000 0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00492 D121 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.149388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700871 2.596250 2 9 0 -3.549677 -1.000755 1.766266 3 9 0 -6.991788 -0.957082 -1.399301 4 8 0 -0.814825 0.236788 -1.265384 5 7 0 -2.119589 2.019192 0.700785 6 7 0 1.555881 -1.052527 0.249816 7 7 0 -1.849195 2.725837 -0.421457 8 7 0 -3.659182 3.572171 0.623373 9 7 0 8.633515 0.989643 -1.670685 10 6 0 -1.514225 -0.222241 -0.134403 11 6 0 -0.878656 -1.580651 0.289012 12 6 0 -1.367564 0.817611 1.004279 13 6 0 -2.998776 -0.433037 -0.467702 14 6 0 -0.818994 -2.561775 -0.886273 15 6 0 0.489609 -1.408114 0.897897 16 6 0 -3.943031 -0.806598 0.487176 17 6 0 -3.470916 -0.247079 -1.766974 18 6 0 2.659176 -0.984092 1.074749 19 6 0 -5.286094 -0.988999 0.207886 20 6 0 -4.810046 -0.419442 -2.100338 21 6 0 -3.204251 2.529786 1.300492 22 6 0 2.417778 -1.300071 2.383189 23 6 0 -5.695327 -0.787501 -1.100862 24 6 0 3.954258 -0.573955 0.498317 25 6 0 -2.799552 3.644633 -0.422005 26 6 0 5.152425 -0.726637 1.207263 27 6 0 3.990786 -0.017057 -0.785950 28 6 0 6.357910 -0.324115 0.655498 29 6 0 5.190863 0.386968 -1.349308 30 6 0 6.380039 0.235795 -0.627379 31 6 0 7.626278 0.652417 -1.204473 32 1 0 -1.530048 -1.997430 1.061943 33 1 0 -0.313468 1.081794 1.108069 34 1 0 -1.735780 0.429439 1.952775 35 1 0 -0.160513 -2.178887 -1.666715 36 1 0 -1.815200 -2.714684 -1.308036 37 1 0 -0.436348 -3.526929 -0.546338 38 1 0 -1.012993 1.183533 -1.365882 39 1 0 -2.758176 0.034135 -2.532321 40 1 0 -5.982967 -1.275860 0.984904 41 1 0 -5.163922 -0.272650 -3.113433 42 1 0 -3.613674 2.120692 2.212696 43 1 0 3.102709 -1.306874 3.218042 44 1 0 -2.867094 4.390577 -1.200657 45 1 0 5.152883 -1.174175 2.194846 46 1 0 3.064547 0.097211 -1.336316 47 1 0 7.280871 -0.447129 1.210458 48 1 0 5.210560 0.819810 -2.343017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599725 4.266360 6.292705 0.000000 5 N 5.073774 3.507204 6.083329 2.957228 0.000000 6 N 2.560109 5.326258 8.705823 3.094901 4.811228 7 N 5.960525 4.643841 6.400495 2.824447 1.353472 8 N 7.159350 4.714854 5.975919 4.773107 2.188169 9 N 9.347973 12.814230 15.748444 9.486948 11.059526 10 C 3.851014 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372568 2.392343 3.829928 12 C 3.663066 2.940867 6.368566 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419629 2.855128 14 C 3.920846 4.114532 6.398565 2.824128 5.019518 15 C 1.745011 4.151606 7.839122 3.014470 4.311982 16 C 5.234333 1.352219 3.588365 3.734407 3.369816 17 C 6.251440 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247265 9.963069 4.362963 5.656515 19 C 6.542722 2.333202 2.343813 4.864703 4.395329 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943026 3.577847 5.813138 4.189382 1.340465 22 C 1.715535 6.006721 10.147157 5.111139 5.868193 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622263 11.115919 5.148989 6.607346 25 C 7.097801 5.189495 6.301248 4.032845 2.089274 26 C 4.705540 8.724345 12.422930 6.530715 7.789627 27 C 4.968968 8.021225 11.039782 4.836134 6.610097 28 C 6.079533 9.992594 13.521733 7.446645 8.795518 29 C 6.287216 9.382409 12.256669 6.008151 7.765935 30 C 6.759386 10.288725 13.447103 7.223096 8.785682 31 C 8.190409 11.681619 14.707695 8.451548 10.023972 32 H 2.775224 2.359731 6.080349 3.304500 4.075689 33 H 3.334294 3.904265 7.419156 2.568788 2.075252 34 H 3.346354 2.317426 6.386273 3.352882 2.059637 35 H 4.388047 4.965862 6.944828 2.534695 5.202587 36 H 4.787521 3.923939 5.467592 3.116690 5.151466 37 H 3.827493 4.628446 7.092634 3.850434 5.928582 38 H 5.212848 4.584347 6.350539 0.972470 2.488774 39 H 6.458627 4.491695 4.493296 2.328694 3.847236 40 H 6.949122 2.570430 2.608405 5.836232 5.085645 41 H 8.353037 5.191087 2.597650 4.752838 5.391546 42 H 5.823236 3.153860 5.825021 4.845585 2.128019 43 H 2.452409 6.815834 11.105903 6.150696 6.683689 44 H 8.043793 6.191528 6.756480 4.633570 3.130130 45 H 4.439173 8.714833 12.667204 7.041132 8.081997 46 H 4.898320 7.387794 10.111645 3.882529 5.892288 47 H 6.780115 10.858923 14.518254 8.493399 9.731967 48 H 7.108276 9.845934 12.367103 6.148697 8.027101 6 7 8 9 10 6 N 0.000000 7 N 5.130418 0.000000 8 N 6.980277 2.254773 0.000000 9 N 7.612601 10.698699 12.768812 0.000000 10 C 3.203522 2.980901 4.424096 10.334673 0.000000 11 C 2.491470 4.471304 5.864700 10.046305 1.558366 12 C 3.551501 2.430230 3.603360 10.354063 1.549000 13 C 4.652257 3.361869 4.203364 11.780551 1.536038 14 C 3.034561 5.407052 6.926110 10.128070 2.553835 15 C 1.297454 4.929528 6.487763 8.869615 2.547015 16 C 5.509524 4.205694 4.390073 12.886131 2.574282 17 C 5.475845 3.643985 4.509532 12.167827 2.548439 18 C 1.379295 6.027239 7.802879 6.864822 4.411320 19 C 6.842399 5.099839 4.860427 14.184484 3.864204 20 C 6.815354 4.634443 4.967500 13.524033 3.842684 21 C 6.049442 2.199937 1.323639 12.301734 3.533945 22 C 2.314179 6.502387 7.985308 7.766085 4.791726 23 C 7.380691 5.253367 5.111322 14.449867 4.328415 24 C 2.458250 6.739042 8.670091 5.389329 5.516189 25 C 6.440843 1.321879 1.355371 11.803525 4.085034 26 C 3.736045 7.974646 9.821664 4.831790 6.818996 27 C 2.841438 6.462330 8.566841 4.832301 5.547230 28 C 4.873873 8.821486 10.748219 3.509340 7.912322 29 C 4.224030 7.476204 9.610426 3.509752 6.841442 30 C 5.069689 8.600175 10.652781 2.595174 7.922893 31 C 6.470819 9.731226 11.799474 1.160001 9.244397 32 H 3.327965 4.961006 5.978796 10.940196 2.140744 33 H 2.964185 2.720438 4.198894 9.369017 2.164732 34 H 3.991406 3.305040 3.917085 10.998435 2.197746 35 H 2.808521 5.334664 7.110546 9.347435 2.830014 36 H 4.068643 5.512391 6.830459 11.091853 2.771331 37 H 3.274982 6.411617 7.883661 10.194410 3.500353 38 H 3.769557 1.992455 4.082284 9.653270 1.934936 39 H 5.247115 3.539387 4.825756 11.464120 2.713513 40 H 7.577894 5.922796 5.388329 15.027516 4.725740 41 H 7.554827 5.217766 5.568718 13.929975 4.711417 42 H 6.375462 3.227746 2.152861 12.897812 3.925034 43 H 3.356744 7.350515 8.732729 7.730683 5.807874 44 H 7.161981 2.101102 2.150413 12.002137 4.923946 45 H 4.091010 8.431147 10.131625 5.633759 7.126143 46 H 2.472607 5.647256 7.818200 5.649925 4.744660 47 H 5.836510 9.802499 11.669799 3.492126 8.900166 48 H 4.856450 7.560786 9.749220 3.492491 7.154480 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837527 4.492083 17 C 3.567254 3.638338 1.394849 3.628518 4.912768 18 C 3.672808 4.411998 5.890266 4.293291 2.217677 19 C 4.447712 4.387820 2.448947 4.860638 5.831854 20 C 4.744810 4.797878 2.438521 4.689568 6.168729 21 C 4.829822 2.528380 3.456451 6.032859 5.414216 22 C 3.915454 4.551349 6.182102 4.770531 2.436309 23 C 5.075545 5.073218 2.792477 5.193527 6.529443 24 C 4.941083 5.523969 7.021234 5.352798 3.585983 25 C 5.612396 3.475188 4.082790 6.531283 6.171788 26 C 6.160070 6.703443 8.326690 6.588510 4.722496 27 C 5.226073 5.710823 7.009158 5.442392 4.126575 28 C 7.353984 7.817169 9.424490 7.674120 5.972501 29 C 6.587463 6.981245 8.277669 6.710280 5.511264 30 C 7.538429 7.938902 9.403989 7.727839 6.302862 31 C 8.919136 9.262562 10.705736 9.041841 7.719960 32 H 1.093361 2.820316 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624642 34 H 2.746494 1.088993 2.863168 4.224695 3.072738 35 H 2.167598 4.191680 3.541378 1.090545 2.755718 36 H 2.171107 4.245503 2.704243 1.092562 3.447522 37 H 2.163665 4.706019 4.018008 1.092473 2.726277 38 H 3.224505 2.424311 2.713551 3.780872 3.754882 39 H 3.755003 3.880101 2.130443 3.634371 4.939087 40 H 5.160538 5.068032 3.424298 5.641055 6.474512 41 H 5.625923 5.705836 3.422496 5.392471 7.024419 42 H 4.988068 2.864141 3.752888 6.272108 5.569389 43 H 4.950297 5.421948 7.181672 5.813770 3.495943 44 H 6.467501 4.458298 4.880760 7.254568 7.021125 45 H 6.338525 6.921047 8.607438 6.861635 4.845920 46 H 4.583204 5.063691 6.148132 4.728068 3.726663 47 H 8.289260 8.742855 10.415736 8.629937 6.866035 48 H 7.054668 7.380793 8.513497 7.064895 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796808 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512654 4.146256 6.839450 4.231987 4.779348 22 C 6.655695 7.280752 1.367527 8.011140 8.550962 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900722 7.769916 1.475711 9.254227 9.142751 25 C 4.684828 4.171942 7.311845 5.296244 4.834831 26 C 9.124266 9.134444 2.510007 10.489531 10.501686 27 C 8.074013 7.529430 2.484058 9.380453 8.907535 28 C 10.313608 10.123246 3.780473 11.671558 11.503345 29 C 9.392832 8.694991 3.763681 10.681047 10.061437 30 C 10.435257 9.928402 4.269683 11.759952 11.305616 31 C 11.783009 11.147789 5.704833 13.092683 12.514535 32 H 2.751531 3.851423 4.310059 3.981737 4.821664 33 H 4.138268 4.472276 3.620166 5.461276 5.724229 34 H 2.923649 4.159916 4.699429 4.202540 5.157464 35 H 4.563975 3.834149 4.110207 5.585834 4.990173 36 H 3.375092 3.006841 5.356552 4.162105 3.855513 37 H 4.556883 4.632059 4.321598 5.525395 5.585752 38 H 3.997446 2.872092 4.913257 5.045398 4.186474 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413931 4.632979 7.091068 4.060349 5.146440 43 H 7.573002 8.317817 2.212378 8.918189 9.575196 44 H 5.569296 4.710963 8.037674 6.064272 5.265052 45 H 9.262122 9.535483 2.740315 10.628008 10.875577 46 H 7.297132 6.558679 2.673346 8.561403 7.928421 47 H 11.252926 11.158228 4.654763 12.618534 12.536045 48 H 9.718201 8.765735 4.630847 10.952564 10.099861 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793366 8.844423 0.000000 24 C 7.843529 2.537865 9.783530 0.000000 25 C 2.091330 7.716200 5.337619 8.016073 0.000000 26 C 8.969226 3.031488 11.090756 1.400543 9.219352 27 C 7.912535 3.763498 9.721808 1.400290 7.723285 28 C 9.999785 4.411581 12.189342 2.421708 10.038480 29 C 9.060411 4.946477 10.952179 2.422041 8.678652 30 C 10.041798 5.207871 12.127893 2.794155 9.794246 31 C 11.273851 6.619063 13.399599 4.229328 10.874904 32 H 4.832757 4.221058 4.846772 5.693993 5.970479 33 H 3.238879 3.841734 6.110487 4.618093 3.884570 34 H 2.644493 4.519790 5.146228 5.958085 4.136263 35 H 6.343521 4.880740 5.735007 4.918791 6.513618 36 H 6.019830 5.791751 4.337320 6.413445 6.495762 37 H 6.910563 4.656937 5.955571 5.393401 7.551921 38 H 3.704533 5.656325 5.087186 5.589059 3.184291 39 H 4.595402 7.261739 3.369126 7.389947 4.182206 40 H 4.722690 8.516355 2.161401 9.973860 6.027004 41 H 5.583610 9.420755 2.144272 9.812071 5.308403 42 H 1.080324 6.936072 4.875504 8.214244 3.150689 43 H 7.627234 1.079887 9.814689 2.942653 8.520801 44 H 3.135597 8.553204 5.900962 8.606041 1.080413 45 H 9.184818 2.744472 11.344376 2.162216 9.659713 46 H 7.222742 4.025596 8.807584 2.146609 6.914320 47 H 10.899905 5.074691 13.184831 3.404349 11.001018 48 H 9.327820 5.884773 11.093456 3.405004 8.708147 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149487 8.073726 7.527956 8.391101 33 H 5.758146 4.829222 6.832912 6.067877 6.966386 34 H 7.024219 6.363452 8.231560 7.673586 8.518287 35 H 6.212575 4.762620 7.163986 5.943196 7.049095 36 H 7.669867 6.423336 8.738994 7.662040 8.736737 37 H 6.492390 5.654744 7.606863 6.901365 7.786385 38 H 6.948539 5.178372 7.790326 6.254807 7.490028 39 H 8.782988 6.971437 9.664034 8.044329 9.336833 40 H 11.151145 10.207657 12.381905 11.535511 12.559000 41 H 11.193817 9.449402 12.122710 10.524676 11.819561 42 H 9.271605 8.449240 10.384336 9.654716 10.559032 43 H 2.929375 4.299332 4.257791 5.300016 5.282801 44 H 9.813085 8.162705 10.524939 8.998981 10.153834 45 H 1.084255 3.402137 2.131732 3.872936 3.385097 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280807 3.311165 0.000000 34 H 9.882613 2.593376 1.778220 0.000000 35 H 8.298437 3.058451 4.284258 4.731335 0.000000 36 H 10.024450 2.492502 4.744050 4.530420 1.775871 37 H 9.105273 2.474291 4.898214 4.856639 1.774414 38 H 8.657085 4.034873 2.572959 3.479161 3.481823 39 H 10.487246 4.307468 4.508506 4.617104 3.520596 40 H 13.918447 4.511661 6.141411 4.677972 6.461232 41 H 12.964918 5.797730 6.571340 6.157236 5.546245 42 H 11.839315 4.756538 3.631924 2.540548 6.742442 43 H 6.622698 5.156362 4.672043 5.294021 5.938844 44 H 11.139332 6.907509 4.774858 5.187931 7.120439 45 H 4.583611 6.828088 6.012610 7.076994 6.644794 46 H 4.597285 5.590122 4.284320 5.828518 3.961161 47 H 2.675855 8.947502 7.747392 9.089521 8.164026 48 H 2.675816 8.060173 6.518705 8.176665 6.188538 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815873 0.000000 39 H 3.153424 4.692142 2.393191 0.000000 40 H 4.969716 6.178754 6.022911 4.948357 0.000000 41 H 4.520722 6.287310 4.733352 2.493877 4.298097 42 H 6.245873 7.042961 4.521950 5.253645 4.319444 43 H 6.830310 5.623533 6.644809 8.319552 9.356141 44 H 7.183506 8.308043 3.708116 4.556730 6.825969 45 H 7.949688 6.655002 7.500373 9.294675 11.201851 46 H 5.632005 5.100463 4.219869 5.944620 9.440916 47 H 9.706860 8.492760 8.836559 10.724854 13.291617 48 H 7.932537 7.349134 6.310285 8.009612 11.864314 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463957 7.607150 0.000000 44 H 5.538937 4.166622 9.360791 0.000000 45 H 11.637313 9.365308 2.295159 10.335180 0.000000 46 H 8.426307 7.828703 4.766035 7.323644 4.294959 47 H 13.175711 11.237851 4.714509 11.497743 2.454781 48 H 10.460253 10.015684 6.315948 8.905272 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8967515940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8546357653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 815 242. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003551 -0.000002359 2 9 0.000000403 -0.000002275 -0.000000453 3 9 -0.000000312 0.000002030 0.000000494 4 8 -0.000000301 0.000001684 0.000000612 5 7 0.000000463 -0.000000757 0.000003127 6 7 0.000000286 -0.000000328 -0.000001742 7 7 -0.000000173 0.000000599 0.000004277 8 7 0.000000130 -0.000000564 0.000005735 9 7 -0.000000217 0.000001993 -0.000000634 10 6 -0.000000000 0.000000216 0.000000124 11 6 0.000000010 -0.000000318 -0.000001788 12 6 0.000000202 -0.000001315 0.000001552 13 6 -0.000000060 0.000000661 0.000000252 14 6 -0.000000266 0.000001131 -0.000003080 15 6 -0.000000105 -0.000001405 -0.000001699 16 6 0.000000114 -0.000000601 0.000000147 17 6 -0.000000449 0.000002393 0.000000506 18 6 0.000000511 -0.000001586 -0.000001652 19 6 0.000000002 -0.000000155 0.000000024 20 6 -0.000000490 0.000002899 0.000000700 21 6 0.000000308 -0.000001828 0.000004270 22 6 0.000000458 -0.000003153 -0.000002357 23 6 -0.000000315 0.000001603 0.000000335 24 6 -0.000000020 -0.000000798 -0.000001595 25 6 0.000000241 0.000000395 0.000005549 26 6 0.000000114 -0.000001889 -0.000002143 27 6 -0.000000168 0.000000923 -0.000000642 28 6 0.000000226 -0.000001072 -0.000001860 29 6 -0.000000294 0.000001654 -0.000000579 30 6 0.000000039 0.000000659 -0.000001099 31 6 -0.000000576 0.000001249 -0.000000660 32 1 0.000000171 -0.000001374 -0.000002168 33 1 0.000000295 -0.000001520 0.000001607 34 1 0.000000491 -0.000002595 0.000001123 35 1 -0.000000426 0.000002191 -0.000002754 36 1 -0.000000385 0.000001769 -0.000003068 37 1 -0.000000225 0.000000701 -0.000004459 38 1 -0.000000272 0.000001801 0.000001940 39 1 -0.000000580 0.000003403 0.000000814 40 1 0.000000195 -0.000001161 -0.000000175 41 1 -0.000000714 0.000004246 0.000000975 42 1 0.000000572 -0.000002889 0.000003857 43 1 0.000000676 -0.000004389 -0.000002352 44 1 -0.000000170 0.000001669 0.000006626 45 1 0.000000525 -0.000003136 -0.000002681 46 1 -0.000000282 0.000001704 -0.000000471 47 1 0.000000279 -0.000001898 -0.000002193 48 1 -0.000000520 0.000002984 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 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 0.000000349 RMS 0.000000077 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= -2.27D-11 DEPred=-7.15D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00280 0.00311 0.00394 0.00498 0.00606 Eigenvalues --- 0.00642 0.00928 0.01192 0.01475 0.01572 Eigenvalues --- 0.01695 0.01868 0.01943 0.02082 0.02102 Eigenvalues --- 0.02149 0.02161 0.02167 0.02196 0.02208 Eigenvalues --- 0.02213 0.02216 0.02236 0.02248 0.02266 Eigenvalues --- 0.02276 0.02285 0.02303 0.02332 0.02478 Eigenvalues --- 0.02517 0.02633 0.02724 0.03722 0.03883 Eigenvalues --- 0.04984 0.05204 0.05343 0.05613 0.05631 Eigenvalues --- 0.05699 0.06093 0.06564 0.06612 0.06910 Eigenvalues --- 0.07575 0.08434 0.08641 0.09300 0.12391 Eigenvalues --- 0.14577 0.14827 0.15580 0.15868 0.15970 Eigenvalues --- 0.15986 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16028 0.16082 0.16167 0.16394 0.16918 Eigenvalues --- 0.17548 0.19549 0.20413 0.21888 0.22167 Eigenvalues --- 0.22817 0.23174 0.23335 0.23851 0.24090 Eigenvalues --- 0.24219 0.24739 0.24836 0.25042 0.25245 Eigenvalues --- 0.25332 0.25910 0.26126 0.26471 0.27517 Eigenvalues --- 0.28547 0.29086 0.29868 0.30906 0.31966 Eigenvalues --- 0.32630 0.32867 0.34112 0.34516 0.34520 Eigenvalues --- 0.34578 0.34664 0.34844 0.34929 0.35116 Eigenvalues --- 0.35477 0.35493 0.35559 0.35608 0.35651 Eigenvalues --- 0.35740 0.35816 0.36060 0.36089 0.36366 Eigenvalues --- 0.36635 0.40287 0.41715 0.41872 0.42642 Eigenvalues --- 0.43218 0.43556 0.44156 0.45723 0.46143 Eigenvalues --- 0.46655 0.46839 0.47529 0.47781 0.47847 Eigenvalues --- 0.48207 0.49051 0.50198 0.50272 0.52025 Eigenvalues --- 0.52501 0.53590 0.55283 0.56415 0.61483 Eigenvalues --- 0.63821 0.65884 1.28656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.49946727D-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= 2.79657065D-03 Quartic linear search produced a step of -0.23635. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 -0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A5 2.26769 0.00000 -0.00000 0.00000 -0.00000 2.26768 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 -0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 -0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 -0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 -0.00000 0.00000 0.00000 2.18403 A39 2.08222 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-0.00000 1.92095 A58 2.11084 -0.00000 0.00000 -0.00000 0.00000 2.11084 A59 2.25130 -0.00000 -0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 -0.00000 0.00000 2.08395 A62 2.13099 0.00000 -0.00000 0.00000 0.00000 2.13099 A63 2.12089 0.00000 -0.00000 0.00000 -0.00000 2.12089 A64 2.08481 0.00000 -0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10183 0.00000 -0.00000 0.00000 -0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 0.00000 2.07405 A72 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A73 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A77 2.09567 0.00000 -0.00000 0.00000 -0.00000 2.09567 A78 2.08823 -0.00000 -0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 0.00000 2.09734 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D3 -0.00528 0.00000 -0.00000 0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 -0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 -0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 -0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 0.00000 -0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 -0.00000 -0.00000 0.00001 0.00000 3.03747 D9 0.00980 0.00000 0.00000 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-3.13415 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D30 -0.92145 0.00000 0.00000 0.00000 0.00000 -0.92145 D31 1.25030 0.00000 0.00000 0.00000 0.00000 1.25031 D32 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98723 D33 -2.99227 0.00000 0.00000 0.00000 0.00000 -2.99227 D34 -0.82051 0.00000 0.00000 0.00000 0.00000 -0.82051 D35 1.22513 0.00000 0.00000 0.00000 0.00000 1.22513 D36 1.17458 0.00000 0.00000 0.00000 0.00000 1.17459 D37 -2.93685 -0.00000 0.00000 0.00000 0.00000 -2.93684 D38 -0.89120 0.00000 0.00000 0.00000 0.00000 -0.89120 D39 1.23003 -0.00000 0.00000 -0.00000 -0.00000 1.23003 D40 -0.85412 0.00000 0.00000 -0.00000 -0.00000 -0.85412 D41 -2.96133 -0.00000 0.00000 -0.00000 -0.00000 -2.96133 D42 -2.99834 -0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 0.00000 0.00000 -0.00000 -0.00000 1.20069 D44 -0.90652 0.00000 0.00000 -0.00000 -0.00000 -0.90652 D45 -0.88812 -0.00000 0.00000 -0.00000 -0.00000 -0.88812 D46 -2.97227 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0.00000 0.00001 0.00001 -1.22239 D65 -2.17095 0.00000 0.00000 0.00002 0.00002 -2.17093 D66 0.95989 0.00000 0.00000 0.00001 0.00002 0.95991 D67 -0.10481 0.00000 0.00000 0.00002 0.00002 -0.10479 D68 3.02604 0.00000 0.00000 0.00001 0.00001 3.02605 D69 -0.00459 0.00000 -0.00000 0.00000 0.00000 -0.00459 D70 3.13083 -0.00000 -0.00000 0.00000 0.00000 3.13083 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13273 -0.00000 0.00000 -0.00000 -0.00000 -3.13273 D74 0.01629 0.00000 0.00000 -0.00000 -0.00000 0.01629 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 -0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 -0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92627 0.00000 0.00001 -0.00000 0.00001 -2.92626 D90 0.21695 0.00000 0.00001 -0.00000 0.00001 0.21696 D91 0.22997 0.00000 0.00001 -0.00000 0.00001 0.22998 D92 -2.90999 0.00000 0.00001 -0.00000 0.00001 -2.90999 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02398 0.00000 0.00000 -0.00000 0.00000 0.02399 D103 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 0.00000 0.00000 -0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 -0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.211928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700899 2.596245 2 9 0 -3.549674 -1.000736 1.766273 3 9 0 -6.991793 -0.957076 -1.399285 4 8 0 -0.814826 0.236774 -1.265395 5 7 0 -2.119577 2.019193 0.700770 6 7 0 1.555877 -1.052527 0.249818 7 7 0 -1.849187 2.725829 -0.421478 8 7 0 -3.659159 3.572182 0.623362 9 7 0 8.633505 0.989678 -1.670670 10 6 0 -1.514224 -0.222247 -0.134409 11 6 0 -0.878659 -1.580657 0.289011 12 6 0 -1.367554 0.817611 1.004268 13 6 0 -2.998776 -0.433039 -0.467702 14 6 0 -0.818999 -2.561786 -0.886270 15 6 0 0.489606 -1.408122 0.897896 16 6 0 -3.943031 -0.806588 0.487183 17 6 0 -3.470919 -0.247091 -1.766973 18 6 0 2.659173 -0.984101 1.074749 19 6 0 -5.286096 -0.988986 0.207898 20 6 0 -4.810051 -0.419451 -2.100332 21 6 0 -3.204229 2.529798 1.300485 22 6 0 2.417778 -1.300097 2.383186 23 6 0 -5.695331 -0.787498 -1.100851 24 6 0 3.954253 -0.573955 0.498320 25 6 0 -2.799538 3.644632 -0.422023 26 6 0 5.152423 -0.726654 1.207258 27 6 0 3.990777 -0.017031 -0.785935 28 6 0 6.357907 -0.324123 0.655495 29 6 0 5.190852 0.387003 -1.349290 30 6 0 6.380032 0.235813 -0.627370 31 6 0 7.626268 0.652444 -1.204460 32 1 0 -1.530052 -1.997431 1.061943 33 1 0 -0.313457 1.081790 1.108053 34 1 0 -1.735769 0.429444 1.952766 35 1 0 -0.160520 -2.178901 -1.666715 36 1 0 -1.815206 -2.714697 -1.308031 37 1 0 -0.436353 -3.526939 -0.546332 38 1 0 -1.012994 1.183519 -1.365898 39 1 0 -2.758181 0.034113 -2.532325 40 1 0 -5.982968 -1.275837 0.984921 41 1 0 -5.163930 -0.272668 -3.113428 42 1 0 -3.613647 2.120712 2.212694 43 1 0 3.102711 -1.306909 3.218037 44 1 0 -2.867081 4.390571 -1.200679 45 1 0 5.152885 -1.174213 2.194831 46 1 0 3.064535 0.097251 -1.336295 47 1 0 7.280870 -0.447152 1.210449 48 1 0 5.210546 0.819866 -2.342990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599737 4.266361 6.292704 0.000000 5 N 5.073792 3.507198 6.083330 2.957227 0.000000 6 N 2.560109 5.326253 8.705821 3.094899 4.811214 7 N 5.960545 4.643834 6.400492 2.824446 1.353472 8 N 7.159367 4.714850 5.975929 4.773110 2.188169 9 N 9.347973 12.814217 15.748442 9.486942 11.059493 10 C 3.851023 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106917 6.372567 2.392343 3.829927 12 C 3.663083 2.940864 6.368567 2.407124 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855128 14 C 3.920837 4.114541 6.398568 2.824126 5.019518 15 C 1.745011 4.151605 7.839121 3.014474 4.311981 16 C 5.234335 1.352218 3.588365 3.734407 3.369813 17 C 6.251444 3.613587 3.610516 2.746004 3.612745 18 C 2.534319 6.247261 9.963068 4.362967 5.656508 19 C 6.542722 2.333202 2.343813 4.864702 4.395327 20 C 7.400210 4.108172 2.353828 4.133954 4.586045 21 C 5.943041 3.577843 5.813148 4.189384 1.340465 22 C 1.715535 6.006720 10.147156 5.111149 5.868202 23 C 7.497853 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622255 11.115918 5.148989 6.607331 25 C 7.097820 5.189488 6.301251 4.032846 2.089274 26 C 4.705541 8.724340 12.422928 6.530717 7.789620 27 C 4.968967 8.021213 11.039780 4.836127 6.610063 28 C 6.079533 9.992587 13.521732 7.446645 8.795505 29 C 6.287215 9.382396 12.256668 6.008143 7.765897 30 C 6.759386 10.288714 13.447102 7.223092 8.785656 31 C 8.190408 11.681607 14.707693 8.451542 10.023941 32 H 2.775222 2.359736 6.080345 3.304500 4.075690 33 H 3.334315 3.904263 7.419157 2.568789 2.075252 34 H 3.346369 2.317422 6.386272 3.352882 2.059637 35 H 4.388041 4.965868 6.944831 2.534692 5.202584 36 H 4.787512 3.923951 5.467597 3.116690 5.151469 37 H 3.827476 4.628457 7.092639 3.850432 5.928582 38 H 5.212865 4.584344 6.350536 0.972470 2.488773 39 H 6.458631 4.491695 4.493296 2.328693 3.847241 40 H 6.949121 2.570430 2.608405 5.836232 5.085641 41 H 8.353038 5.191088 2.597650 4.752837 5.391551 42 H 5.823248 3.153858 5.825036 4.845588 2.128019 43 H 2.452409 6.815833 11.105902 6.150708 6.683702 44 H 8.043813 6.191521 6.756480 4.633570 3.130130 45 H 4.439173 8.714831 12.667203 7.041138 8.082002 46 H 4.898318 7.387779 10.111643 3.882517 5.892242 47 H 6.780115 10.858918 14.518253 8.493401 9.731960 48 H 7.108275 9.845918 12.367102 6.148685 8.027052 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980263 2.254773 0.000000 9 N 7.612600 10.698669 12.768770 0.000000 10 C 3.203517 2.980900 4.424099 10.334663 0.000000 11 C 2.491471 4.471302 5.864701 10.046304 1.558366 12 C 3.551487 2.430230 3.603360 10.354037 1.549000 13 C 4.652254 3.361865 4.203370 11.780544 1.536038 14 C 3.034567 5.407050 6.926114 10.128080 2.553835 15 C 1.297455 4.929529 6.487762 8.869614 2.547016 16 C 5.509521 4.205689 4.390074 12.886122 2.574283 17 C 5.475843 3.643986 4.509544 12.167825 2.548439 18 C 1.379295 6.027237 7.802870 6.864821 4.411318 19 C 6.842397 5.099834 4.860430 14.184477 3.864205 20 C 6.815353 4.634443 4.967515 13.524032 3.842684 21 C 6.049427 2.199937 1.323639 12.301694 3.533948 22 C 2.314179 6.502400 7.985314 7.766084 4.791731 23 C 7.380689 5.253365 5.111332 14.449864 4.328415 24 C 2.458250 6.739030 8.670072 5.389328 5.516184 25 C 6.440831 1.321879 1.355371 11.803489 4.085034 26 C 3.736044 7.974645 9.821655 4.831790 6.818994 27 C 2.841439 6.462298 8.566802 4.832301 5.547219 28 C 4.873872 8.821478 10.748202 3.509340 7.912318 29 C 4.224030 7.476168 9.610381 3.509752 6.841430 30 C 5.069688 8.600152 10.652748 2.595174 7.922885 31 C 6.470819 9.731199 11.799435 1.160001 9.244387 32 H 3.327965 4.961005 5.978799 10.940196 2.140744 33 H 2.964167 2.720441 4.198893 9.368986 2.164732 34 H 3.991392 3.305040 3.917084 10.998409 2.197745 35 H 2.808529 5.334660 7.110548 9.347448 2.830013 36 H 4.068649 5.512391 6.830468 11.091864 2.771333 37 H 3.274989 6.411614 7.883666 10.194423 3.500354 38 H 3.769554 1.992453 4.082286 9.653258 1.934935 39 H 5.247114 3.539390 4.825770 11.464120 2.713513 40 H 7.577891 5.922789 5.388330 15.027508 4.725740 41 H 7.554827 5.217768 5.568735 13.929977 4.711417 42 H 6.375446 3.227746 2.152861 12.897770 3.925038 43 H 3.356744 7.350533 8.732740 7.730682 5.807880 44 H 7.161971 2.101102 2.150413 12.002102 4.923946 45 H 4.091008 8.431157 10.131629 5.633759 7.126145 46 H 2.472608 5.647210 7.818150 5.649925 4.744644 47 H 5.836509 9.802497 11.669788 3.492126 8.900164 48 H 4.856451 7.560737 9.749162 3.492491 7.154465 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075418 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166833 3.088442 1.393901 3.837534 4.492082 17 C 3.567251 3.638339 1.394849 3.628516 4.912767 18 C 3.672808 4.411991 5.890264 4.293293 2.217677 19 C 4.447713 4.387820 2.448947 4.860644 5.831852 20 C 4.744808 4.797880 2.438521 4.689567 6.168728 21 C 4.829824 2.528380 3.456457 6.032864 5.414214 22 C 3.915454 4.551356 6.182104 4.770527 2.436309 23 C 5.075544 5.073219 2.792477 5.193530 6.529442 24 C 4.941083 5.523955 7.021231 5.352802 3.585983 25 C 5.612396 3.475188 4.082791 6.531284 6.171789 26 C 6.160069 6.703436 8.326689 6.588508 4.722496 27 C 5.226074 5.710794 7.009151 5.442407 4.126575 28 C 7.353983 7.817157 9.424487 7.674122 5.972501 29 C 6.587464 6.981214 8.277662 6.710294 5.511264 30 C 7.538429 7.938880 9.403983 7.727847 6.302862 31 C 8.919136 9.262537 10.705730 9.041850 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110264 33 H 2.842342 1.091642 3.462463 4.184320 2.624641 34 H 2.746493 1.088993 2.863168 4.224695 3.072734 35 H 2.167598 4.191678 3.541380 1.090545 2.755719 36 H 2.171108 4.245505 2.704248 1.092562 3.447522 37 H 2.163665 4.706018 4.018012 1.092473 2.726275 38 H 3.224506 2.424312 2.713549 3.780871 3.754886 39 H 3.755000 3.880103 2.130443 3.634366 4.939087 40 H 5.160540 5.068031 3.424298 5.641063 6.474510 41 H 5.625920 5.705839 3.422496 5.392469 7.024418 42 H 4.988071 2.864140 3.752896 6.272115 5.569386 43 H 4.950297 5.421958 7.181675 5.813764 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021127 45 H 6.338523 6.921050 8.607439 6.861628 4.845918 46 H 4.583206 5.063652 6.148123 4.728090 3.726663 47 H 8.289258 8.742848 10.415735 8.629936 6.866034 48 H 7.054670 7.380755 8.513487 7.064914 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796808 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512657 4.146268 6.839439 4.231992 4.779361 22 C 6.655694 7.280755 1.367527 8.011138 8.550964 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900718 7.769915 1.475711 9.254223 9.142751 25 C 4.684825 4.171948 7.311841 5.296242 4.834838 26 C 9.124263 9.134444 2.510006 10.489529 10.501686 27 C 8.074004 7.529428 2.484058 9.380446 8.907534 28 C 10.313603 10.123246 3.780473 11.671554 11.503345 29 C 9.392822 8.694988 3.763681 10.681040 10.061436 30 C 10.435250 9.928400 4.269682 11.759946 11.305616 31 C 11.783001 11.147787 5.704832 13.092677 12.514535 32 H 2.751530 3.851418 4.310059 3.981735 4.821659 33 H 4.138267 4.472278 3.620158 5.461275 5.724231 34 H 2.923647 4.159917 4.699419 4.202538 5.157465 35 H 4.563979 3.834148 4.110212 5.585839 4.990173 36 H 3.375102 3.006841 5.356554 4.162114 3.855514 37 H 4.556891 4.632058 4.321598 5.525403 5.585753 38 H 3.997443 2.872091 4.913262 5.045395 4.186473 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413937 4.632992 7.091055 4.060359 5.146456 43 H 7.573002 8.317822 2.212377 8.918188 9.575199 44 H 5.569292 4.710969 8.037672 6.064269 5.265057 45 H 9.262121 9.535484 2.740315 10.628007 10.875578 46 H 7.297121 6.558676 2.673345 8.561395 7.928420 47 H 11.252923 11.158228 4.654763 12.618531 12.536045 48 H 9.718189 8.765731 4.630847 10.952555 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888200 0.000000 23 C 4.793376 8.844423 0.000000 24 C 7.843509 2.537864 9.783528 0.000000 25 C 2.091330 7.716212 5.337621 8.016059 0.000000 26 C 8.969214 3.031489 11.090754 1.400543 9.219348 27 C 7.912497 3.763497 9.721805 1.400290 7.723249 28 C 9.999766 4.411581 12.189340 2.421708 10.038469 29 C 9.060368 4.946476 10.952176 2.422041 8.678611 30 C 10.041765 5.207870 12.127891 2.794155 9.794218 31 C 11.273814 6.619062 13.399596 4.229327 10.874871 32 H 4.832760 4.221057 4.846768 5.693994 5.970479 33 H 3.238877 3.841743 6.110488 4.618075 3.884571 34 H 2.644492 4.519793 5.146228 5.958068 4.136262 35 H 6.343523 4.880739 5.735010 4.918799 6.513617 36 H 6.019839 5.791746 4.337325 6.413450 6.495766 37 H 6.910567 4.656926 5.955576 5.393406 7.551922 38 H 3.704534 5.656339 5.087184 5.589058 3.184292 39 H 4.595414 7.261743 3.369126 7.389948 4.182216 40 H 4.722693 8.516353 2.161401 9.973855 6.027000 41 H 5.583625 9.420757 2.144272 9.812072 5.308413 42 H 1.080324 6.936072 4.875518 8.214221 3.150689 43 H 7.627242 1.079887 9.814689 2.942653 8.520817 44 H 3.135597 8.553218 5.900963 8.606029 1.080414 45 H 9.184819 2.744473 11.344376 2.162216 9.659721 46 H 7.222694 4.025595 8.807581 2.146609 6.914272 47 H 10.899892 5.074691 13.184830 3.404348 11.001013 48 H 9.327766 5.884771 11.093453 3.405004 8.708092 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149488 8.073726 7.527956 8.391101 33 H 5.758138 4.829185 6.832898 6.067840 6.966359 34 H 7.024210 6.363424 8.231547 7.673556 8.518264 35 H 6.212576 4.762638 7.163989 5.943215 7.049106 36 H 7.669866 6.423350 8.738996 7.662055 8.736746 37 H 6.492387 5.654763 7.606864 6.901385 7.786396 38 H 6.948543 5.178359 7.790327 6.254791 7.490020 39 H 8.782989 6.971437 9.664036 8.044329 9.336834 40 H 11.151142 10.207650 12.381901 11.535503 12.558994 41 H 11.193818 9.449404 12.122712 10.524678 11.819564 42 H 9.271590 8.449201 10.384314 9.654671 10.558997 43 H 2.929377 4.299330 4.257791 5.300014 5.282800 44 H 9.813084 8.162671 10.524929 8.998941 10.153807 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280778 3.311167 0.000000 34 H 9.882588 2.593377 1.778221 0.000000 35 H 8.298449 3.058451 4.284254 4.731334 0.000000 36 H 10.024460 2.492501 4.744051 4.530423 1.775871 37 H 9.105286 2.474292 4.898211 4.856639 1.774414 38 H 8.657075 4.034873 2.572962 3.479162 3.481820 39 H 10.487246 4.307462 4.508509 4.617105 3.520590 40 H 13.918440 4.511661 6.141410 4.677970 6.461238 41 H 12.964920 5.797723 6.571343 6.157238 5.546243 42 H 11.839276 4.756542 3.631920 2.540547 6.742446 43 H 6.622697 5.156361 4.672057 5.294026 5.938842 44 H 11.139299 6.907509 4.774859 5.187931 7.120438 45 H 4.583610 6.828087 6.012614 7.076995 6.644788 46 H 4.597284 5.590123 4.284272 5.828482 3.961190 47 H 2.675855 8.947501 7.747384 9.089513 8.164026 48 H 2.675816 8.060174 6.518659 8.176629 6.188562 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815871 0.000000 39 H 3.153419 4.692137 2.393192 0.000000 40 H 4.969727 6.178765 6.022908 4.948357 0.000000 41 H 4.520721 6.287308 4.733351 2.493877 4.298097 42 H 6.245885 7.042967 4.521952 5.253658 4.319451 43 H 6.830305 5.623520 6.644826 8.319559 9.356138 44 H 7.183509 8.308043 3.708116 4.556739 6.825964 45 H 7.949680 6.654988 7.500383 9.294677 11.201849 46 H 5.632026 5.100491 4.219846 5.944619 9.440907 47 H 9.706859 8.492756 8.836562 10.724855 13.291613 48 H 7.932557 7.349160 6.310262 8.009611 11.864305 41 42 43 44 45 41 H 0.000000 42 H 6.041459 0.000000 43 H 10.463960 7.607152 0.000000 44 H 5.538946 4.166622 9.360810 0.000000 45 H 11.637313 9.365305 2.295163 10.335191 0.000000 46 H 8.426309 7.828655 4.766032 7.323597 4.294959 47 H 13.175713 11.237835 4.714511 11.497740 2.454781 48 H 10.460256 10.015630 6.315945 8.905217 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969200303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548042134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 3341 2933. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003465 -0.000002254 2 9 0.000000441 -0.000002343 -0.000000326 3 9 -0.000000366 0.000002014 0.000000457 4 8 -0.000000312 0.000001657 0.000000648 5 7 0.000000360 -0.000000760 0.000003740 6 7 -0.000000172 -0.000000651 -0.000001632 7 7 0.000000069 0.000000631 0.000004264 8 7 0.000000307 -0.000000827 0.000005776 9 7 -0.000000446 0.000001844 -0.000000537 10 6 -0.000000067 0.000000156 0.000000122 11 6 0.000000000 -0.000000346 -0.000001745 12 6 0.000000217 -0.000001404 0.000001475 13 6 -0.000000154 0.000000593 0.000000359 14 6 -0.000000285 0.000001203 -0.000003061 15 6 0.000000484 -0.000001215 -0.000002055 16 6 0.000000135 -0.000000534 -0.000000307 17 6 -0.000000400 0.000002410 0.000000615 18 6 0.000000135 -0.000001589 -0.000001918 19 6 0.000000036 -0.000000203 0.000000012 20 6 -0.000000475 0.000002935 0.000000670 21 6 0.000000181 -0.000001835 0.000003921 22 6 0.000000429 -0.000003138 -0.000002005 23 6 -0.000000271 0.000001570 0.000000497 24 6 0.000000136 -0.000000758 -0.000001578 25 6 -0.000000076 0.000000726 0.000005520 26 6 0.000000370 -0.000001820 -0.000002031 27 6 -0.000000185 0.000000984 -0.000000887 28 6 0.000000115 -0.000001051 -0.000001710 29 6 -0.000000346 0.000001520 -0.000000650 30 6 -0.000000245 0.000000530 -0.000000985 31 6 0.000000027 0.000001520 -0.000000933 32 1 0.000000175 -0.000001404 -0.000002168 33 1 0.000000298 -0.000001495 0.000001578 34 1 0.000000536 -0.000002532 0.000001100 35 1 -0.000000434 0.000002168 -0.000002715 36 1 -0.000000384 0.000001784 -0.000003084 37 1 -0.000000243 0.000000703 -0.000004475 38 1 -0.000000227 0.000001812 0.000001915 39 1 -0.000000601 0.000003459 0.000000830 40 1 0.000000212 -0.000001199 -0.000000189 41 1 -0.000000734 0.000004284 0.000000953 42 1 0.000000631 -0.000002862 0.000003731 43 1 0.000000717 -0.000004371 -0.000002297 44 1 -0.000000141 0.000001659 0.000006653 45 1 0.000000494 -0.000003011 -0.000002629 46 1 -0.000000286 0.000001584 -0.000000483 47 1 0.000000275 -0.000001781 -0.000002143 48 1 -0.000000498 0.000002846 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006653 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000693 RMS 0.000000137 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 23 117 DE= 4.77D-11 DEPred=-2.21D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00221 0.00298 0.00469 0.00489 0.00651 Eigenvalues --- 0.00806 0.00919 0.01258 0.01490 0.01529 Eigenvalues --- 0.01694 0.01876 0.01958 0.02061 0.02101 Eigenvalues --- 0.02148 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02217 0.02237 0.02248 0.02262 Eigenvalues --- 0.02276 0.02281 0.02294 0.02332 0.02473 Eigenvalues --- 0.02519 0.02598 0.02703 0.03688 0.03891 Eigenvalues --- 0.04988 0.05239 0.05358 0.05615 0.05626 Eigenvalues --- 0.05708 0.06003 0.06528 0.06624 0.06968 Eigenvalues --- 0.07588 0.08421 0.08520 0.09308 0.12394 Eigenvalues --- 0.14484 0.15275 0.15460 0.15875 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16021 Eigenvalues --- 0.16024 0.16105 0.16198 0.16456 0.16938 Eigenvalues --- 0.17364 0.19302 0.20612 0.21913 0.22132 Eigenvalues --- 0.22818 0.22933 0.23273 0.23897 0.24088 Eigenvalues --- 0.24235 0.24729 0.24835 0.25011 0.25261 Eigenvalues --- 0.25425 0.25888 0.26152 0.26534 0.27307 Eigenvalues --- 0.28543 0.28994 0.29811 0.31216 0.32263 Eigenvalues --- 0.32686 0.33109 0.34157 0.34516 0.34525 Eigenvalues --- 0.34597 0.34663 0.34834 0.34998 0.35082 Eigenvalues --- 0.35490 0.35519 0.35564 0.35636 0.35678 Eigenvalues --- 0.35761 0.35858 0.36059 0.36116 0.36374 Eigenvalues --- 0.36591 0.40452 0.41692 0.42041 0.42585 Eigenvalues --- 0.43042 0.43598 0.44274 0.46008 0.46471 Eigenvalues --- 0.46668 0.46850 0.47551 0.47831 0.47910 Eigenvalues --- 0.48319 0.49111 0.49614 0.50211 0.52265 Eigenvalues --- 0.52545 0.53611 0.55389 0.56448 0.61625 Eigenvalues --- 0.64252 0.65553 1.29325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.80013141D-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: 0.56534 0.43466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 -0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 -0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 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0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 -0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A64 2.08481 -0.00000 0.00000 -0.00000 0.00000 2.08481 A65 2.07749 -0.00000 -0.00000 0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 0.00000 0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.155461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700852 2.596257 2 9 0 -3.549677 -1.000771 1.766262 3 9 0 -6.991784 -0.957079 -1.399310 4 8 0 -0.814820 0.236792 -1.265376 5 7 0 -2.119593 2.019192 0.700791 6 7 0 1.555883 -1.052528 0.249818 7 7 0 -1.849190 2.725843 -0.421445 8 7 0 -3.659201 3.572155 0.623361 9 7 0 8.633518 0.989627 -1.670697 10 6 0 -1.514224 -0.222240 -0.134398 11 6 0 -0.878655 -1.580649 0.289018 12 6 0 -1.367567 0.817612 1.004286 13 6 0 -2.998773 -0.433036 -0.467702 14 6 0 -0.818993 -2.561774 -0.886266 15 6 0 0.489610 -1.408110 0.897901 16 6 0 -3.943030 -0.806606 0.487173 17 6 0 -3.470912 -0.247069 -1.766972 18 6 0 2.659177 -0.984086 1.074751 19 6 0 -5.286092 -0.989006 0.207879 20 6 0 -4.810041 -0.419431 -2.100339 21 6 0 -3.204270 2.529773 1.300484 22 6 0 2.417779 -1.300052 2.383194 23 6 0 -5.695323 -0.787498 -1.100868 24 6 0 3.954259 -0.573954 0.498316 25 6 0 -2.799557 3.644629 -0.422004 26 6 0 5.152428 -0.726643 1.207258 27 6 0 3.990787 -0.017053 -0.785950 28 6 0 6.357913 -0.324124 0.655490 29 6 0 5.190863 0.386967 -1.349311 30 6 0 6.380041 0.235788 -0.627385 31 6 0 7.626280 0.652405 -1.204482 32 1 0 -1.530046 -1.997426 1.061949 33 1 0 -0.313472 1.081796 1.108079 34 1 0 -1.735785 0.429437 1.952781 35 1 0 -0.160510 -2.178889 -1.666707 36 1 0 -1.815199 -2.714681 -1.308031 37 1 0 -0.436350 -3.526929 -0.546330 38 1 0 -1.012986 1.183538 -1.365872 39 1 0 -2.758172 0.034152 -2.532317 40 1 0 -5.982966 -1.275874 0.984894 41 1 0 -5.163917 -0.272632 -3.113434 42 1 0 -3.613701 2.120673 2.212681 43 1 0 3.102709 -1.306847 3.218047 44 1 0 -2.867095 4.390575 -1.200654 45 1 0 5.152887 -1.174183 2.194840 46 1 0 3.064546 0.097219 -1.336314 47 1 0 7.280876 -0.447144 1.210448 48 1 0 5.210560 0.819810 -2.343020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599717 4.266360 6.292705 0.000000 5 N 5.073763 3.507213 6.083326 2.957228 0.000000 6 N 2.560109 5.326258 8.705822 3.094898 4.811234 7 N 5.960511 4.643853 6.400500 2.824450 1.353472 8 N 7.159342 4.714856 5.975890 4.773100 2.188169 9 N 9.347973 12.814234 15.748440 9.486946 11.059537 10 C 3.851009 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106906 6.372569 2.392343 3.829927 12 C 3.663056 2.940871 6.368564 2.407124 1.449637 13 C 5.014880 2.369897 4.133600 2.419629 2.855128 14 C 3.920850 4.114519 6.398563 2.824130 5.019518 15 C 1.745011 4.151604 7.839124 3.014467 4.311983 16 C 5.234332 1.352218 3.588364 3.734407 3.369820 17 C 6.251441 3.613587 3.610516 2.746005 3.612736 18 C 2.534319 6.247266 9.963069 4.362957 5.656516 19 C 6.542723 2.333202 2.343813 4.864703 4.395331 20 C 7.400211 4.108172 2.353828 4.133955 4.586036 21 C 5.943020 3.577848 5.813113 4.189375 1.340465 22 C 1.715535 6.006721 10.147159 5.111130 5.868186 23 C 7.497856 3.587439 1.341132 4.989543 4.889717 24 C 3.981576 7.622265 11.115918 5.148984 6.607351 25 C 7.097789 5.189502 6.301239 4.032842 2.089274 26 C 4.705541 8.724348 12.422929 6.530710 7.789634 27 C 4.968968 8.021227 11.039778 4.836129 6.610101 28 C 6.079533 9.992597 13.521732 7.446641 8.795527 29 C 6.287215 9.382412 12.256665 6.008147 7.765942 30 C 6.759386 10.288728 13.447100 7.223093 8.785691 31 C 8.190408 11.681623 14.707691 8.451545 10.023982 32 H 2.775226 2.359721 6.080353 3.304500 4.075687 33 H 3.334280 3.904268 7.419155 2.568788 2.075252 34 H 3.346347 2.317431 6.386271 3.352882 2.059637 35 H 4.388048 4.965852 6.944827 2.534700 5.202590 36 H 4.787526 3.923924 5.467589 3.116692 5.151464 37 H 3.827502 4.628429 7.092631 3.850437 5.928582 38 H 5.212836 4.584350 6.350541 0.972470 2.488774 39 H 6.458627 4.491694 4.493296 2.328694 3.847227 40 H 6.949124 2.570431 2.608404 5.836232 5.085649 41 H 8.353040 5.191088 2.597651 4.752838 5.391538 42 H 5.823233 3.153855 5.824987 4.845577 2.128019 43 H 2.452409 6.815835 11.105904 6.150686 6.683678 44 H 8.043780 6.191536 6.756473 4.633566 3.130130 45 H 4.439174 8.714836 12.667205 7.041127 8.082004 46 H 4.898319 7.387794 10.111641 3.882525 5.892290 47 H 6.780115 10.858927 14.518253 8.493395 9.731977 48 H 7.108275 9.845936 12.367098 6.148694 8.027107 6 7 8 9 10 6 N 0.000000 7 N 5.130420 0.000000 8 N 6.980282 2.254774 0.000000 9 N 7.612600 10.698703 12.768833 0.000000 10 C 3.203523 2.980904 4.424088 10.334675 0.000000 11 C 2.491470 4.471306 5.864693 10.046304 1.558367 12 C 3.551508 2.430230 3.603360 10.354073 1.549000 13 C 4.652258 3.361874 4.203349 11.780550 1.536038 14 C 3.034558 5.407057 6.926099 10.128067 2.553835 15 C 1.297455 4.929526 6.487762 8.869615 2.547015 16 C 5.509524 4.205704 4.390063 12.886132 2.574282 17 C 5.475845 3.643986 4.509504 12.167822 2.548439 18 C 1.379295 6.027234 7.802884 6.864821 4.411318 19 C 6.842399 5.099848 4.860411 14.184484 3.864204 20 C 6.815354 4.634444 4.967468 13.524028 3.842684 21 C 6.049449 2.199937 1.323639 12.301755 3.533937 22 C 2.314179 6.502373 7.985306 7.766085 4.791722 23 C 7.380691 5.253373 5.111296 14.449864 4.328415 24 C 2.458250 6.739039 8.670101 5.389328 5.516189 25 C 6.440846 1.321879 1.355371 11.803536 4.085030 26 C 3.736044 7.974646 9.821680 4.831790 6.818996 27 C 2.841440 6.462328 8.566849 4.832301 5.547231 28 C 4.873872 8.821487 10.748238 3.509340 7.912323 29 C 4.224031 7.476205 9.610437 3.509752 6.841443 30 C 5.069689 8.600177 10.652798 2.595174 7.922894 31 C 6.470819 9.731229 11.799493 1.160001 9.244398 32 H 3.327965 4.961006 5.978788 10.940195 2.140744 33 H 2.964193 2.720435 4.198898 9.369030 2.164732 34 H 3.991414 3.305040 3.917086 10.998448 2.197746 35 H 2.808516 5.334671 7.110539 9.347429 2.830016 36 H 4.068641 5.512394 6.830442 11.091848 2.771329 37 H 3.274982 6.411620 7.883651 10.194410 3.500353 38 H 3.769554 1.992457 4.082278 9.653267 1.934936 39 H 5.247115 3.539383 4.825726 11.464114 2.713514 40 H 7.577894 5.922806 5.388319 15.027517 4.725740 41 H 7.554828 5.217765 5.568680 13.929967 4.711417 42 H 6.375471 3.227746 2.152861 12.897839 3.925025 43 H 3.356744 7.350497 8.732725 7.730682 5.807868 44 H 7.161982 2.101102 2.150413 12.002145 4.923944 45 H 4.091008 8.431147 10.131642 5.633759 7.126143 46 H 2.472609 5.647252 7.818202 5.649925 4.744659 47 H 5.836509 9.802501 11.669821 3.492126 8.900167 48 H 4.856451 7.560786 9.749230 3.492491 7.154481 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075413 0.000000 15 C 1.507534 2.900735 3.870977 2.495323 0.000000 16 C 3.166828 3.088446 1.393901 3.837520 4.492082 17 C 3.567258 3.638335 1.394849 3.628523 4.912769 18 C 3.672808 4.412001 5.890265 4.293291 2.217677 19 C 4.447711 4.387821 2.448947 4.860631 5.831854 20 C 4.744814 4.797875 2.438521 4.689572 6.168731 21 C 4.829815 2.528380 3.456435 6.032849 5.414217 22 C 3.915454 4.551344 6.182100 4.770534 2.436309 23 C 5.075546 5.073217 2.792477 5.193526 6.529444 24 C 4.941083 5.523975 7.021233 5.352796 3.585984 25 C 5.612393 3.475187 4.082785 6.531280 6.171786 26 C 6.160069 6.703451 8.326690 6.588506 4.722496 27 C 5.226074 5.710829 7.009156 5.442393 4.126576 28 C 7.353983 7.817178 9.424489 7.674117 5.972501 29 C 6.587464 6.981253 8.277668 6.710279 5.511265 30 C 7.538429 7.938911 9.403988 7.727837 6.302863 31 C 8.919136 9.262572 10.705736 9.041838 7.719960 32 H 1.093361 2.820313 2.635205 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184324 2.624642 34 H 2.746494 1.088993 2.863169 4.224694 3.072741 35 H 2.167598 4.191684 3.541378 1.090545 2.755716 36 H 2.171107 4.245501 2.704238 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726280 38 H 3.224505 2.424310 2.713553 3.780875 3.754877 39 H 3.755009 3.880097 2.130443 3.634381 4.939089 40 H 5.160536 5.068034 3.424298 5.641046 6.474512 41 H 5.625928 5.705833 3.422496 5.392478 7.024421 42 H 4.988060 2.864140 3.752868 6.272095 5.569391 43 H 4.950297 5.421940 7.181669 5.813774 3.495943 44 H 6.467499 4.458297 4.880757 7.254566 7.021122 45 H 6.338523 6.921054 8.607438 6.861630 4.845918 46 H 4.583206 5.063695 6.148130 4.728072 3.726664 47 H 8.289258 8.742864 10.415737 8.629933 6.866034 48 H 7.054670 7.380801 8.513495 7.064895 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796806 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512643 4.146232 6.839457 4.231971 4.779320 22 C 6.655694 7.280751 1.367527 8.011140 8.550962 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900723 7.769913 1.475711 9.254227 9.142749 25 C 4.684829 4.171927 7.311844 5.296243 4.834816 26 C 9.124268 9.134442 2.510007 10.489532 10.501684 27 C 8.074012 7.529426 2.484058 9.380452 8.907531 28 C 10.313609 10.123244 3.780473 11.671559 11.503343 29 C 9.392832 8.694987 3.763681 10.681046 10.061432 30 C 10.435258 9.928398 4.269683 11.759952 11.305612 31 C 11.783010 11.147785 5.704832 13.092683 12.514531 32 H 2.751529 3.851429 4.310060 3.981737 4.821671 33 H 4.138269 4.472274 3.620169 5.461276 5.724227 34 H 2.923651 4.159914 4.699434 4.202540 5.157462 35 H 4.563969 3.834155 4.110204 5.585830 4.990178 36 H 3.375081 3.006845 5.356552 4.162096 3.855517 37 H 4.556873 4.632063 4.321602 5.525385 5.585756 38 H 3.997449 2.872093 4.913249 5.045401 4.186476 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647535 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413912 4.632951 7.091079 4.060324 5.146407 43 H 7.573001 8.317815 2.212377 8.918190 9.575195 44 H 5.569299 4.710951 8.037670 6.064274 5.265039 45 H 9.262124 9.535481 2.740315 10.628010 10.875576 46 H 7.297131 6.558675 2.673346 8.561401 7.928417 47 H 11.252928 11.158226 4.654763 12.618536 12.536042 48 H 9.718201 8.765730 4.630848 10.952562 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793342 8.844423 0.000000 24 C 7.843541 2.537864 9.783529 0.000000 25 C 2.091330 7.716191 5.337610 8.016076 0.000000 26 C 8.969243 3.031489 11.090755 1.400543 9.219358 27 C 7.912545 3.763497 9.721805 1.400290 7.723286 28 C 9.999804 4.411582 12.189341 2.421708 10.038489 29 C 9.060424 4.946476 10.952176 2.422041 8.678656 30 C 10.041816 5.207870 12.127891 2.794155 9.794254 31 C 11.273871 6.619062 13.399596 4.229327 10.874913 32 H 4.832748 4.221059 4.846776 5.693994 5.970474 33 H 3.238884 3.841725 6.110486 4.618100 3.884570 34 H 2.644493 4.519788 5.146226 5.958093 4.136263 35 H 6.343516 4.880740 5.735007 4.918787 6.513618 36 H 6.019814 5.791754 4.337317 6.413443 6.495755 37 H 6.910553 4.656945 5.955568 5.393403 7.551917 38 H 3.704527 5.656312 5.087189 5.589052 3.184288 39 H 4.595377 7.261736 3.369126 7.389943 4.182186 40 H 4.722679 8.516357 2.161401 9.973861 6.027007 41 H 5.583580 9.420755 2.144272 9.812068 5.308383 42 H 1.080324 6.936078 4.875472 8.214261 3.150689 43 H 7.627233 1.079887 9.814689 2.942653 8.520788 44 H 3.135597 8.553192 5.900956 8.606040 1.080414 45 H 9.184837 2.744474 11.344377 2.162216 9.659720 46 H 7.222747 4.025594 8.807580 2.146609 6.914317 47 H 10.899927 5.074692 13.184831 3.404349 11.001028 48 H 9.327832 5.884771 11.093452 3.405004 8.708150 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803783 6.149488 8.073726 7.527957 8.391101 33 H 5.758155 4.829230 6.832922 6.067888 6.966397 34 H 7.024230 6.363460 8.231572 7.673596 8.518298 35 H 6.212568 4.762618 7.163979 5.943194 7.049089 36 H 7.669863 6.423335 8.738989 7.662038 8.736733 37 H 6.492389 5.654749 7.606862 6.901369 7.786386 38 H 6.948533 5.178366 7.790321 6.254802 7.490023 39 H 8.782984 6.971432 9.664030 8.044324 9.336828 40 H 11.151148 10.207657 12.381908 11.535511 12.559002 41 H 11.193814 9.449397 12.122706 10.524670 11.819556 42 H 9.271628 8.449254 10.384361 9.654733 10.559055 43 H 2.929377 4.299330 4.257792 5.300014 5.282800 44 H 9.813088 8.162702 10.524944 8.998982 10.153838 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280820 3.311162 0.000000 34 H 9.882625 2.593372 1.778220 0.000000 35 H 8.298432 3.058451 4.284262 4.731337 0.000000 36 H 10.024445 2.492503 4.744050 4.530417 1.775871 37 H 9.105273 2.474290 4.898216 4.856637 1.774414 38 H 8.657082 4.034873 2.572957 3.479161 3.481829 39 H 10.487241 4.307476 4.508503 4.617101 3.520607 40 H 13.918448 4.511660 6.141413 4.677974 6.461225 41 H 12.964911 5.797737 6.571337 6.157233 5.546253 42 H 11.839340 4.756526 3.631930 2.540549 6.742434 43 H 6.622697 5.156363 4.672031 5.294017 5.938845 44 H 11.139337 6.907506 4.774857 5.187931 7.120440 45 H 4.583610 6.828087 6.012618 7.077005 6.644785 46 H 4.597284 5.590124 4.284327 5.828524 3.961163 47 H 2.675855 8.947501 7.747403 9.089534 8.164017 48 H 2.675816 8.060174 6.518716 8.176675 6.188537 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980326 4.815876 0.000000 39 H 3.153435 4.692153 2.393189 0.000000 40 H 4.969704 6.178741 6.022915 4.948357 0.000000 41 H 4.520730 6.287318 4.733353 2.493877 4.298097 42 H 6.245852 7.042947 4.521944 5.253618 4.319422 43 H 6.830314 5.623543 6.644793 8.319548 9.356144 44 H 7.183501 8.308041 3.708113 4.556711 6.825974 45 H 7.949683 6.654998 7.500367 9.294672 11.201854 46 H 5.632006 5.100471 4.219862 5.944615 9.440915 47 H 9.706855 8.492757 8.836554 10.724850 13.291620 48 H 7.932535 7.349138 6.310281 8.009606 11.864314 41 42 43 44 45 41 H 0.000000 42 H 6.041406 0.000000 43 H 10.463955 7.607155 0.000000 44 H 5.538919 4.166622 9.360775 0.000000 45 H 11.637311 9.365332 2.295165 10.335184 0.000000 46 H 8.426301 7.828710 4.766032 7.323638 4.294959 47 H 13.175708 11.237880 4.714512 11.497749 2.454781 48 H 10.460246 10.015699 6.315945 8.905272 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833805 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972858909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551700153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3340 2932. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000003532 -0.000002267 2 9 0.000000402 -0.000002281 -0.000000314 3 9 -0.000000382 0.000002023 0.000000451 4 8 -0.000000335 0.000001679 0.000000654 5 7 0.000000055 -0.000000886 0.000003185 6 7 -0.000000119 -0.000000417 -0.000001627 7 7 -0.000000150 0.000000499 0.000004183 8 7 0.000000357 -0.000000693 0.000005744 9 7 -0.000000433 0.000001910 -0.000000528 10 6 -0.000000004 0.000000171 0.000000183 11 6 0.000000014 -0.000000364 -0.000001825 12 6 0.000000351 -0.000001386 0.000001504 13 6 -0.000000080 0.000000678 0.000000411 14 6 -0.000000266 0.000001212 -0.000003042 15 6 0.000000278 -0.000001159 -0.000002012 16 6 0.000000224 -0.000000516 -0.000000128 17 6 -0.000000466 0.000002434 0.000000522 18 6 0.000000336 -0.000001490 -0.000001720 19 6 -0.000000166 -0.000000155 -0.000000118 20 6 -0.000000456 0.000002893 0.000000665 21 6 0.000000470 -0.000001691 0.000004329 22 6 0.000000515 -0.000003343 -0.000002220 23 6 -0.000000189 0.000001569 0.000000573 24 6 0.000000087 -0.000000819 -0.000001593 25 6 0.000000091 0.000000630 0.000005524 26 6 0.000000205 -0.000001783 -0.000002091 27 6 -0.000000184 0.000000857 -0.000000726 28 6 0.000000138 -0.000001063 -0.000001869 29 6 -0.000000273 0.000001629 -0.000000594 30 6 -0.000000179 0.000000572 -0.000000952 31 6 -0.000000080 0.000001425 -0.000000918 32 1 0.000000174 -0.000001434 -0.000002153 33 1 0.000000305 -0.000001477 0.000001650 34 1 0.000000446 -0.000002598 0.000001116 35 1 -0.000000447 0.000002185 -0.000002751 36 1 -0.000000380 0.000001738 -0.000003079 37 1 -0.000000197 0.000000698 -0.000004486 38 1 -0.000000256 0.000001813 0.000001929 39 1 -0.000000591 0.000003393 0.000000787 40 1 0.000000239 -0.000001157 -0.000000167 41 1 -0.000000705 0.000004240 0.000000975 42 1 0.000000569 -0.000002897 0.000003776 43 1 0.000000723 -0.000004409 -0.000002337 44 1 -0.000000173 0.000001657 0.000006629 45 1 0.000000487 -0.000003108 -0.000002616 46 1 -0.000000327 0.000001663 -0.000000492 47 1 0.000000279 -0.000001852 -0.000002171 48 1 -0.000000513 0.000002941 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006629 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000042 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -3.73D-11 DEPred=-7.16D-11 R= 5.21D-01 Trust test= 5.21D-01 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00221 0.00298 0.00469 0.00489 0.00651 Eigenvalues --- 0.00806 0.00919 0.01258 0.01490 0.01529 Eigenvalues --- 0.01694 0.01876 0.01958 0.02061 0.02101 Eigenvalues --- 0.02148 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02217 0.02237 0.02248 0.02262 Eigenvalues --- 0.02276 0.02281 0.02294 0.02332 0.02473 Eigenvalues --- 0.02519 0.02598 0.02703 0.03688 0.03891 Eigenvalues --- 0.04988 0.05239 0.05358 0.05615 0.05626 Eigenvalues --- 0.05708 0.06003 0.06528 0.06624 0.06968 Eigenvalues --- 0.07588 0.08421 0.08520 0.09308 0.12394 Eigenvalues --- 0.14484 0.15275 0.15460 0.15875 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16021 Eigenvalues --- 0.16024 0.16105 0.16198 0.16456 0.16938 Eigenvalues --- 0.17364 0.19302 0.20612 0.21913 0.22132 Eigenvalues --- 0.22818 0.22933 0.23273 0.23897 0.24088 Eigenvalues --- 0.24235 0.24729 0.24835 0.25011 0.25261 Eigenvalues --- 0.25425 0.25888 0.26152 0.26534 0.27307 Eigenvalues --- 0.28543 0.28994 0.29811 0.31216 0.32263 Eigenvalues --- 0.32686 0.33109 0.34157 0.34516 0.34525 Eigenvalues --- 0.34597 0.34663 0.34834 0.34998 0.35082 Eigenvalues --- 0.35490 0.35519 0.35564 0.35636 0.35678 Eigenvalues --- 0.35761 0.35858 0.36059 0.36116 0.36374 Eigenvalues --- 0.36591 0.40452 0.41692 0.42041 0.42585 Eigenvalues --- 0.43042 0.43598 0.44274 0.46008 0.46471 Eigenvalues --- 0.46668 0.46850 0.47551 0.47831 0.47910 Eigenvalues --- 0.48319 0.49111 0.49614 0.50211 0.52265 Eigenvalues --- 0.52545 0.53611 0.55389 0.56448 0.61625 Eigenvalues --- 0.64252 0.65553 1.29325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.58122132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20705787D-03 Quartic linear search produced a step of -0.22392. Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 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0.00000 0.00000 -3.13983 D119 3.13382 0.00000 -0.00000 0.00000 0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 0.00000 0.00000 -0.00492 D121 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.749892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700867 2.596250 2 9 0 -3.549678 -1.000762 1.766263 3 9 0 -6.991786 -0.957086 -1.399308 4 8 0 -0.814824 0.236792 -1.265381 5 7 0 -2.119591 2.019192 0.700791 6 7 0 1.555881 -1.052527 0.249815 7 7 0 -1.849195 2.725840 -0.421449 8 7 0 -3.659182 3.572173 0.623382 9 7 0 8.633517 0.989633 -1.670691 10 6 0 -1.514226 -0.222240 -0.134402 11 6 0 -0.878657 -1.580650 0.289011 12 6 0 -1.367565 0.817610 1.004283 13 6 0 -2.998775 -0.433036 -0.467703 14 6 0 -0.818993 -2.561773 -0.886275 15 6 0 0.489608 -1.408113 0.897896 16 6 0 -3.943031 -0.806602 0.487173 17 6 0 -3.470915 -0.247076 -1.766975 18 6 0 2.659175 -0.984090 1.074749 19 6 0 -5.286094 -0.989004 0.207881 20 6 0 -4.810044 -0.419440 -2.100340 21 6 0 -3.204253 2.529785 1.300498 22 6 0 2.417776 -1.300066 2.383189 23 6 0 -5.695326 -0.787503 -1.100867 24 6 0 3.954257 -0.573954 0.498316 25 6 0 -2.799551 3.644637 -0.421995 26 6 0 5.152423 -0.726623 1.207268 27 6 0 3.990788 -0.017070 -0.785956 28 6 0 6.357908 -0.324104 0.655501 29 6 0 5.190864 0.386952 -1.349316 30 6 0 6.380040 0.235791 -0.627382 31 6 0 7.626278 0.652410 -1.204478 32 1 0 -1.530049 -1.997429 1.061941 33 1 0 -0.313469 1.081793 1.108073 34 1 0 -1.735781 0.429435 1.952778 35 1 0 -0.160514 -2.178884 -1.666716 36 1 0 -1.815200 -2.714682 -1.308038 37 1 0 -0.436347 -3.526927 -0.546341 38 1 0 -1.012992 1.183537 -1.365877 39 1 0 -2.758175 0.034141 -2.532321 40 1 0 -5.982967 -1.275868 0.984898 41 1 0 -5.163919 -0.272646 -3.113436 42 1 0 -3.613676 2.120688 2.212700 43 1 0 3.102706 -1.306867 3.218043 44 1 0 -2.867091 4.390584 -1.200645 45 1 0 5.152881 -1.174149 2.194856 46 1 0 3.064549 0.097188 -1.336327 47 1 0 7.280869 -0.447108 1.210466 48 1 0 5.210563 0.819782 -2.343030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599723 4.266360 6.292705 0.000000 5 N 5.073769 3.507207 6.083332 2.957228 0.000000 6 N 2.560109 5.326258 8.705822 3.094900 4.811230 7 N 5.960520 4.643844 6.400500 2.824448 1.353472 8 N 7.159345 4.714859 5.975927 4.773108 2.188169 9 N 9.347974 12.814232 15.748442 9.486948 11.059531 10 C 3.851012 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106912 6.372566 2.392343 3.829928 12 C 3.663062 2.940869 6.368567 2.407124 1.449637 13 C 5.014880 2.369897 4.133600 2.419628 2.855130 14 C 3.920848 4.114529 6.398562 2.824128 5.019518 15 C 1.745011 4.151606 7.839122 3.014469 4.311982 16 C 5.234332 1.352219 3.588365 3.734407 3.369818 17 C 6.251440 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247265 9.963068 4.362961 5.656514 19 C 6.542721 2.333202 2.343813 4.864703 4.395332 20 C 7.400208 4.108172 2.353828 4.133954 4.586044 21 C 5.943021 3.577850 5.813142 4.189382 1.340465 22 C 1.715535 6.006721 10.147156 5.111135 5.868188 23 C 7.497853 3.587439 1.341132 4.989543 4.889723 24 C 3.981576 7.622263 11.115918 5.148988 6.607347 25 C 7.097796 5.189498 6.301256 4.032846 2.089274 26 C 4.705541 8.724344 12.422928 6.530712 7.789621 27 C 4.968969 8.021228 11.039780 4.836135 6.610106 28 C 6.079533 9.992594 13.521732 7.446642 8.795514 29 C 6.287216 9.382412 12.256668 6.008152 7.765945 30 C 6.759387 10.288726 13.447102 7.223095 8.785686 31 C 8.190409 11.681621 14.707693 8.451547 10.023976 32 H 2.775225 2.359728 6.080348 3.304500 4.075688 33 H 3.334288 3.904266 7.419157 2.568788 2.075252 34 H 3.346350 2.317428 6.386274 3.352882 2.059637 35 H 4.388048 4.965859 6.944824 2.534695 5.202587 36 H 4.787522 3.923935 5.467588 3.116692 5.151467 37 H 3.827496 4.628442 7.092631 3.850434 5.928582 38 H 5.212844 4.584347 6.350541 0.972470 2.488774 39 H 6.458626 4.491695 4.493296 2.328694 3.847236 40 H 6.949122 2.570430 2.608405 5.836232 5.085648 41 H 8.353037 5.191087 2.597651 4.752838 5.391548 42 H 5.823231 3.153863 5.825025 4.845584 2.128019 43 H 2.452408 6.815833 11.105901 6.150693 6.683682 44 H 8.043787 6.191532 6.756489 4.633571 3.130130 45 H 4.439173 8.714831 12.667204 7.041129 8.081986 46 H 4.898320 7.387798 10.111644 3.882533 5.892304 47 H 6.780115 10.858922 14.518253 8.493396 9.731959 48 H 7.108276 9.845938 12.367101 6.148699 8.027116 6 7 8 9 10 6 N 0.000000 7 N 5.130419 0.000000 8 N 6.980278 2.254773 0.000000 9 N 7.612600 10.698704 12.768818 0.000000 10 C 3.203523 2.980902 4.424098 10.334674 0.000000 11 C 2.491470 4.471304 5.864700 10.046304 1.558366 12 C 3.551503 2.430230 3.603360 10.354067 1.549000 13 C 4.652257 3.361871 4.203368 11.780551 1.536038 14 C 3.034560 5.407054 6.926111 10.128067 2.553835 15 C 1.297454 4.929527 6.487763 8.869615 2.547015 16 C 5.509524 4.205697 4.390078 12.886132 2.574282 17 C 5.475844 3.643988 4.509535 12.167825 2.548439 18 C 1.379296 6.027237 7.802877 6.864822 4.411319 19 C 6.842399 5.099843 4.860434 14.184484 3.864205 20 C 6.815353 4.634446 4.967506 13.524031 3.842684 21 C 6.049444 2.199937 1.323639 12.301740 3.533945 22 C 2.314179 6.502381 7.985302 7.766086 4.791724 23 C 7.380690 5.253372 5.111329 14.449866 4.328415 24 C 2.458250 6.739041 8.670090 5.389329 5.516189 25 C 6.440844 1.321879 1.355371 11.803530 4.085035 26 C 3.736046 7.974639 9.821657 4.831790 6.818994 27 C 2.841437 6.462338 8.566851 4.832302 5.547233 28 C 4.873874 8.821480 10.748214 3.509340 7.912321 29 C 4.224029 7.476213 9.610436 3.509752 6.841444 30 C 5.069689 8.600177 10.652784 2.595174 7.922894 31 C 6.470819 9.731230 11.799478 1.160001 9.244397 32 H 3.327965 4.961006 5.978797 10.940195 2.140744 33 H 2.964187 2.720437 4.198894 9.369022 2.164732 34 H 3.991408 3.305040 3.917085 10.998440 2.197746 35 H 2.808520 5.334665 7.110547 9.347432 2.830014 36 H 4.068643 5.512393 6.830461 11.091850 2.771331 37 H 3.274980 6.411617 7.883662 10.194405 3.500353 38 H 3.769556 1.992456 4.082285 9.653270 1.934936 39 H 5.247115 3.539388 4.825758 11.464118 2.713514 40 H 7.577893 5.922800 5.388337 15.027516 4.725740 41 H 7.554826 5.217769 5.568723 13.929971 4.711417 42 H 6.375464 3.227746 2.152861 12.897819 3.925034 43 H 3.356744 7.350507 8.732721 7.730686 5.807871 44 H 7.161981 2.101102 2.150413 12.002141 4.923948 45 H 4.091012 8.431134 10.131611 5.633758 7.126141 46 H 2.472604 5.647273 7.818218 5.649925 4.744664 47 H 5.836511 9.802489 11.669789 3.492126 8.900164 48 H 4.856448 7.560801 9.749238 3.492492 7.154484 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837525 4.492082 17 C 3.567254 3.638338 1.394849 3.628517 4.912767 18 C 3.672808 4.411998 5.890265 4.293292 2.217677 19 C 4.447711 4.387822 2.448947 4.860634 5.831853 20 C 4.744810 4.797879 2.438521 4.689566 6.168728 21 C 4.829822 2.528380 3.456452 6.032859 5.414216 22 C 3.915454 4.551345 6.182100 4.770532 2.436309 23 C 5.075544 5.073219 2.792477 5.193525 6.529442 24 C 4.941083 5.523970 7.021233 5.352797 3.585983 25 C 5.612396 3.475188 4.082793 6.531285 6.171788 26 C 6.160071 6.703440 8.326689 6.588513 4.722497 27 C 5.226072 5.710831 7.009158 5.442386 4.126574 28 C 7.353985 7.817167 9.424488 7.674122 5.972502 29 C 6.587462 6.981253 8.277670 6.710274 5.511264 30 C 7.538429 7.938905 9.403988 7.727837 6.302862 31 C 8.919136 9.262566 10.705736 9.041838 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746494 1.088993 2.863169 4.224694 3.072738 35 H 2.167598 4.191681 3.541377 1.090545 2.755718 36 H 2.171107 4.245503 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726277 38 H 3.224505 2.424311 2.713552 3.780873 3.754880 39 H 3.755004 3.880101 2.130443 3.634372 4.939087 40 H 5.160537 5.068034 3.424298 5.641052 6.474511 41 H 5.625922 5.705837 3.422496 5.392470 7.024418 42 H 4.988068 2.864140 3.752888 6.272108 5.569389 43 H 4.950296 5.421943 7.181670 5.813771 3.495943 44 H 6.467502 4.458298 4.880763 7.254570 7.021125 45 H 6.338527 6.921039 8.607436 6.861643 4.845921 46 H 4.583202 5.063704 6.148134 4.728057 3.726661 47 H 8.289261 8.742850 10.415735 8.629942 6.866036 48 H 7.054666 7.380805 8.513498 7.064885 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796807 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512658 4.146258 6.839449 4.231991 4.779351 22 C 6.655694 7.280751 1.367527 8.011139 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769914 1.475711 9.254227 9.142750 25 C 4.684833 4.171946 7.311843 5.296251 4.834837 26 C 9.124265 9.134442 2.510007 10.489531 10.501685 27 C 8.074014 7.529429 2.484058 9.380453 8.907533 28 C 10.313607 10.123245 3.780473 11.671557 11.503344 29 C 9.392833 8.694990 3.763681 10.681047 10.061435 30 C 10.435258 9.928400 4.269683 11.759952 11.305614 31 C 11.783009 11.147787 5.704833 13.092683 12.514533 32 H 2.751529 3.851423 4.310060 3.981736 4.821664 33 H 4.138269 4.472276 3.620165 5.461277 5.724229 34 H 2.923651 4.159917 4.699429 4.202541 5.157465 35 H 4.563972 3.834148 4.110208 5.585831 4.990171 36 H 3.375088 3.006841 5.356552 4.162101 3.855512 37 H 4.556880 4.632059 4.321598 5.525392 5.585751 38 H 3.997447 2.872093 4.913255 5.045400 4.186476 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413934 4.632980 7.091068 4.060353 5.146442 43 H 7.573000 8.317815 2.212378 8.918188 9.575194 44 H 5.569301 4.710968 8.037671 6.064279 5.265059 45 H 9.262121 9.535482 2.740316 10.628007 10.875577 46 H 7.297135 6.558679 2.673346 8.561404 7.928420 47 H 11.252925 11.158226 4.654763 12.618533 12.536043 48 H 9.718203 8.765734 4.630847 10.952565 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793370 8.844422 0.000000 24 C 7.843529 2.537865 9.783529 0.000000 25 C 2.091330 7.716194 5.337625 8.016072 0.000000 26 C 8.969220 3.031488 11.090755 1.400543 9.219344 27 C 7.912545 3.763499 9.721807 1.400290 7.723294 28 C 9.999781 4.411581 12.189340 2.421708 10.038474 29 C 9.060421 4.946478 10.952178 2.422041 8.678662 30 C 10.041802 5.207872 12.127892 2.794155 9.794248 31 C 11.273856 6.619064 13.399597 4.229328 10.874907 32 H 4.832757 4.221058 4.846772 5.693994 5.970479 33 H 3.238879 3.841728 6.110488 4.618094 3.884569 34 H 2.644493 4.519786 5.146229 5.958086 4.136263 35 H 6.343522 4.880742 5.735004 4.918791 6.513620 36 H 6.019831 5.791752 4.337317 6.413444 6.495765 37 H 6.910563 4.656939 5.955569 5.393400 7.551922 38 H 3.704533 5.656320 5.087188 5.589057 3.184293 39 H 4.595402 7.261737 3.369126 7.389945 4.182208 40 H 4.722696 8.516355 2.161401 9.973860 6.027011 41 H 5.583613 9.420753 2.144272 9.812069 5.308408 42 H 1.080324 6.936068 4.875507 8.214245 3.150689 43 H 7.627228 1.079887 9.814687 2.942654 8.520793 44 H 3.135597 8.553197 5.900970 8.606039 1.080414 45 H 9.184807 2.744471 11.344376 2.162216 9.659698 46 H 7.222759 4.025598 8.807584 2.146609 6.914338 47 H 10.899897 5.074691 13.184830 3.404349 11.001007 48 H 9.327837 5.884774 11.093455 3.405004 8.708163 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149486 8.073728 7.527955 8.391101 33 H 5.758141 4.829231 6.832909 6.067887 6.966390 34 H 7.024216 6.363460 8.231559 7.673594 8.518290 35 H 6.212579 4.762613 7.163988 5.943189 7.049093 36 H 7.669870 6.423330 8.738996 7.662034 8.736735 37 H 6.492395 5.654735 7.606866 6.901357 7.786382 38 H 6.948534 5.178375 7.790322 6.254810 7.490027 39 H 8.782986 6.971435 9.664033 8.044327 9.336832 40 H 11.151145 10.207658 12.381905 11.535512 12.559001 41 H 11.193815 9.449399 12.122708 10.524673 11.819559 42 H 9.271600 8.449250 10.384333 9.654726 10.559037 43 H 2.929375 4.299334 4.257792 5.300019 5.282803 44 H 9.813076 8.162713 10.524931 8.998990 10.153835 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280812 3.311164 0.000000 34 H 9.882618 2.593374 1.778220 0.000000 35 H 8.298434 3.058451 4.284258 4.731336 0.000000 36 H 10.024447 2.492502 4.744050 4.530420 1.775870 37 H 9.105269 2.474292 4.898213 4.856638 1.774414 38 H 8.657085 4.034873 2.572958 3.479161 3.481824 39 H 10.487244 4.307469 4.508506 4.617104 3.520596 40 H 13.918447 4.511659 6.141412 4.677974 6.461228 41 H 12.964914 5.797730 6.571340 6.157237 5.546243 42 H 11.839321 4.756537 3.631924 2.540548 6.742442 43 H 6.622701 5.156362 4.672037 5.294016 5.938846 44 H 11.139334 6.907510 4.774857 5.187931 7.120442 45 H 4.583610 6.828091 6.012600 7.076987 6.644802 46 H 4.597284 5.590120 4.284338 5.828531 3.961148 47 H 2.675855 8.947503 7.747386 9.089518 8.164030 48 H 2.675816 8.060171 6.518719 8.176676 6.188527 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980326 4.815873 0.000000 39 H 3.153427 4.692143 2.393192 0.000000 40 H 4.969711 6.178750 6.022913 4.948357 0.000000 41 H 4.520722 6.287310 4.733353 2.493876 4.298097 42 H 6.245872 7.042960 4.521950 5.253645 4.319448 43 H 6.830311 5.623536 6.644803 8.319550 9.356140 44 H 7.183510 8.308045 3.708117 4.556733 6.825977 45 H 7.949695 6.655013 7.500366 9.294674 11.201850 46 H 5.631995 5.100448 4.219878 5.944619 9.440918 47 H 9.706864 8.492766 8.836553 10.724852 13.291616 48 H 7.932527 7.349120 6.310292 8.009610 11.864316 41 42 43 44 45 41 H 0.000000 42 H 6.041443 0.000000 43 H 10.463954 7.607144 0.000000 44 H 5.538944 4.166622 9.360782 0.000000 45 H 11.637312 9.365297 2.295156 10.335165 0.000000 46 H 8.426304 7.828719 4.766038 7.323661 4.294959 47 H 13.175709 11.237845 4.714509 11.497730 2.454780 48 H 10.460249 10.015700 6.315951 8.905289 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966582240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8545424041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3391 3193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000003431 -0.000002412 2 9 0.000000374 -0.000002275 -0.000000424 3 9 -0.000000397 0.000002035 0.000000477 4 8 -0.000000269 0.000001701 0.000000594 5 7 0.000000155 -0.000000947 0.000003459 6 7 -0.000000037 -0.000000484 -0.000001544 7 7 0.000000202 0.000000595 0.000004214 8 7 0.000000175 -0.000000948 0.000005638 9 7 -0.000000332 0.000001975 -0.000000616 10 6 -0.000000101 0.000000146 0.000000285 11 6 0.000000078 -0.000000387 -0.000001711 12 6 0.000000257 -0.000001274 0.000001464 13 6 -0.000000203 0.000000675 0.000000067 14 6 -0.000000276 0.000001132 -0.000003155 15 6 0.000000246 -0.000001277 -0.000001845 16 6 0.000000125 -0.000000557 -0.000000028 17 6 -0.000000304 0.000002422 0.000000765 18 6 0.000000082 -0.000001540 -0.000001933 19 6 0.000000115 -0.000000165 0.000000121 20 6 -0.000000520 0.000002895 0.000000673 21 6 0.000000491 -0.000001680 0.000004132 22 6 0.000000583 -0.000003270 -0.000002044 23 6 -0.000000251 0.000001593 0.000000358 24 6 0.000000180 -0.000000810 -0.000001558 25 6 -0.000000124 0.000000712 0.000005701 26 6 0.000000426 -0.000001809 -0.000002048 27 6 -0.000000162 0.000001026 -0.000000991 28 6 0.000000110 -0.000001090 -0.000001921 29 6 -0.000000162 0.000001608 -0.000000421 30 6 -0.000000053 0.000000686 -0.000001168 31 6 -0.000000492 0.000001232 -0.000000641 32 1 0.000000252 -0.000001396 -0.000002191 33 1 0.000000290 -0.000001515 0.000001633 34 1 0.000000478 -0.000002551 0.000001039 35 1 -0.000000454 0.000002172 -0.000002710 36 1 -0.000000366 0.000001758 -0.000003070 37 1 -0.000000233 0.000000698 -0.000004469 38 1 -0.000000271 0.000001832 0.000001902 39 1 -0.000000577 0.000003425 0.000000824 40 1 0.000000188 -0.000001189 -0.000000182 41 1 -0.000000756 0.000004269 0.000000946 42 1 0.000000561 -0.000002836 0.000003752 43 1 0.000000762 -0.000004388 -0.000002331 44 1 -0.000000133 0.000001637 0.000006610 45 1 0.000000471 -0.000003158 -0.000002637 46 1 -0.000000318 0.000001682 -0.000000431 47 1 0.000000264 -0.000001894 -0.000002189 48 1 -0.000000541 0.000002964 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006610 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000081 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 4.77D-11 DEPred=-7.75D-12 R=-6.16D+00 Trust test=-6.16D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00298 0.00469 0.00489 0.00651 Eigenvalues --- 0.00806 0.00919 0.01258 0.01490 0.01529 Eigenvalues --- 0.01694 0.01876 0.01958 0.02061 0.02101 Eigenvalues --- 0.02148 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02217 0.02237 0.02248 0.02262 Eigenvalues --- 0.02276 0.02281 0.02294 0.02332 0.02473 Eigenvalues --- 0.02519 0.02598 0.02703 0.03688 0.03891 Eigenvalues --- 0.04988 0.05239 0.05358 0.05615 0.05626 Eigenvalues --- 0.05708 0.06003 0.06528 0.06624 0.06968 Eigenvalues --- 0.07588 0.08421 0.08520 0.09308 0.12394 Eigenvalues --- 0.14484 0.15275 0.15460 0.15875 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16021 Eigenvalues --- 0.16024 0.16105 0.16198 0.16456 0.16938 Eigenvalues --- 0.17364 0.19302 0.20612 0.21913 0.22132 Eigenvalues --- 0.22818 0.22933 0.23273 0.23897 0.24088 Eigenvalues --- 0.24235 0.24729 0.24835 0.25011 0.25261 Eigenvalues --- 0.25425 0.25888 0.26152 0.26534 0.27307 Eigenvalues --- 0.28543 0.28994 0.29811 0.31216 0.32263 Eigenvalues --- 0.32686 0.33109 0.34157 0.34516 0.34525 Eigenvalues --- 0.34597 0.34663 0.34834 0.34998 0.35082 Eigenvalues --- 0.35490 0.35519 0.35564 0.35636 0.35678 Eigenvalues --- 0.35761 0.35858 0.36059 0.36116 0.36374 Eigenvalues --- 0.36591 0.40452 0.41692 0.42041 0.42585 Eigenvalues --- 0.43042 0.43598 0.44274 0.46008 0.46471 Eigenvalues --- 0.46668 0.46850 0.47551 0.47831 0.47910 Eigenvalues --- 0.48319 0.49111 0.49614 0.50211 0.52265 Eigenvalues --- 0.52545 0.53611 0.55389 0.56448 0.61625 Eigenvalues --- 0.64252 0.65553 1.29325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.41034677D-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= 2.20705816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87491 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91082 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 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2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 0.00001 0.00001 -2.84333 D6 -0.75758 0.00000 0.00000 0.00001 0.00001 -0.75756 D7 1.35556 -0.00000 0.00000 0.00001 0.00001 1.35557 D8 3.03746 -0.00000 0.00000 -0.00003 -0.00003 3.03744 D9 0.00980 -0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02788 -0.00000 0.00000 -0.00002 -0.00002 -1.02791 D11 1.05852 -0.00000 0.00000 -0.00002 -0.00002 1.05850 D12 3.12160 0.00000 0.00000 -0.00002 -0.00002 3.12158 D13 1.97350 -0.00000 0.00000 -0.00006 -0.00006 1.97344 D14 -2.22328 -0.00000 0.00000 -0.00006 -0.00006 -2.22334 D15 -0.16020 -0.00000 0.00000 -0.00006 -0.00006 -0.16026 D16 -0.01597 0.00000 0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 -0.00000 0.00000 0.00000 0.00000 3.13219 D18 -3.02905 0.00000 0.00000 0.00003 0.00003 -3.02902 D19 0.11910 0.00000 0.00000 0.00004 0.00004 0.11914 D20 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D21 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13791 D22 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D25 3.13555 0.00000 0.00000 -0.00000 -0.00000 3.13554 D26 0.01435 -0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D30 -0.92145 -0.00000 0.00000 -0.00001 -0.00001 -0.92146 D31 1.25030 -0.00000 0.00000 -0.00001 -0.00001 1.25029 D32 -2.98724 0.00000 0.00000 -0.00001 -0.00001 -2.98725 D33 -2.99227 -0.00000 0.00000 -0.00001 -0.00001 -2.99228 D34 -0.82052 -0.00000 0.00000 -0.00001 -0.00001 -0.82053 D35 1.22513 -0.00000 0.00000 -0.00001 -0.00001 1.22512 D36 1.17458 0.00000 0.00000 -0.00001 -0.00001 1.17457 D37 -2.93685 -0.00000 0.00000 -0.00001 -0.00001 -2.93686 D38 -0.89120 0.00000 0.00000 -0.00001 -0.00001 -0.89121 D39 1.23003 0.00000 0.00000 -0.00000 -0.00000 1.23003 D40 -0.85412 -0.00000 0.00000 -0.00000 -0.00000 -0.85412 D41 -2.96133 -0.00000 0.00000 -0.00000 -0.00000 -2.96133 D42 -2.99834 0.00000 0.00000 -0.00000 -0.00000 -2.99834 D43 1.20069 0.00000 0.00000 -0.00000 -0.00000 1.20069 D44 -0.90652 -0.00000 0.00000 -0.00000 -0.00000 -0.90652 D45 -0.88812 0.00000 0.00000 -0.00000 -0.00000 -0.88812 D46 -2.97227 0.00000 0.00000 -0.00000 -0.00000 -2.97227 D47 1.20371 -0.00000 0.00000 -0.00000 -0.00000 1.20370 D48 -3.07179 -0.00000 0.00000 -0.00001 -0.00001 -3.07180 D49 0.06330 -0.00000 0.00000 -0.00002 -0.00002 0.06328 D50 1.14851 0.00000 0.00000 -0.00001 -0.00001 1.14849 D51 -1.99959 0.00000 0.00000 -0.00002 -0.00002 -1.99961 D52 -0.97020 -0.00000 0.00000 -0.00001 -0.00001 -0.97021 D53 2.16489 -0.00000 0.00000 -0.00002 -0.00002 2.16487 D54 1.11856 0.00000 0.00000 0.00001 0.00001 1.11857 D55 -0.98384 0.00000 0.00000 0.00001 0.00001 -0.98383 D56 -3.07149 0.00000 0.00000 0.00001 0.00001 -3.07148 D57 -1.07261 -0.00000 0.00000 0.00001 0.00001 -1.07260 D58 3.10818 -0.00000 0.00000 0.00001 0.00001 3.10819 D59 1.02053 -0.00000 0.00000 0.00001 0.00001 1.02054 D60 -3.12418 0.00000 0.00000 0.00001 0.00001 -3.12417 D61 1.05661 0.00000 0.00000 0.00001 0.00001 1.05662 D62 -1.03104 0.00000 0.00000 0.00001 0.00001 -1.03103 D63 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 D64 -1.22241 0.00000 0.00000 -0.00000 -0.00000 -1.22241 D65 -2.17095 0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95989 -0.00000 0.00000 -0.00000 -0.00000 0.95989 D67 -0.10481 0.00000 0.00000 -0.00000 -0.00000 -0.10481 D68 3.02604 -0.00000 0.00000 -0.00000 -0.00000 3.02603 D69 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D70 3.13083 -0.00000 0.00000 -0.00001 -0.00001 3.13082 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13273 0.00000 0.00000 0.00001 0.00001 -3.13272 D74 0.01629 0.00000 0.00000 0.00001 0.00001 0.01629 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12335 D87 3.13045 0.00000 0.00000 -0.00001 -0.00001 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92628 0.00000 0.00000 0.00009 0.00009 -2.92618 D90 0.21694 0.00000 0.00000 0.00009 0.00009 0.21703 D91 0.22997 0.00000 0.00000 0.00010 0.00010 0.23006 D92 -2.91000 0.00000 0.00000 0.00010 0.00010 -2.90991 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00001 0.00001 0.02399 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00001 0.00001 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00001 -0.00001 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-7.498925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763391 -1.700831 2.596274 2 9 0 -3.549674 -1.000784 1.766264 3 9 0 -6.991781 -0.957069 -1.399307 4 8 0 -0.814814 0.236783 -1.265368 5 7 0 -2.119596 2.019195 0.700779 6 7 0 1.555885 -1.052528 0.249827 7 7 0 -1.849173 2.725845 -0.421453 8 7 0 -3.659229 3.572130 0.623297 9 7 0 8.633515 0.989631 -1.670704 10 6 0 -1.514222 -0.222242 -0.134390 11 6 0 -0.878652 -1.580648 0.289037 12 6 0 -1.367572 0.817618 1.004289 13 6 0 -2.998770 -0.433039 -0.467697 14 6 0 -0.818993 -2.561783 -0.886239 15 6 0 0.489614 -1.408104 0.897916 16 6 0 -3.943026 -0.806613 0.487176 17 6 0 -3.470908 -0.247063 -1.766966 18 6 0 2.659181 -0.984081 1.074756 19 6 0 -5.286089 -0.989011 0.207882 20 6 0 -4.810038 -0.419420 -2.100334 21 6 0 -3.204299 2.529759 1.300437 22 6 0 2.417787 -1.300037 2.383202 23 6 0 -5.695320 -0.787494 -1.100865 24 6 0 3.954262 -0.573952 0.498316 25 6 0 -2.799555 3.644615 -0.422043 26 6 0 5.152441 -0.726716 1.207225 27 6 0 3.990777 -0.016978 -0.785918 28 6 0 6.357925 -0.324198 0.655454 29 6 0 5.190852 0.387043 -1.349281 30 6 0 6.380041 0.235790 -0.627389 31 6 0 7.626278 0.652407 -1.204487 32 1 0 -1.530042 -1.997418 1.061974 33 1 0 -0.313477 1.081803 1.108087 34 1 0 -1.735797 0.429449 1.952783 35 1 0 -0.160507 -2.178908 -1.666682 36 1 0 -1.815199 -2.714689 -1.308004 37 1 0 -0.436356 -3.526938 -0.546294 38 1 0 -1.012972 1.183530 -1.365867 39 1 0 -2.758168 0.034162 -2.532308 40 1 0 -5.982964 -1.275882 0.984895 41 1 0 -5.163914 -0.272613 -3.113427 42 1 0 -3.613749 2.120658 2.212625 43 1 0 3.102721 -1.306821 3.218053 44 1 0 -2.867084 4.390557 -1.200698 45 1 0 5.152908 -1.174318 2.194778 46 1 0 3.064527 0.097351 -1.336255 47 1 0 7.280897 -0.447276 1.210384 48 1 0 5.210540 0.819944 -2.342964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755600 4.676628 0.000000 4 O 4.599712 4.266359 6.292706 0.000000 5 N 5.073766 3.507229 6.083313 2.957225 0.000000 6 N 2.560109 5.326255 8.705823 3.094891 4.811237 7 N 5.960506 4.643875 6.400505 2.824451 1.353473 8 N 7.159352 4.714862 5.975824 4.773080 2.188169 9 N 9.347970 12.814234 15.748434 9.486938 11.059535 10 C 3.851008 2.891657 5.669537 1.406765 2.467392 11 C 2.834447 3.106895 6.372574 2.392343 3.829927 12 C 3.663059 2.940878 6.368557 2.407125 1.449637 13 C 5.014884 2.369897 4.133599 2.419629 2.855124 14 C 3.920851 4.114499 6.398567 2.824133 5.019517 15 C 1.745010 4.151600 7.839128 3.014462 4.311985 16 C 5.234337 1.352218 3.588364 3.734407 3.369824 17 C 6.251447 3.613587 3.610516 2.746005 3.612718 18 C 2.534318 6.247267 9.963071 4.362950 5.656521 19 C 6.542730 2.333202 2.343813 4.864703 4.395330 20 C 7.400219 4.108172 2.353828 4.133956 4.586017 21 C 5.943033 3.577850 5.813055 4.189360 1.340465 22 C 1.715536 6.006726 10.147166 5.111124 5.868193 23 C 7.497864 3.587439 1.341132 4.989544 4.889706 24 C 3.981575 7.622266 11.115917 5.148977 6.607356 25 C 7.097789 5.189519 6.301214 4.032830 2.089274 26 C 4.705541 8.724359 12.422930 6.530710 7.789675 27 C 4.968964 8.021216 11.039773 4.836111 6.610062 28 C 6.079533 9.992607 13.521732 7.446640 8.795562 29 C 6.287212 9.382402 12.256659 6.008131 7.765907 30 C 6.759383 10.288728 13.447096 7.223085 8.785693 31 C 8.190405 11.681623 14.707686 8.451538 10.023982 32 H 2.775226 2.359707 6.080363 3.304501 4.075686 33 H 3.334275 3.904271 7.419149 2.568791 2.075252 34 H 3.346358 2.317436 6.386259 3.352883 2.059637 35 H 4.388045 4.965837 6.944831 2.534705 5.202592 36 H 4.787527 3.923900 5.467592 3.116693 5.151458 37 H 3.827505 4.628404 7.092634 3.850440 5.928581 38 H 5.212827 4.584357 6.350546 0.972470 2.488770 39 H 6.458632 4.491694 4.493297 2.328694 3.847204 40 H 6.949131 2.570431 2.608404 5.836233 5.085653 41 H 8.353050 5.191088 2.597650 4.752839 5.391514 42 H 5.823256 3.153846 5.824908 4.845561 2.128020 43 H 2.452411 6.815843 11.105913 6.150679 6.683685 44 H 8.043777 6.191555 6.756455 4.633555 3.130130 45 H 4.439175 8.714853 12.667206 7.041131 8.082071 46 H 4.898313 7.387772 10.111632 3.882493 5.892209 47 H 6.780116 10.858943 14.518254 8.493399 9.732032 48 H 7.108271 9.845920 12.367089 6.148673 8.027046 6 7 8 9 10 6 N 0.000000 7 N 5.130414 0.000000 8 N 6.980284 2.254774 0.000000 9 N 7.612601 10.698683 12.768841 0.000000 10 C 3.203522 2.980909 4.424071 10.334672 0.000000 11 C 2.491470 4.471308 5.864680 10.046305 1.558367 12 C 3.551515 2.430229 3.603358 10.354076 1.549000 13 C 4.652256 3.361884 4.203315 11.780546 1.536038 14 C 3.034558 5.407061 6.926077 10.128072 2.553835 15 C 1.297455 4.929523 6.487761 8.869615 2.547014 16 C 5.509522 4.205721 4.390041 12.886129 2.574282 17 C 5.475845 3.643983 4.509441 12.167815 2.548439 18 C 1.379295 6.027226 7.802896 6.864820 4.411317 19 C 6.842398 5.099863 4.860375 14.184480 3.864204 20 C 6.815355 4.634442 4.967394 13.524020 3.842684 21 C 6.049456 2.199937 1.323638 12.301769 3.533921 22 C 2.314179 6.502366 7.985325 7.766080 4.791722 23 C 7.380690 5.253380 5.111235 14.449858 4.328414 24 C 2.458250 6.739028 8.670114 5.389327 5.516188 25 C 6.440841 1.321879 1.355371 11.803524 4.085023 26 C 3.736038 7.974671 9.821740 4.831790 6.819004 27 C 2.841448 6.462270 8.566807 4.832300 5.547218 28 C 4.873868 8.821506 10.748293 3.509340 7.912329 29 C 4.224038 7.476150 9.610400 3.509751 6.841433 30 C 5.069689 8.600160 10.652809 2.595174 7.922892 31 C 6.470820 9.731211 11.799503 1.160001 9.244396 32 H 3.327965 4.961010 5.978775 10.940196 2.140744 33 H 2.964202 2.720429 4.198906 9.369036 2.164733 34 H 3.991426 3.305039 3.917087 10.998458 2.197746 35 H 2.808512 5.334678 7.110520 9.347431 2.830018 36 H 4.068639 5.512398 6.830407 11.091851 2.771326 37 H 3.274986 6.411625 7.883630 10.194422 3.500353 38 H 3.769543 1.992457 4.082261 9.653250 1.934937 39 H 5.247115 3.539370 4.825658 11.464105 2.713514 40 H 7.577892 5.922825 5.388294 15.027515 4.725739 41 H 7.554830 5.217757 5.568594 13.929959 4.711418 42 H 6.375484 3.227747 2.152860 12.897866 3.925006 43 H 3.356744 7.350487 8.732749 7.730673 5.807869 44 H 7.161973 2.101102 2.150413 12.002123 4.923938 45 H 4.090995 8.431197 10.131737 5.633760 7.126155 46 H 2.472626 5.647149 7.818110 5.649924 4.744635 47 H 5.836502 9.802539 11.669904 3.492126 8.900178 48 H 4.856461 7.560702 9.749156 3.492490 7.154465 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526767 2.528180 0.000000 14 C 1.532142 3.910931 3.075411 0.000000 15 C 1.507534 2.900739 3.870978 2.495323 0.000000 16 C 3.166825 3.088446 1.393901 3.837509 4.492082 17 C 3.567266 3.638327 1.394848 3.628535 4.912774 18 C 3.672807 4.412009 5.890264 4.293290 2.217676 19 C 4.447710 4.387818 2.448947 4.860624 5.831855 20 C 4.744822 4.797866 2.438520 4.689583 6.168737 21 C 4.829804 2.528379 3.456402 6.032830 5.414220 22 C 3.915455 4.551352 6.182103 4.770534 2.436310 23 C 5.075550 5.073210 2.792476 5.193528 6.529448 24 C 4.941083 5.523983 7.021231 5.352796 3.585983 25 C 5.612387 3.475186 4.082773 6.531270 6.171782 26 C 6.160061 6.703485 8.326695 6.588481 4.722491 27 C 5.226082 5.710804 7.009146 5.442424 4.126581 28 C 7.353978 7.817207 9.424492 7.674097 5.972497 29 C 6.587471 6.981232 8.277658 6.710307 5.511269 30 C 7.538429 7.938917 9.403985 7.727840 6.302862 31 C 8.919137 9.262576 10.705732 9.041842 7.719960 32 H 1.093360 2.820311 2.635210 2.149332 2.110265 33 H 2.842343 1.091642 3.462461 4.184328 2.624645 34 H 2.746496 1.088993 2.863164 4.224695 3.072751 35 H 2.167598 4.191688 3.541377 1.090545 2.755714 36 H 2.171107 4.245498 2.704233 1.092562 3.447522 37 H 2.163665 4.706020 4.018003 1.092473 2.726283 38 H 3.224505 2.424308 2.713558 3.780879 3.754870 39 H 3.755020 3.880087 2.130443 3.634402 4.939094 40 H 5.160532 5.068033 3.424299 5.641035 6.474512 41 H 5.625939 5.705822 3.422496 5.392496 7.024428 42 H 4.988047 2.864141 3.752825 6.272071 5.569399 43 H 4.950298 5.421947 7.181674 5.813775 3.495944 44 H 6.467493 4.458296 4.880750 7.254557 7.021116 45 H 6.338507 6.921107 8.607445 6.861583 4.845907 46 H 4.583221 5.063638 6.148111 4.728132 3.726673 47 H 8.289250 8.742908 10.415743 8.629901 6.866029 48 H 7.054682 7.380763 8.513481 7.064941 6.144481 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630678 6.796806 0.000000 19 C 1.383868 2.783054 7.992422 0.000000 20 C 2.756235 1.390723 8.135679 2.424648 0.000000 21 C 3.512619 4.146177 6.839474 4.231934 4.779257 22 C 6.655699 7.280754 1.367527 8.011146 8.550967 23 C 2.364904 2.384065 8.635373 1.385964 1.384969 24 C 7.900723 7.769911 1.475711 9.254227 9.142747 25 C 4.684831 4.171893 7.311843 5.296239 4.834779 26 C 9.124274 9.134442 2.510006 10.489537 10.501684 27 C 8.074003 7.529418 2.484058 9.380444 8.907524 28 C 10.313615 10.123242 3.780472 11.671563 11.503341 29 C 9.392823 8.694978 3.763681 10.681038 10.061425 30 C 10.435257 9.928393 4.269682 11.759949 11.305607 31 C 11.783008 11.147779 5.704831 13.092680 12.514525 32 H 2.751527 3.851441 4.310059 3.981739 4.821684 33 H 4.138269 4.472269 3.620177 5.461274 5.724220 34 H 2.923648 4.159905 4.699450 4.202533 5.157450 35 H 4.563962 3.834167 4.110198 5.585824 4.990189 36 H 3.375066 3.006858 5.356549 4.162085 3.855529 37 H 4.556859 4.632075 4.321605 5.525375 5.585768 38 H 3.997456 2.872094 4.913236 5.045408 4.186478 39 H 3.350832 1.082975 6.587518 3.865994 2.145347 40 H 2.151577 3.865440 8.647536 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413871 4.632888 7.091107 4.060265 5.146330 43 H 7.573008 8.317818 2.212377 8.918199 9.575201 44 H 5.569304 4.710922 8.037663 6.064275 5.265007 45 H 9.262134 9.535482 2.740313 10.628018 10.875576 46 H 7.297113 6.558662 2.673345 8.561386 7.928408 47 H 11.252938 11.158226 4.654763 12.618543 12.536042 48 H 9.718187 8.765718 4.630847 10.952550 10.099846 21 22 23 24 25 21 C 0.000000 22 C 6.888219 0.000000 23 C 4.793287 8.844430 0.000000 24 C 7.843559 2.537863 9.783528 0.000000 25 C 2.091330 7.716194 5.337588 8.016073 0.000000 26 C 8.969304 3.031493 11.090757 1.400543 9.219398 27 C 7.912513 3.763490 9.721798 1.400290 7.723230 28 C 9.999860 4.411583 12.189341 2.421707 10.038522 29 C 9.060397 4.946469 10.952168 2.422040 8.678604 30 C 10.041832 5.207867 12.127887 2.794154 9.794246 31 C 11.273886 6.619058 13.399591 4.229326 10.874904 32 H 4.832736 4.221060 4.846785 5.693993 5.970470 33 H 3.238893 3.841729 6.110481 4.618110 3.884571 34 H 2.644495 4.519806 5.146216 5.958109 4.136263 35 H 6.343501 4.880735 5.735010 4.918783 6.513610 36 H 6.019783 5.791754 4.337318 6.413441 6.495740 37 H 6.910535 4.656948 5.955570 5.393409 7.551908 38 H 3.704513 5.656300 5.087194 5.589038 3.184277 39 H 4.595321 7.261738 3.369127 7.389939 4.182141 40 H 4.722652 8.516364 2.161401 9.973862 6.027011 41 H 5.583510 9.420761 2.144272 9.812066 5.308335 42 H 1.080324 6.936114 4.875397 8.214291 3.150688 43 H 7.627260 1.079887 9.814697 2.942649 8.520792 44 H 3.135596 8.553190 5.900941 8.606031 1.080414 45 H 9.184930 2.744484 11.344380 2.162215 9.659790 46 H 7.222668 4.025584 8.807570 2.146609 6.914212 47 H 10.900008 5.074696 13.184833 3.404348 11.001087 48 H 9.327773 5.884763 11.093442 3.405004 8.708061 26 27 28 29 30 26 C 0.000000 27 C 2.413672 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803776 6.149495 8.073720 7.527963 8.391101 33 H 5.758197 4.829200 6.832959 6.067865 6.966405 34 H 7.024272 6.363444 8.231609 7.673584 8.518310 35 H 6.212537 4.762650 7.163953 5.943222 7.049090 36 H 7.669838 6.423361 8.738969 7.662062 8.736734 37 H 6.492358 5.654798 7.606839 6.901413 7.786396 38 H 6.948537 5.178326 7.790322 6.254767 7.490007 39 H 8.782982 6.971423 9.664026 8.044314 9.336821 40 H 11.151155 10.207650 12.381913 11.535504 12.559001 41 H 11.193812 9.449392 12.122703 10.524664 11.819550 42 H 9.271702 8.449234 10.384430 9.654719 10.559084 43 H 2.929386 4.299316 4.257794 5.300000 5.282792 44 H 9.813121 8.162638 10.524971 8.998918 10.153821 45 H 1.084255 3.402137 2.131734 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146723 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280827 3.311157 0.000000 34 H 9.882637 2.593369 1.778221 0.000000 35 H 8.298433 3.058451 4.284270 4.731341 0.000000 36 H 10.024447 2.492505 4.744050 4.530413 1.775871 37 H 9.105285 2.474288 4.898220 4.856638 1.774414 38 H 8.657066 4.034873 2.572954 3.479159 3.481835 39 H 10.487233 4.307490 4.508496 4.617091 3.520629 40 H 13.918447 4.511659 6.141411 4.677968 6.461216 41 H 12.964904 5.797754 6.571329 6.157221 5.546270 42 H 11.839368 4.756510 3.631944 2.540553 6.742415 43 H 6.622688 5.156365 4.672033 5.294035 5.938840 44 H 11.139319 6.907503 4.774856 5.187931 7.120433 45 H 4.583611 6.828072 6.012682 7.077068 6.644731 46 H 4.597285 5.590137 4.284258 5.828479 3.961234 47 H 2.675854 8.947492 7.747455 9.089586 8.163979 48 H 2.675816 8.060185 6.518672 8.176645 6.188587 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980330 4.815879 0.000000 39 H 3.153457 4.692174 2.393186 0.000000 40 H 4.969689 6.178725 6.022923 4.948357 0.000000 41 H 4.520750 6.287337 4.733354 2.493878 4.298097 42 H 6.245813 7.042925 4.521930 5.253558 4.319373 43 H 6.830316 5.623548 6.644780 8.319549 9.356154 44 H 7.183488 8.308032 3.708103 4.556668 6.825984 45 H 7.949638 6.654935 7.500381 9.294670 11.201865 46 H 5.632059 5.100557 4.219794 5.944603 9.440900 47 H 9.706822 8.492716 8.836564 10.724847 13.291630 48 H 7.932577 7.349206 6.310231 8.009594 11.864302 41 42 43 44 45 41 H 0.000000 42 H 6.041324 0.000000 43 H 10.463961 7.607199 0.000000 44 H 5.538874 4.166621 9.360772 0.000000 45 H 11.637308 9.365440 2.295193 10.335248 0.000000 46 H 8.426296 7.828646 4.766013 7.323524 4.294959 47 H 13.175704 11.237975 4.714520 11.497802 2.454783 48 H 10.460239 10.015654 6.315927 8.905170 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833816 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8984459199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8563299457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000002 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3309 2997. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1629 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000772 -0.000003718 -0.000002066 2 9 0.000000430 -0.000002310 -0.000000226 3 9 -0.000000341 0.000002001 0.000000432 4 8 -0.000000378 0.000001621 0.000000743 5 7 0.000000081 -0.000000837 0.000002886 6 7 -0.000000124 -0.000000463 -0.000001752 7 7 -0.000000318 0.000000456 0.000004390 8 7 0.000000404 -0.000000325 0.000005864 9 7 -0.000000296 0.000001887 -0.000000532 10 6 0.000000056 0.000000182 0.000000038 11 6 -0.000000114 -0.000000308 -0.000001920 12 6 0.000000425 -0.000001441 0.000001725 13 6 -0.000000039 0.000000637 0.000000805 14 6 -0.000000261 0.000001321 -0.000002875 15 6 0.000000253 -0.000000993 -0.000002229 16 6 0.000000299 -0.000000477 -0.000000424 17 6 -0.000000526 0.000002388 0.000000420 18 6 0.000000651 -0.000001510 -0.000001553 19 6 -0.000000236 -0.000000179 -0.000000161 20 6 -0.000000342 0.000002947 0.000000597 21 6 0.000000496 -0.000001744 0.000004435 22 6 0.000000380 -0.000003262 -0.000002435 23 6 -0.000000292 0.000001552 0.000000705 24 6 -0.000000111 -0.000000796 -0.000001647 25 6 0.000000134 0.000000520 0.000005249 26 6 0.000000015 -0.000001819 -0.000002031 27 6 -0.000000183 0.000000678 -0.000000459 28 6 0.000000339 -0.000000979 -0.000001903 29 6 -0.000000370 0.000001695 -0.000000812 30 6 -0.000000187 0.000000455 -0.000000738 31 6 -0.000000128 0.000001512 -0.000001007 32 1 0.000000067 -0.000001417 -0.000002201 33 1 0.000000229 -0.000001423 0.000001648 34 1 0.000000494 -0.000002628 0.000001150 35 1 -0.000000425 0.000002203 -0.000002833 36 1 -0.000000379 0.000001718 -0.000003075 37 1 -0.000000155 0.000000696 -0.000004490 38 1 -0.000000239 0.000001752 0.000001951 39 1 -0.000000679 0.000003372 0.000000717 40 1 0.000000249 -0.000001146 -0.000000172 41 1 -0.000000664 0.000004236 0.000000974 42 1 0.000000585 -0.000003019 0.000003779 43 1 0.000000659 -0.000004401 -0.000002316 44 1 -0.000000179 0.000001676 0.000006655 45 1 0.000000506 -0.000003040 -0.000002643 46 1 -0.000000318 0.000001660 -0.000000524 47 1 0.000000258 -0.000001832 -0.000002163 48 1 -0.000000497 0.000002905 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006655 RMS 0.000001831 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 0.000000100 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 120 DE= -8.64D-12 DEPred=-7.50D-11 R= 1.15D-01 Trust test= 1.15D-01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00224 0.00267 0.00409 0.00477 0.00644 Eigenvalues --- 0.00743 0.00890 0.01258 0.01467 0.01500 Eigenvalues --- 0.01686 0.01872 0.01961 0.02062 0.02100 Eigenvalues --- 0.02147 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02213 0.02215 0.02234 0.02247 0.02257 Eigenvalues --- 0.02276 0.02279 0.02290 0.02333 0.02473 Eigenvalues --- 0.02518 0.02603 0.02699 0.03653 0.03889 Eigenvalues --- 0.04993 0.05252 0.05367 0.05616 0.05627 Eigenvalues --- 0.05709 0.05986 0.06523 0.06620 0.06896 Eigenvalues --- 0.07585 0.08428 0.08582 0.09306 0.12402 Eigenvalues --- 0.14481 0.15349 0.15455 0.15877 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16020 Eigenvalues --- 0.16024 0.16106 0.16209 0.16461 0.16938 Eigenvalues --- 0.17349 0.19262 0.20367 0.21917 0.22130 Eigenvalues --- 0.22824 0.22952 0.23276 0.23898 0.24069 Eigenvalues --- 0.24245 0.24718 0.24837 0.25005 0.25264 Eigenvalues --- 0.25498 0.25887 0.26158 0.26533 0.27288 Eigenvalues --- 0.28545 0.29008 0.29809 0.31251 0.32265 Eigenvalues --- 0.32695 0.33229 0.34138 0.34516 0.34525 Eigenvalues --- 0.34595 0.34659 0.34833 0.35055 0.35120 Eigenvalues --- 0.35490 0.35524 0.35566 0.35637 0.35675 Eigenvalues --- 0.35754 0.35899 0.36059 0.36136 0.36388 Eigenvalues --- 0.36583 0.40449 0.41694 0.42105 0.42589 Eigenvalues --- 0.43118 0.43611 0.44243 0.46003 0.46505 Eigenvalues --- 0.46709 0.46910 0.47562 0.47833 0.47913 Eigenvalues --- 0.48349 0.49133 0.49597 0.50204 0.52364 Eigenvalues --- 0.52577 0.53616 0.55396 0.56458 0.61642 Eigenvalues --- 0.64342 0.65590 1.29422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.77611748D-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: 0.53162 0.46838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87491 0.00000 -0.00000 0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91082 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92105 A15 1.94513 0.00000 0.00000 -0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 -0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A23 1.87800 -0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 -0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 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0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.957394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700857 2.596260 2 9 0 -3.549675 -1.000767 1.766267 3 9 0 -6.991785 -0.957092 -1.399301 4 8 0 -0.814823 0.236784 -1.265379 5 7 0 -2.119593 2.019196 0.700776 6 7 0 1.555882 -1.052524 0.249822 7 7 0 -1.849184 2.725841 -0.421463 8 7 0 -3.659193 3.572167 0.623335 9 7 0 8.633516 0.989636 -1.670691 10 6 0 -1.514225 -0.222241 -0.134398 11 6 0 -0.878656 -1.580648 0.289024 12 6 0 -1.367569 0.817617 1.004280 13 6 0 -2.998774 -0.433040 -0.467699 14 6 0 -0.818994 -2.561778 -0.886255 15 6 0 0.489610 -1.408107 0.897906 16 6 0 -3.943029 -0.806607 0.487177 17 6 0 -3.470915 -0.247079 -1.766970 18 6 0 2.659178 -0.984086 1.074753 19 6 0 -5.286092 -0.989011 0.207887 20 6 0 -4.810045 -0.419443 -2.100335 21 6 0 -3.204268 2.529785 1.300464 22 6 0 2.417782 -1.300059 2.383195 23 6 0 -5.695325 -0.787509 -1.100861 24 6 0 3.954259 -0.573953 0.498318 25 6 0 -2.799547 3.644632 -0.422029 26 6 0 5.152433 -0.726689 1.207240 27 6 0 3.990779 -0.017002 -0.785926 28 6 0 6.357918 -0.324168 0.655472 29 6 0 5.190855 0.387022 -1.349286 30 6 0 6.380040 0.235794 -0.627381 31 6 0 7.626278 0.652413 -1.204477 32 1 0 -1.530047 -1.997422 1.061958 33 1 0 -0.313474 1.081801 1.108074 34 1 0 -1.735790 0.429449 1.952776 35 1 0 -0.160517 -2.178894 -1.666701 36 1 0 -1.815201 -2.714692 -1.308015 37 1 0 -0.436345 -3.526930 -0.546316 38 1 0 -1.012984 1.183531 -1.365878 39 1 0 -2.758176 0.034140 -2.532316 40 1 0 -5.982964 -1.275876 0.984904 41 1 0 -5.163921 -0.272649 -3.113430 42 1 0 -3.613703 2.120691 2.212661 43 1 0 3.102715 -1.306856 3.218046 44 1 0 -2.867080 4.390574 -1.200683 45 1 0 5.152897 -1.174270 2.194803 46 1 0 3.064533 0.097308 -1.336274 47 1 0 7.280886 -0.447226 1.210413 48 1 0 5.210547 0.819905 -2.342977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599724 4.266360 6.292705 0.000000 5 N 5.073778 3.507219 6.083327 2.957226 0.000000 6 N 2.560109 5.326255 8.705822 3.094898 4.811231 7 N 5.960523 4.643860 6.400508 2.824447 1.353472 8 N 7.159359 4.714871 5.975903 4.773098 2.188169 9 N 9.347972 12.814231 15.748443 9.486947 11.059530 10 C 3.851015 2.891658 5.669537 1.406765 2.467392 11 C 2.834447 3.106904 6.372568 2.392343 3.829928 12 C 3.663070 2.940872 6.368564 2.407125 1.449637 13 C 5.014884 2.369896 4.133600 2.419629 2.855128 14 C 3.920845 4.114516 6.398561 2.824129 5.019517 15 C 1.745011 4.151602 7.839123 3.014467 4.311984 16 C 5.234334 1.352219 3.588365 3.734407 3.369823 17 C 6.251444 3.613587 3.610516 2.746005 3.612733 18 C 2.534318 6.247265 9.963070 4.362960 5.656520 19 C 6.542724 2.333202 2.343813 4.864703 4.395335 20 C 7.400213 4.108172 2.353828 4.133955 4.586034 21 C 5.943038 3.577859 5.813117 4.189373 1.340465 22 C 1.715535 6.006723 10.147160 5.111136 5.868199 23 C 7.497857 3.587438 1.341132 4.989543 4.889718 24 C 3.981576 7.622262 11.115918 5.148987 6.607351 25 C 7.097803 5.189514 6.301253 4.032839 2.089274 26 C 4.705541 8.724352 12.422930 6.530717 7.789657 27 C 4.968966 8.021217 11.039779 4.836124 6.610070 28 C 6.079533 9.992600 13.521734 7.446647 8.795545 29 C 6.287213 9.382403 12.256666 6.008143 7.765912 30 C 6.759385 10.288725 13.447102 7.223094 8.785686 31 C 8.190407 11.681620 14.707693 8.451546 10.023975 32 H 2.775224 2.359718 6.080351 3.304500 4.075689 33 H 3.334294 3.904268 7.419155 2.568790 2.075251 34 H 3.346365 2.317430 6.386267 3.352883 2.059637 35 H 4.388047 4.965848 6.944820 2.534694 5.202585 36 H 4.787519 3.923920 5.467588 3.116695 5.151466 37 H 3.827491 4.628430 7.092634 3.850434 5.928582 38 H 5.212843 4.584352 6.350547 0.972470 2.488770 39 H 6.458631 4.491695 4.493296 2.328694 3.847222 40 H 6.949123 2.570430 2.608405 5.836232 5.085653 41 H 8.353042 5.191087 2.597650 4.752838 5.391535 42 H 5.823254 3.153865 5.824986 4.845575 2.128019 43 H 2.452410 6.815837 11.105907 6.150693 6.683695 44 H 8.043792 6.191549 6.756492 4.633564 3.130130 45 H 4.439175 8.714844 12.667204 7.041137 8.082046 46 H 4.898316 7.387779 10.111640 3.882510 5.892231 47 H 6.780116 10.858933 14.518255 8.493404 9.732008 48 H 7.108273 9.845923 12.367099 6.148685 8.027059 6 7 8 9 10 6 N 0.000000 7 N 5.130413 0.000000 8 N 6.980278 2.254773 0.000000 9 N 7.612601 10.698691 12.768818 0.000000 10 C 3.203522 2.980904 4.424090 10.334674 0.000000 11 C 2.491470 4.471305 5.864695 10.046305 1.558366 12 C 3.551506 2.430229 3.603360 10.354070 1.549000 13 C 4.652257 3.361878 4.203354 11.780551 1.536038 14 C 3.034560 5.407055 6.926101 10.128071 2.553835 15 C 1.297454 4.929525 6.487764 8.869615 2.547015 16 C 5.509522 4.205710 4.390075 12.886131 2.574282 17 C 5.475845 3.643988 4.509506 12.167826 2.548439 18 C 1.379295 6.027234 7.802886 6.864821 4.411320 19 C 6.842397 5.099857 4.860426 14.184484 3.864204 20 C 6.815354 4.634449 4.967473 13.524031 3.842684 21 C 6.049447 2.199937 1.323639 12.301745 3.533938 22 C 2.314179 6.502383 7.985319 7.766083 4.791727 23 C 7.380690 5.253380 5.111307 14.449866 4.328414 24 C 2.458250 6.739035 8.670097 5.389328 5.516190 25 C 6.440839 1.321879 1.355371 11.803520 4.085032 26 C 3.736041 7.974665 9.821704 4.831790 6.819003 27 C 2.841444 6.462290 8.566809 4.832301 5.547223 28 C 4.873870 8.821501 10.748255 3.509339 7.912328 29 C 4.224034 7.476168 9.610397 3.509752 6.841437 30 C 5.069689 8.600167 10.652787 2.595174 7.922894 31 C 6.470819 9.731218 11.799479 1.160001 9.244398 32 H 3.327965 4.961008 5.978794 10.940196 2.140744 33 H 2.964191 2.720433 4.198896 9.369026 2.164733 34 H 3.991415 3.305039 3.917086 10.998446 2.197745 35 H 2.808522 5.334664 7.110534 9.347439 2.830012 36 H 4.068644 5.512398 6.830448 11.091856 2.771331 37 H 3.274979 6.411618 7.883655 10.194408 3.500353 38 H 3.769549 1.992454 4.082275 9.653262 1.934937 39 H 5.247117 3.539381 4.825723 11.464119 2.713514 40 H 7.577891 5.922816 5.388336 15.027515 4.725739 41 H 7.554828 5.217768 5.568683 13.929972 4.711417 42 H 6.375471 3.227746 2.152861 12.897833 3.925025 43 H 3.356744 7.350509 8.732742 7.730679 5.807875 44 H 7.161974 2.101103 2.150413 12.002125 4.923946 45 H 4.091001 8.431184 10.131688 5.633759 7.126153 46 H 2.472618 5.647184 7.818133 5.649925 4.744644 47 H 5.836505 9.802528 11.669855 3.492126 8.900175 48 H 4.856456 7.560728 9.749166 3.492491 7.154470 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910930 3.075412 0.000000 15 C 1.507534 2.900737 3.870977 2.495322 0.000000 16 C 3.166826 3.088445 1.393900 3.837517 4.492081 17 C 3.567258 3.638333 1.394849 3.628523 4.912770 18 C 3.672808 4.412005 5.890266 4.293290 2.217677 19 C 4.447709 4.387821 2.448947 4.860628 5.831853 20 C 4.744813 4.797874 2.438521 4.689571 6.168731 21 C 4.829818 2.528380 3.456437 6.032851 5.414220 22 C 3.915454 4.551356 6.182103 4.770530 2.436310 23 C 5.075545 5.073216 2.792477 5.193524 6.529443 24 C 4.941083 5.523976 7.021233 5.352797 3.585983 25 C 5.612394 3.475187 4.082791 6.531280 6.171786 26 C 6.160065 6.703469 8.326694 6.588491 4.722493 27 C 5.226079 5.710807 7.009152 5.442414 4.126578 28 C 7.353980 7.817192 9.424493 7.674105 5.972499 29 C 6.587469 6.981233 8.277664 6.710298 5.511267 30 C 7.538429 7.938909 9.403988 7.727840 6.302862 31 C 8.919137 9.262569 10.705736 9.041842 7.719960 32 H 1.093361 2.820314 2.635205 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184324 2.624644 34 H 2.746496 1.088993 2.863165 4.224695 3.072746 35 H 2.167598 4.191681 3.541372 1.090545 2.755719 36 H 2.171107 4.245503 2.704240 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726276 38 H 3.224505 2.424309 2.713556 3.780874 3.754876 39 H 3.755010 3.880095 2.130443 3.634383 4.939091 40 H 5.160533 5.068034 3.424298 5.641043 6.474509 41 H 5.625927 5.705831 3.422496 5.392478 7.024421 42 H 4.988063 2.864141 3.752867 6.272097 5.569396 43 H 4.950297 5.421954 7.181674 5.813770 3.495943 44 H 6.467500 4.458298 4.880764 7.254566 7.021121 45 H 6.338514 6.921086 8.607444 6.861602 4.845913 46 H 4.583216 5.063651 6.148121 4.728112 3.726669 47 H 8.289253 8.742888 10.415742 8.629913 6.866031 48 H 7.054677 7.380768 8.513489 7.064926 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796808 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512651 4.146230 6.839461 4.231979 4.779320 22 C 6.655696 7.280755 1.367527 8.011142 8.550965 23 C 2.364904 2.384065 8.635372 1.385963 1.384970 24 C 7.900722 7.769915 1.475711 9.254227 9.142750 25 C 4.684841 4.171931 7.311844 5.296258 4.834823 26 C 9.124270 9.134445 2.510006 10.489534 10.501686 27 C 8.074006 7.529426 2.484057 9.380448 8.907532 28 C 10.313612 10.123247 3.780473 11.671561 11.503345 29 C 9.392826 8.694987 3.763681 10.681043 10.061434 30 C 10.435257 9.928401 4.269682 11.759951 11.305614 31 C 11.783009 11.147788 5.704832 13.092683 12.514534 32 H 2.751527 3.851429 4.310059 3.981735 4.821670 33 H 4.138269 4.472274 3.620174 5.461276 5.724227 34 H 2.923648 4.159911 4.699441 4.202537 5.157457 35 H 4.563963 3.834149 4.110208 5.585823 4.990172 36 H 3.375079 3.006850 5.356551 4.162093 3.855519 37 H 4.556874 4.632066 4.321594 5.525387 5.585759 38 H 3.997452 2.872097 4.913249 5.045406 4.186480 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413916 4.632946 7.091087 4.060326 5.146402 43 H 7.573005 8.317820 2.212377 8.918193 9.575199 44 H 5.569311 4.710958 8.037668 6.064291 5.265050 45 H 9.262129 9.535485 2.740314 10.628013 10.875577 46 H 7.297120 6.558672 2.673346 8.561394 7.928417 47 H 11.252933 11.158230 4.654762 12.618539 12.536045 48 H 9.718192 8.765729 4.630847 10.952557 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888211 0.000000 23 C 4.793346 8.844425 0.000000 24 C 7.843540 2.537864 9.783529 0.000000 25 C 2.091331 7.716201 5.337623 8.016070 0.000000 26 C 8.969268 3.031492 11.090757 1.400543 9.219379 27 C 7.912512 3.763493 9.721804 1.400290 7.723244 28 C 9.999823 4.411583 12.189342 2.421708 10.038503 29 C 9.060391 4.946472 10.952176 2.422041 8.678614 30 C 10.041809 5.207869 12.127892 2.794155 9.794240 31 C 11.273862 6.619061 13.399597 4.229327 10.874898 32 H 4.832753 4.221058 4.846774 5.693993 5.970479 33 H 3.238883 3.841738 6.110486 4.618102 3.884568 34 H 2.644494 4.519803 5.146222 5.958097 4.136263 35 H 6.343512 4.880741 5.735000 4.918793 6.513612 36 H 6.019818 5.791749 4.337316 6.413445 6.495761 37 H 6.910556 4.656933 5.955571 5.393398 7.551918 38 H 3.704525 5.656317 5.087194 5.589050 3.184285 39 H 4.595372 7.261741 3.369127 7.389947 4.182185 40 H 4.722689 8.516357 2.161401 9.973859 6.027023 41 H 5.583577 9.420758 2.144272 9.812070 5.308389 42 H 1.080324 6.936096 4.875470 8.214263 3.150689 43 H 7.627251 1.079887 9.814692 2.942651 8.520802 44 H 3.135597 8.553201 5.900973 8.606033 1.080414 45 H 9.184883 2.744480 11.344378 2.162215 9.659761 46 H 7.222686 4.025589 8.807578 2.146609 6.914245 47 H 10.899961 5.074694 13.184833 3.404348 11.001058 48 H 9.327778 5.884767 11.093451 3.405004 8.708083 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803779 6.149492 8.073723 7.527960 8.391102 33 H 5.758178 4.829202 6.832940 6.067864 6.966395 34 H 7.024250 6.363442 8.231588 7.673579 8.518298 35 H 6.212558 4.762646 7.163972 5.943219 7.049098 36 H 7.669850 6.423357 8.738980 7.662060 8.736739 37 H 6.492361 5.654771 7.606838 6.901388 7.786383 38 H 6.948543 5.178346 7.790329 6.254784 7.490019 39 H 8.782989 6.971434 9.664035 8.044326 9.336832 40 H 11.151148 10.207652 12.381908 11.535506 12.559000 41 H 11.193816 9.449400 12.122709 10.524674 11.819560 42 H 9.271655 8.449225 10.384383 9.654704 10.559052 43 H 2.929383 4.299323 4.257794 5.300007 5.282797 44 H 9.813107 8.162658 10.524956 8.998935 10.153822 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280816 3.311162 0.000000 34 H 9.882625 2.593374 1.778220 0.000000 35 H 8.298441 3.058451 4.284262 4.731337 0.000000 36 H 10.024452 2.492501 4.744053 4.530418 1.775870 37 H 9.105272 2.474292 4.898215 4.856640 1.774414 38 H 8.657077 4.034873 2.572956 3.479160 3.481823 39 H 10.487245 4.307477 4.508504 4.617098 3.520603 40 H 13.918446 4.511656 6.141412 4.677970 6.461218 41 H 12.964915 5.797737 6.571337 6.157229 5.546247 42 H 11.839335 4.756532 3.631930 2.540551 6.742431 43 H 6.622694 5.156362 4.672046 5.294033 5.938846 44 H 11.139319 6.907510 4.774855 5.187931 7.120433 45 H 4.583611 6.828078 6.012657 7.077040 6.644761 46 H 4.597285 5.590131 4.284273 5.828487 3.961215 47 H 2.675855 8.947496 7.747432 9.089560 8.164003 48 H 2.675816 8.060180 6.518676 8.176646 6.188575 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980332 4.815873 0.000000 39 H 3.153443 4.692155 2.393193 0.000000 40 H 4.969700 6.178743 6.022919 4.948357 0.000000 41 H 4.520733 6.287321 4.733357 2.493877 4.298097 42 H 6.245855 7.042953 4.521941 5.253611 4.319427 43 H 6.830309 5.623530 6.644800 8.319555 9.356144 44 H 7.183508 8.308041 3.708111 4.556712 6.825994 45 H 7.949656 6.654951 7.500385 9.294676 11.201856 46 H 5.632047 5.100518 4.219823 5.944616 9.440906 47 H 9.706837 8.492722 8.836568 10.724855 13.291623 48 H 7.932569 7.349173 6.310252 8.009608 11.864306 41 42 43 44 45 41 H 0.000000 42 H 6.041399 0.000000 43 H 10.463959 7.607177 0.000000 44 H 5.538928 4.166622 9.360787 0.000000 45 H 11.637311 9.365381 2.295181 10.335224 0.000000 46 H 8.426305 7.828656 4.766022 7.323562 4.294959 47 H 13.175710 11.237917 4.714517 11.497778 2.454782 48 H 10.460251 10.015651 6.315936 8.905199 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969244433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548085887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3558. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2398 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3558. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000003451 -0.000002369 2 9 0.000000387 -0.000002264 -0.000000449 3 9 -0.000000240 0.000002037 0.000000533 4 8 -0.000000252 0.000001672 0.000000619 5 7 0.000000429 -0.000000933 0.000003256 6 7 0.000000121 -0.000000346 -0.000001700 7 7 0.000000020 0.000000667 0.000004127 8 7 0.000000097 -0.000000856 0.000005696 9 7 -0.000000236 0.000002011 -0.000000646 10 6 0.000000029 0.000000190 0.000000112 11 6 0.000000056 -0.000000389 -0.000001705 12 6 0.000000219 -0.000001309 0.000001615 13 6 -0.000000098 0.000000720 -0.000000018 14 6 -0.000000254 0.000001103 -0.000003168 15 6 0.000000127 -0.000001359 -0.000001760 16 6 -0.000000115 -0.000000650 0.000000185 17 6 -0.000000360 0.000002405 0.000000679 18 6 0.000000055 -0.000001637 -0.000001868 19 6 0.000000237 -0.000000153 0.000000201 20 6 -0.000000547 0.000002882 0.000000752 21 6 0.000000270 -0.000001592 0.000004264 22 6 0.000000538 -0.000003244 -0.000002103 23 6 -0.000000406 0.000001626 0.000000124 24 6 0.000000163 -0.000000773 -0.000001512 25 6 0.000000067 0.000000583 0.000005721 26 6 0.000000406 -0.000001834 -0.000001998 27 6 -0.000000163 0.000000999 -0.000000997 28 6 0.000000152 -0.000001056 -0.000001814 29 6 -0.000000210 0.000001600 -0.000000529 30 6 0.000000005 0.000000697 -0.000001175 31 6 -0.000000626 0.000001181 -0.000000587 32 1 0.000000218 -0.000001354 -0.000002201 33 1 0.000000304 -0.000001534 0.000001622 34 1 0.000000492 -0.000002595 0.000001086 35 1 -0.000000434 0.000002191 -0.000002734 36 1 -0.000000366 0.000001771 -0.000003062 37 1 -0.000000246 0.000000715 -0.000004449 38 1 -0.000000320 0.000001794 0.000001933 39 1 -0.000000566 0.000003418 0.000000822 40 1 0.000000160 -0.000001184 -0.000000199 41 1 -0.000000736 0.000004262 0.000000956 42 1 0.000000609 -0.000002865 0.000003775 43 1 0.000000720 -0.000004396 -0.000002344 44 1 -0.000000130 0.000001635 0.000006615 45 1 0.000000469 -0.000003110 -0.000002678 46 1 -0.000000311 0.000001654 -0.000000444 47 1 0.000000256 -0.000001869 -0.000002188 48 1 -0.000000538 0.000002939 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006615 RMS 0.000001828 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 0.000000046 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 121 DE= -1.73D-11 DEPred=-5.96D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00121 0.00272 0.00470 0.00482 0.00672 Eigenvalues --- 0.00738 0.00896 0.01270 0.01472 0.01504 Eigenvalues --- 0.01698 0.01878 0.01964 0.02061 0.02101 Eigenvalues --- 0.02147 0.02157 0.02162 0.02191 0.02211 Eigenvalues --- 0.02214 0.02218 0.02237 0.02246 0.02256 Eigenvalues --- 0.02274 0.02277 0.02289 0.02333 0.02473 Eigenvalues --- 0.02520 0.02603 0.02698 0.03639 0.03889 Eigenvalues --- 0.04992 0.05252 0.05346 0.05614 0.05616 Eigenvalues --- 0.05708 0.06005 0.06538 0.06632 0.07000 Eigenvalues --- 0.07579 0.08427 0.08562 0.09326 0.12399 Eigenvalues --- 0.14503 0.15427 0.15504 0.15879 0.15980 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16020 Eigenvalues --- 0.16025 0.16115 0.16226 0.16490 0.16968 Eigenvalues --- 0.17347 0.19310 0.20603 0.21924 0.22152 Eigenvalues --- 0.22822 0.22962 0.23297 0.23928 0.24065 Eigenvalues --- 0.24292 0.24727 0.24837 0.25012 0.25263 Eigenvalues --- 0.25469 0.25888 0.26154 0.26571 0.27308 Eigenvalues --- 0.28553 0.29006 0.29819 0.31267 0.32338 Eigenvalues --- 0.32695 0.33257 0.34192 0.34516 0.34525 Eigenvalues --- 0.34604 0.34659 0.34834 0.35042 0.35128 Eigenvalues --- 0.35490 0.35524 0.35567 0.35638 0.35682 Eigenvalues --- 0.35760 0.35922 0.36060 0.36164 0.36401 Eigenvalues --- 0.36600 0.40543 0.41709 0.42072 0.42602 Eigenvalues --- 0.43085 0.43625 0.44434 0.46019 0.46513 Eigenvalues --- 0.46778 0.47067 0.47561 0.47833 0.48039 Eigenvalues --- 0.48528 0.49167 0.49658 0.50232 0.52421 Eigenvalues --- 0.52722 0.53635 0.55509 0.56496 0.61728 Eigenvalues --- 0.64560 0.65578 1.29698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.73385055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70944 0.29056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 0.00000 -0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 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D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.780366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700852 2.596263 2 9 0 -3.549674 -1.000767 1.766267 3 9 0 -6.991785 -0.957085 -1.399300 4 8 0 -0.814821 0.236782 -1.265378 5 7 0 -2.119592 2.019196 0.700775 6 7 0 1.555882 -1.052526 0.249823 7 7 0 -1.849181 2.725841 -0.421463 8 7 0 -3.659200 3.572158 0.623326 9 7 0 8.633515 0.989638 -1.670692 10 6 0 -1.514224 -0.222242 -0.134397 11 6 0 -0.878655 -1.580649 0.289027 12 6 0 -1.367568 0.817617 1.004280 13 6 0 -2.998773 -0.433040 -0.467699 14 6 0 -0.818994 -2.561781 -0.886251 15 6 0 0.489611 -1.408107 0.897908 16 6 0 -3.943028 -0.806606 0.487178 17 6 0 -3.470914 -0.247077 -1.766969 18 6 0 2.659178 -0.984086 1.074754 19 6 0 -5.286091 -0.989008 0.207887 20 6 0 -4.810044 -0.419439 -2.100334 21 6 0 -3.204272 2.529779 1.300457 22 6 0 2.417782 -1.300054 2.383197 23 6 0 -5.695324 -0.787504 -1.100860 24 6 0 3.954259 -0.573952 0.498318 25 6 0 -2.799548 3.644627 -0.422034 26 6 0 5.152435 -0.726698 1.207236 27 6 0 3.990777 -0.016992 -0.785922 28 6 0 6.357920 -0.324177 0.655468 29 6 0 5.190853 0.387032 -1.349282 30 6 0 6.380039 0.235795 -0.627381 31 6 0 7.626277 0.652414 -1.204478 32 1 0 -1.530046 -1.997421 1.061961 33 1 0 -0.313472 1.081801 1.108074 34 1 0 -1.735789 0.429449 1.952776 35 1 0 -0.160515 -2.178900 -1.666697 36 1 0 -1.815201 -2.714693 -1.308013 37 1 0 -0.436349 -3.526933 -0.546310 38 1 0 -1.012982 1.183529 -1.365878 39 1 0 -2.758175 0.034142 -2.532315 40 1 0 -5.982964 -1.275874 0.984904 41 1 0 -5.163921 -0.272642 -3.113429 42 1 0 -3.613710 2.120683 2.212653 43 1 0 3.102715 -1.306847 3.218048 44 1 0 -2.867081 4.390569 -1.200688 45 1 0 5.152900 -1.174287 2.194795 46 1 0 3.064530 0.097324 -1.336266 47 1 0 7.280889 -0.447242 1.210405 48 1 0 5.210543 0.819922 -2.342970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755592 4.676628 0.000000 4 O 4.599722 4.266360 6.292705 0.000000 5 N 5.073775 3.507219 6.083323 2.957226 0.000000 6 N 2.560109 5.326254 8.705822 3.094896 4.811231 7 N 5.960519 4.643861 6.400506 2.824449 1.353472 8 N 7.159356 4.714865 5.975883 4.773094 2.188169 9 N 9.347971 12.814230 15.748440 9.486944 11.059527 10 C 3.851013 2.891658 5.669537 1.406765 2.467392 11 C 2.834447 3.106903 6.372569 2.392343 3.829927 12 C 3.663067 2.940873 6.368562 2.407125 1.449637 13 C 5.014883 2.369897 4.133600 2.419629 2.855127 14 C 3.920846 4.114514 6.398563 2.824130 5.019517 15 C 1.745011 4.151601 7.839124 3.014467 4.311984 16 C 5.234334 1.352219 3.588365 3.734407 3.369822 17 C 6.251444 3.613587 3.610516 2.746005 3.612730 18 C 2.534318 6.247264 9.963069 4.362958 5.656518 19 C 6.542725 2.333202 2.343813 4.864703 4.395332 20 C 7.400214 4.108172 2.353828 4.133955 4.586031 21 C 5.943035 3.577854 5.813103 4.189371 1.340465 22 C 1.715536 6.006722 10.147160 5.111134 5.868196 23 C 7.497858 3.587439 1.341132 4.989543 4.889715 24 C 3.981576 7.622262 11.115918 5.148984 6.607350 25 C 7.097800 5.189512 6.301242 4.032838 2.089274 26 C 4.705541 8.724352 12.422930 6.530716 7.789660 27 C 4.968965 8.021215 11.039777 4.836120 6.610064 28 C 6.079533 9.992600 13.521733 7.446646 8.795547 29 C 6.287213 9.382401 12.256664 6.008139 7.765906 30 C 6.759384 10.288724 13.447100 7.223091 8.785684 31 C 8.190407 11.681618 14.707691 8.451543 10.023973 32 H 2.775224 2.359716 6.080353 3.304500 4.075688 33 H 3.334290 3.904268 7.419154 2.568790 2.075252 34 H 3.346361 2.317431 6.386266 3.352883 2.059637 35 H 4.388046 4.965847 6.944824 2.534697 5.202587 36 H 4.787521 3.923918 5.467590 3.116694 5.151464 37 H 3.827494 4.628425 7.092634 3.850436 5.928581 38 H 5.212840 4.584353 6.350545 0.972470 2.488771 39 H 6.458631 4.491695 4.493296 2.328694 3.847219 40 H 6.949124 2.570430 2.608405 5.836232 5.085652 41 H 8.353043 5.191087 2.597650 4.752838 5.391531 42 H 5.823251 3.153857 5.824968 4.845572 2.128019 43 H 2.452410 6.815837 11.105907 6.150690 6.683690 44 H 8.043789 6.191548 6.756481 4.633563 3.130130 45 H 4.439175 8.714846 12.667204 7.041137 8.082052 46 H 4.898315 7.387775 10.111638 3.882504 5.892219 47 H 6.780116 10.858934 14.518254 8.493403 9.732013 48 H 7.108272 9.845920 12.367097 6.148680 8.027050 6 7 8 9 10 6 N 0.000000 7 N 5.130413 0.000000 8 N 6.980278 2.254773 0.000000 9 N 7.612601 10.698686 12.768820 0.000000 10 C 3.203521 2.980905 4.424086 10.334672 0.000000 11 C 2.491470 4.471306 5.864691 10.046305 1.558366 12 C 3.551507 2.430230 3.603360 10.354067 1.549000 13 C 4.652256 3.361878 4.203345 11.780549 1.536038 14 C 3.034560 5.407057 6.926096 10.128072 2.553835 15 C 1.297454 4.929525 6.487763 8.869614 2.547015 16 C 5.509522 4.205711 4.390065 12.886129 2.574282 17 C 5.475845 3.643987 4.509492 12.167823 2.548439 18 C 1.379295 6.027232 7.802887 6.864820 4.411319 19 C 6.842397 5.099856 4.860412 14.184482 3.864204 20 C 6.815354 4.634447 4.967455 13.524029 3.842684 21 C 6.049447 2.199937 1.323639 12.301746 3.533934 22 C 2.314179 6.502379 7.985318 7.766082 4.791725 23 C 7.380690 5.253379 5.111289 14.449864 4.328414 24 C 2.458250 6.739032 8.670099 5.389328 5.516188 25 C 6.440839 1.321879 1.355371 11.803518 4.085030 26 C 3.736040 7.974667 9.821711 4.831790 6.819002 27 C 2.841445 6.462281 8.566804 4.832301 5.547220 28 C 4.873869 8.821502 10.748262 3.509339 7.912327 29 C 4.224035 7.476160 9.610393 3.509752 6.841434 30 C 5.069689 8.600163 10.652789 2.595174 7.922892 31 C 6.470819 9.731214 11.799481 1.160001 9.244396 32 H 3.327965 4.961008 5.978788 10.940196 2.140744 33 H 2.964192 2.720433 4.198899 9.369024 2.164733 34 H 3.991415 3.305039 3.917086 10.998445 2.197745 35 H 2.808520 5.334668 7.110532 9.347438 2.830014 36 H 4.068643 5.512398 6.830439 11.091856 2.771330 37 H 3.274982 6.411620 7.883649 10.194414 3.500353 38 H 3.769548 1.992455 4.082273 9.653259 1.934937 39 H 5.247116 3.539380 4.825710 11.464116 2.713514 40 H 7.577891 5.922816 5.388323 15.027514 4.725739 41 H 7.554828 5.217765 5.568663 13.929970 4.711417 42 H 6.375472 3.227746 2.152861 12.897835 3.925021 43 H 3.356744 7.350503 8.732741 7.730677 5.807873 44 H 7.161974 2.101102 2.150413 12.002122 4.923944 45 H 4.090999 8.431189 10.131700 5.633759 7.126154 46 H 2.472621 5.647170 7.818121 5.649925 4.744639 47 H 5.836504 9.802532 11.669866 3.492125 8.900175 48 H 4.856458 7.560716 9.749157 3.492491 7.154467 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528180 0.000000 14 C 1.532141 3.910930 3.075413 0.000000 15 C 1.507534 2.900737 3.870977 2.495322 0.000000 16 C 3.166826 3.088445 1.393901 3.837517 4.492081 17 C 3.567259 3.638332 1.394849 3.628526 4.912771 18 C 3.672808 4.412004 5.890265 4.293290 2.217677 19 C 4.447709 4.387820 2.448947 4.860629 5.831853 20 C 4.744815 4.797872 2.438521 4.689574 6.168732 21 C 4.829814 2.528380 3.456429 6.032846 5.414219 22 C 3.915454 4.551353 6.182103 4.770531 2.436310 23 C 5.075546 5.073215 2.792477 5.193526 6.529444 24 C 4.941083 5.523975 7.021232 5.352798 3.585983 25 C 5.612392 3.475187 4.082786 6.531278 6.171785 26 C 6.160064 6.703471 8.326694 6.588489 4.722492 27 C 5.226080 5.710802 7.009150 5.442419 4.126579 28 C 7.353979 7.817194 9.424492 7.674103 5.972498 29 C 6.587469 6.981228 8.277662 6.710303 5.511267 30 C 7.538429 7.938907 9.403986 7.727841 6.302862 31 C 8.919136 9.262567 10.705734 9.041843 7.719960 32 H 1.093361 2.820313 2.635205 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184325 2.624644 34 H 2.746495 1.088993 2.863165 4.224695 3.072745 35 H 2.167598 4.191683 3.541375 1.090545 2.755718 36 H 2.171107 4.245502 2.704240 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726278 38 H 3.224505 2.424309 2.713556 3.780875 3.754875 39 H 3.755012 3.880094 2.130443 3.634387 4.939092 40 H 5.160533 5.068033 3.424298 5.641043 6.474510 41 H 5.625930 5.705829 3.422496 5.392482 7.024423 42 H 4.988058 2.864141 3.752857 6.272090 5.569395 43 H 4.950297 5.421950 7.181673 5.813771 3.495943 44 H 6.467498 4.458297 4.880760 7.254564 7.021121 45 H 6.338512 6.921091 8.607444 6.861596 4.845911 46 H 4.583217 5.063642 6.148117 4.728120 3.726670 47 H 8.289252 8.742891 10.415742 8.629910 6.866030 48 H 7.054678 7.380761 8.513485 7.064932 6.144478 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796808 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512642 4.146219 6.839462 4.231967 4.779306 22 C 6.655696 7.280754 1.367527 8.011142 8.550965 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900721 7.769914 1.475711 9.254226 9.142750 25 C 4.684836 4.171923 7.311843 5.296251 4.834813 26 C 9.124271 9.134444 2.510006 10.489534 10.501686 27 C 8.074004 7.529424 2.484058 9.380446 8.907530 28 C 10.313612 10.123246 3.780472 11.671560 11.503344 29 C 9.392824 8.694985 3.763681 10.681041 10.061432 30 C 10.435256 9.928398 4.269682 11.759950 11.305612 31 C 11.783007 11.147785 5.704832 13.092681 12.514531 32 H 2.751526 3.851431 4.310059 3.981735 4.821672 33 H 4.138269 4.472273 3.620172 5.461275 5.724225 34 H 2.923648 4.159910 4.699440 4.202536 5.157456 35 H 4.563965 3.834154 4.110206 5.585825 4.990177 36 H 3.375078 3.006851 5.356551 4.162093 3.855522 37 H 4.556872 4.632068 4.321598 5.525385 5.585761 38 H 3.997452 2.872096 4.913247 5.045405 4.186479 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413904 4.632934 7.091088 4.060311 5.146386 43 H 7.573004 8.317819 2.212377 8.918193 9.575199 44 H 5.569307 4.710949 8.037667 6.064284 5.265039 45 H 9.262130 9.535484 2.740313 10.628013 10.875577 46 H 7.297117 6.558669 2.673345 8.561391 7.928415 47 H 11.252933 11.158229 4.654762 12.618539 12.536044 48 H 9.718189 8.765726 4.630847 10.952554 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888211 0.000000 23 C 4.793332 8.844425 0.000000 24 C 7.843542 2.537864 9.783529 0.000000 25 C 2.091330 7.716199 5.337613 8.016069 0.000000 26 C 8.969274 3.031492 11.090757 1.400543 9.219383 27 C 7.912507 3.763492 9.721802 1.400290 7.723237 28 C 9.999830 4.411583 12.189342 2.421708 10.038507 29 C 9.060387 4.946471 10.952174 2.422041 8.678608 30 C 10.041810 5.207868 12.127890 2.794155 9.794239 31 C 11.273863 6.619060 13.399595 4.229327 10.874897 32 H 4.832748 4.221059 4.846776 5.693993 5.970476 33 H 3.238885 3.841735 6.110485 4.618101 3.884569 34 H 2.644494 4.519800 5.146221 5.958096 4.136263 35 H 6.343510 4.880740 5.735004 4.918791 6.513612 36 H 6.019811 5.791751 4.337318 6.413445 6.495756 37 H 6.910551 4.656937 5.955571 5.393402 7.551916 38 H 3.704523 5.656314 5.087193 5.589047 3.184284 39 H 4.595362 7.261740 3.369126 7.389945 4.182177 40 H 4.722678 8.516357 2.161401 9.973859 6.027017 41 H 5.583563 9.420758 2.144272 9.812069 5.308377 42 H 1.080324 6.936096 4.875453 8.214266 3.150689 43 H 7.627250 1.079887 9.814692 2.942651 8.520798 44 H 3.135597 8.553199 5.900963 8.606031 1.080414 45 H 9.184894 2.744482 11.344378 2.162215 9.659770 46 H 7.222675 4.025587 8.807576 2.146609 6.914231 47 H 10.899971 5.074695 13.184833 3.404348 11.001066 48 H 9.327770 5.884765 11.093449 3.405004 8.708072 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803778 6.149493 8.073722 7.527961 8.391101 33 H 5.758180 4.829196 6.832942 6.067858 6.966393 34 H 7.024253 6.363437 8.231590 7.673575 8.518297 35 H 6.212552 4.762650 7.163967 5.943222 7.049097 36 H 7.669847 6.423360 8.738977 7.662062 8.736739 37 H 6.492360 5.654781 7.606839 6.901397 7.786388 38 H 6.948543 5.178340 7.790328 6.254778 7.490016 39 H 8.782987 6.971432 9.664033 8.044324 9.336830 40 H 11.151149 10.207650 12.381909 11.535505 12.558999 41 H 11.193815 9.449399 12.122708 10.524672 11.819558 42 H 9.271663 8.449221 10.384391 9.654702 10.559054 43 H 2.929384 4.299321 4.257795 5.300005 5.282795 44 H 9.813111 8.162650 10.524960 8.998928 10.153820 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280814 3.311161 0.000000 34 H 9.882623 2.593373 1.778221 0.000000 35 H 8.298440 3.058451 4.284264 4.731337 0.000000 36 H 10.024452 2.492502 4.744052 4.530417 1.775871 37 H 9.105277 2.474291 4.898216 4.856639 1.774414 38 H 8.657074 4.034873 2.572956 3.479160 3.481826 39 H 10.487242 4.307479 4.508502 4.617097 3.520609 40 H 13.918445 4.511656 6.141411 4.677970 6.461220 41 H 12.964913 5.797739 6.571335 6.157228 5.546253 42 H 11.839337 4.756525 3.631933 2.540551 6.742427 43 H 6.622692 5.156363 4.672041 5.294030 5.938844 44 H 11.139317 6.907508 4.774856 5.187931 7.120434 45 H 4.583611 6.828077 6.012663 7.077045 6.644752 46 H 4.597284 5.590133 4.284261 5.828479 3.961224 47 H 2.675854 8.947495 7.747436 9.089564 8.163996 48 H 2.675816 8.060182 6.518668 8.176639 6.188581 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980331 4.815875 0.000000 39 H 3.153444 4.692159 2.393191 0.000000 40 H 4.969700 6.178740 6.022919 4.948357 0.000000 41 H 4.520737 6.287324 4.733356 2.493877 4.298097 42 H 6.245845 7.042945 4.521939 5.253601 4.319413 43 H 6.830311 5.623535 6.644796 8.319553 9.356145 44 H 7.183503 8.308039 3.708110 4.556703 6.825988 45 H 7.949650 6.654945 7.500386 9.294674 11.201858 46 H 5.632053 5.100532 4.219813 5.944613 9.440903 47 H 9.706833 8.492720 8.836568 10.724853 13.291624 48 H 7.932574 7.349185 6.310245 8.009605 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041383 0.000000 43 H 10.463959 7.607178 0.000000 44 H 5.538916 4.166622 9.360783 0.000000 45 H 11.637310 9.365394 2.295185 10.335232 0.000000 46 H 8.426303 7.828646 4.766019 7.323547 4.294959 47 H 13.175708 11.237928 4.714519 11.497786 2.454782 48 H 10.460249 10.015644 6.315933 8.905187 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833805 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974425612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553266727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2062 123. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003565 -0.000002246 2 9 0.000000408 -0.000002282 -0.000000340 3 9 -0.000000296 0.000002028 0.000000489 4 8 -0.000000270 0.000001653 0.000000660 5 7 0.000000273 -0.000000891 0.000003278 6 7 0.000000136 -0.000000327 -0.000001710 7 7 -0.000000111 0.000000542 0.000004121 8 7 0.000000316 -0.000000696 0.000005804 9 7 -0.000000370 0.000001932 -0.000000561 10 6 0.000000012 0.000000196 0.000000072 11 6 -0.000000035 -0.000000398 -0.000001837 12 6 0.000000252 -0.000001355 0.000001544 13 6 -0.000000055 0.000000673 0.000000351 14 6 -0.000000264 0.000001167 -0.000003093 15 6 0.000000130 -0.000001239 -0.000001850 16 6 -0.000000021 -0.000000576 -0.000000114 17 6 -0.000000436 0.000002402 0.000000557 18 6 0.000000272 -0.000001546 -0.000001809 19 6 0.000000071 -0.000000143 0.000000040 20 6 -0.000000540 0.000002884 0.000000686 21 6 0.000000323 -0.000001636 0.000004241 22 6 0.000000513 -0.000003266 -0.000002212 23 6 -0.000000303 0.000001586 0.000000399 24 6 0.000000099 -0.000000798 -0.000001556 25 6 0.000000033 0.000000591 0.000005597 26 6 0.000000162 -0.000001796 -0.000002043 27 6 -0.000000194 0.000000843 -0.000000760 28 6 0.000000177 -0.000001113 -0.000001669 29 6 -0.000000399 0.000001622 -0.000000664 30 6 -0.000000196 0.000000602 -0.000001035 31 6 -0.000000078 0.000001416 -0.000000880 32 1 0.000000191 -0.000001403 -0.000002172 33 1 0.000000320 -0.000001498 0.000001633 34 1 0.000000476 -0.000002595 0.000001129 35 1 -0.000000439 0.000002195 -0.000002745 36 1 -0.000000364 0.000001766 -0.000003057 37 1 -0.000000220 0.000000708 -0.000004462 38 1 -0.000000294 0.000001803 0.000001933 39 1 -0.000000562 0.000003412 0.000000791 40 1 0.000000201 -0.000001164 -0.000000196 41 1 -0.000000711 0.000004244 0.000000961 42 1 0.000000622 -0.000002869 0.000003784 43 1 0.000000700 -0.000004415 -0.000002360 44 1 -0.000000145 0.000001642 0.000006632 45 1 0.000000495 -0.000003066 -0.000002661 46 1 -0.000000287 0.000001636 -0.000000480 47 1 0.000000302 -0.000001825 -0.000002162 48 1 -0.000000500 0.000002919 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000053 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 122 DE= 3.23D-11 DEPred=-6.78D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00218 0.00277 0.00427 0.00478 0.00648 Eigenvalues --- 0.00735 0.00895 0.01265 0.01480 0.01506 Eigenvalues --- 0.01688 0.01872 0.01965 0.02061 0.02101 Eigenvalues --- 0.02147 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02216 0.02235 0.02248 0.02257 Eigenvalues --- 0.02276 0.02278 0.02290 0.02333 0.02473 Eigenvalues --- 0.02518 0.02609 0.02699 0.03648 0.03890 Eigenvalues --- 0.04996 0.05253 0.05372 0.05616 0.05624 Eigenvalues --- 0.05710 0.05996 0.06534 0.06625 0.06926 Eigenvalues --- 0.07591 0.08428 0.08575 0.09318 0.12405 Eigenvalues --- 0.14499 0.15383 0.15466 0.15879 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16025 0.16110 0.16217 0.16473 0.16943 Eigenvalues --- 0.17358 0.19284 0.20561 0.21919 0.22139 Eigenvalues --- 0.22824 0.22959 0.23282 0.23915 0.24079 Eigenvalues --- 0.24246 0.24720 0.24837 0.25006 0.25265 Eigenvalues --- 0.25528 0.25889 0.26164 0.26542 0.27307 Eigenvalues --- 0.28548 0.29007 0.29815 0.31268 0.32283 Eigenvalues --- 0.32695 0.33277 0.34177 0.34516 0.34525 Eigenvalues --- 0.34600 0.34663 0.34833 0.35055 0.35128 Eigenvalues --- 0.35490 0.35527 0.35566 0.35638 0.35682 Eigenvalues --- 0.35758 0.35910 0.36059 0.36155 0.36393 Eigenvalues --- 0.36594 0.40506 0.41701 0.42129 0.42595 Eigenvalues --- 0.43105 0.43612 0.44349 0.46018 0.46508 Eigenvalues --- 0.46764 0.46985 0.47559 0.47833 0.48013 Eigenvalues --- 0.48416 0.49148 0.49626 0.50208 0.52399 Eigenvalues --- 0.52597 0.53621 0.55454 0.56471 0.61661 Eigenvalues --- 0.64478 0.65574 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.01570010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18013462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 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0.00000 1.20371 D48 -3.07180 0.00000 0.00000 0.00001 0.00001 -3.07179 D49 0.06329 0.00000 0.00000 0.00001 0.00001 0.06330 D50 1.14850 -0.00000 0.00000 0.00001 0.00001 1.14850 D51 -1.99960 -0.00000 0.00000 0.00001 0.00001 -1.99959 D52 -0.97020 0.00000 0.00000 0.00001 0.00001 -0.97020 D53 2.16488 0.00000 0.00000 0.00001 0.00001 2.16489 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98384 -0.00000 0.00000 -0.00000 -0.00000 -0.98384 D56 -3.07149 -0.00000 0.00000 -0.00000 -0.00000 -3.07149 D57 -1.07261 0.00000 0.00000 -0.00000 -0.00000 -1.07261 D58 3.10818 0.00000 0.00000 -0.00000 -0.00000 3.10818 D59 1.02053 0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.12418 0.00000 0.00000 -0.00000 -0.00000 -3.12418 D61 1.05661 0.00000 0.00000 -0.00000 -0.00000 1.05661 D62 -1.03104 0.00000 0.00000 -0.00000 -0.00000 -1.03104 D63 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 D64 -1.22241 0.00000 0.00000 -0.00000 -0.00000 -1.22241 D65 -2.17095 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92621 -0.00000 0.00000 -0.00005 -0.00005 -2.92626 D90 0.21701 -0.00000 0.00000 -0.00006 -0.00006 0.21695 D91 0.23004 -0.00000 0.00000 -0.00006 -0.00006 0.22998 D92 -2.90993 -0.00000 0.00000 -0.00006 -0.00006 -2.90999 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.233083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700866 2.596252 2 9 0 -3.549676 -1.000760 1.766265 3 9 0 -6.991787 -0.957086 -1.399303 4 8 0 -0.814824 0.236788 -1.265383 5 7 0 -2.119590 2.019193 0.700785 6 7 0 1.555881 -1.052527 0.249816 7 7 0 -1.849193 2.725839 -0.421455 8 7 0 -3.659182 3.572172 0.623373 9 7 0 8.633516 0.989636 -1.670688 10 6 0 -1.514225 -0.222241 -0.134403 11 6 0 -0.878657 -1.580651 0.289013 12 6 0 -1.367564 0.817612 1.004280 13 6 0 -2.998775 -0.433037 -0.467703 14 6 0 -0.818994 -2.561775 -0.886271 15 6 0 0.489608 -1.408113 0.897897 16 6 0 -3.943030 -0.806601 0.487175 17 6 0 -3.470916 -0.247079 -1.766974 18 6 0 2.659175 -0.984089 1.074750 19 6 0 -5.286094 -0.989003 0.207884 20 6 0 -4.810045 -0.419442 -2.100338 21 6 0 -3.204252 2.529786 1.300491 22 6 0 2.417777 -1.300064 2.383190 23 6 0 -5.695326 -0.787504 -1.100864 24 6 0 3.954257 -0.573954 0.498317 25 6 0 -2.799550 3.644635 -0.422004 26 6 0 5.152425 -0.726640 1.207261 27 6 0 3.990785 -0.017051 -0.785948 28 6 0 6.357910 -0.324120 0.655495 29 6 0 5.190862 0.386971 -1.349307 30 6 0 6.380039 0.235794 -0.627380 31 6 0 7.626278 0.652413 -1.204475 32 1 0 -1.530049 -1.997428 1.061944 33 1 0 -0.313468 1.081795 1.108069 34 1 0 -1.735780 0.429439 1.952775 35 1 0 -0.160514 -2.178888 -1.666714 36 1 0 -1.815200 -2.714686 -1.308034 37 1 0 -0.436347 -3.526929 -0.546336 38 1 0 -1.012991 1.183534 -1.365881 39 1 0 -2.758177 0.034138 -2.532321 40 1 0 -5.982966 -1.275867 0.984902 41 1 0 -5.163922 -0.272649 -3.113434 42 1 0 -3.613676 2.120691 2.212694 43 1 0 3.102707 -1.306864 3.218044 44 1 0 -2.867091 4.390580 -1.200655 45 1 0 5.152884 -1.174181 2.194842 46 1 0 3.064545 0.097221 -1.336312 47 1 0 7.280872 -0.447138 1.210454 48 1 0 5.210559 0.819816 -2.343015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599724 4.266360 6.292705 0.000000 5 N 5.073770 3.507208 6.083331 2.957228 0.000000 6 N 2.560109 5.326257 8.705822 3.094901 4.811229 7 N 5.960521 4.643845 6.400499 2.824448 1.353472 8 N 7.159346 4.714859 5.975923 4.773108 2.188169 9 N 9.347973 12.814230 15.748443 9.486949 11.059528 10 C 3.851012 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106911 6.372567 2.392343 3.829927 12 C 3.663063 2.940869 6.368567 2.407124 1.449637 13 C 5.014880 2.369897 4.133600 2.419628 2.855129 14 C 3.920847 4.114528 6.398563 2.824128 5.019518 15 C 1.745011 4.151604 7.839122 3.014469 4.311982 16 C 5.234331 1.352219 3.588365 3.734407 3.369818 17 C 6.251440 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247264 9.963068 4.362962 5.656513 19 C 6.542720 2.333202 2.343813 4.864703 4.395332 20 C 7.400209 4.108172 2.353828 4.133954 4.586042 21 C 5.943023 3.577850 5.813139 4.189382 1.340465 22 C 1.715535 6.006719 10.147156 5.111136 5.868189 23 C 7.497853 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622261 11.115918 5.148988 6.607346 25 C 7.097797 5.189499 6.301254 4.032846 2.089274 26 C 4.705541 8.724345 12.422929 6.530714 7.789628 27 C 4.968968 8.021224 11.039781 4.836132 6.610094 28 C 6.079533 9.992593 13.521733 7.446645 8.795520 29 C 6.287216 9.382408 12.256668 6.008150 7.765933 30 C 6.759386 10.288724 13.447102 7.223096 8.785683 31 C 8.190409 11.681619 14.707694 8.451548 10.023973 32 H 2.775224 2.359727 6.080348 3.304500 4.075688 33 H 3.334290 3.904266 7.419157 2.568788 2.075252 34 H 3.346351 2.317428 6.386273 3.352882 2.059637 35 H 4.388048 4.965858 6.944825 2.534695 5.202587 36 H 4.787521 3.923934 5.467590 3.116692 5.151467 37 H 3.827495 4.628441 7.092632 3.850434 5.928582 38 H 5.212845 4.584348 6.350541 0.972470 2.488774 39 H 6.458627 4.491695 4.493296 2.328694 3.847235 40 H 6.949120 2.570430 2.608405 5.836232 5.085648 41 H 8.353037 5.191087 2.597651 4.752838 5.391546 42 H 5.823233 3.153862 5.825020 4.845584 2.128019 43 H 2.452408 6.815832 11.105901 6.150694 6.683683 44 H 8.043789 6.191533 6.756487 4.633571 3.130130 45 H 4.439173 8.714833 12.667203 7.041132 8.081999 46 H 4.898319 7.387792 10.111644 3.882527 5.892283 47 H 6.780115 10.858923 14.518253 8.493399 9.731970 48 H 7.108275 9.845933 12.367102 6.148696 8.027098 6 7 8 9 10 6 N 0.000000 7 N 5.130418 0.000000 8 N 6.980277 2.254773 0.000000 9 N 7.612600 10.698700 12.768815 0.000000 10 C 3.203522 2.980902 4.424097 10.334674 0.000000 11 C 2.491470 4.471304 5.864700 10.046304 1.558366 12 C 3.551502 2.430230 3.603360 10.354064 1.549000 13 C 4.652257 3.361871 4.203366 11.780551 1.536038 14 C 3.034560 5.407054 6.926110 10.128069 2.553835 15 C 1.297454 4.929528 6.487762 8.869615 2.547015 16 C 5.509523 4.205698 4.390077 12.886131 2.574282 17 C 5.475845 3.643987 4.509532 12.167827 2.548439 18 C 1.379295 6.027237 7.802877 6.864821 4.411319 19 C 6.842398 5.099844 4.860432 14.184484 3.864204 20 C 6.815354 4.634446 4.967502 13.524032 3.842684 21 C 6.049443 2.199937 1.323639 12.301737 3.533945 22 C 2.314179 6.502382 7.985303 7.766085 4.791724 23 C 7.380690 5.253372 5.111326 14.449867 4.328415 24 C 2.458250 6.739039 8.670089 5.389329 5.516189 25 C 6.440843 1.321879 1.355371 11.803527 4.085034 26 C 3.736044 7.974647 9.821666 4.831790 6.818996 27 C 2.841439 6.462326 8.566837 4.832301 5.547229 28 C 4.873873 8.821486 10.748221 3.509339 7.912322 29 C 4.224031 7.476201 9.610423 3.509752 6.841442 30 C 5.069689 8.600175 10.652782 2.595174 7.922893 31 C 6.470819 9.731226 11.799475 1.160001 9.244397 32 H 3.327965 4.961006 5.978796 10.940196 2.140744 33 H 2.964186 2.720437 4.198894 9.369019 2.164732 34 H 3.991407 3.305040 3.917085 10.998437 2.197746 35 H 2.808521 5.334666 7.110546 9.347434 2.830014 36 H 4.068643 5.512394 6.830460 11.091852 2.771331 37 H 3.274981 6.411618 7.883662 10.194408 3.500353 38 H 3.769556 1.992456 4.082285 9.653269 1.934936 39 H 5.247116 3.539387 4.825754 11.464120 2.713514 40 H 7.577892 5.922801 5.388335 15.027515 4.725740 41 H 7.554827 5.217768 5.568718 13.929974 4.711417 42 H 6.375463 3.227746 2.152861 12.897816 3.925033 43 H 3.356744 7.350508 8.732723 7.730683 5.807871 44 H 7.161981 2.101102 2.150413 12.002138 4.923948 45 H 4.091009 8.431148 10.131628 5.633758 7.126143 46 H 2.472608 5.647249 7.818194 5.649925 4.744658 47 H 5.836509 9.802500 11.669803 3.492126 8.900166 48 H 4.856450 7.560782 9.749216 3.492492 7.154479 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166829 3.088445 1.393901 3.837525 4.492081 17 C 3.567254 3.638337 1.394849 3.628519 4.912768 18 C 3.672808 4.411997 5.890265 4.293292 2.217677 19 C 4.447711 4.387822 2.448947 4.860635 5.831853 20 C 4.744810 4.797878 2.438521 4.689568 6.168729 21 C 4.829821 2.528380 3.456451 6.032859 5.414216 22 C 3.915454 4.551346 6.182100 4.770532 2.436309 23 C 5.075544 5.073219 2.792477 5.193526 6.529442 24 C 4.941083 5.523969 7.021233 5.352798 3.585983 25 C 5.612396 3.475188 4.082792 6.531285 6.171788 26 C 6.160069 6.703445 8.326690 6.588508 4.722496 27 C 5.226074 5.710821 7.009157 5.442395 4.126575 28 C 7.353984 7.817171 9.424489 7.674119 5.972501 29 C 6.587464 6.981244 8.277668 6.710281 5.511264 30 C 7.538429 7.938903 9.403988 7.727839 6.302862 31 C 8.919136 9.262563 10.705736 9.041840 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624642 34 H 2.746494 1.088993 2.863169 4.224694 3.072738 35 H 2.167598 4.191681 3.541377 1.090545 2.755718 36 H 2.171107 4.245503 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726277 38 H 3.224505 2.424311 2.713552 3.780873 3.754881 39 H 3.755005 3.880100 2.130443 3.634374 4.939088 40 H 5.160536 5.068033 3.424298 5.641052 6.474510 41 H 5.625923 5.705836 3.422496 5.392472 7.024418 42 H 4.988067 2.864140 3.752886 6.272107 5.569389 43 H 4.950297 5.421943 7.181670 5.813771 3.495943 44 H 6.467502 4.458298 4.880763 7.254570 7.021125 45 H 6.338524 6.921049 8.607438 6.861633 4.845919 46 H 4.583205 5.063687 6.148131 4.728073 3.726663 47 H 8.289259 8.742857 10.415736 8.629935 6.866034 48 H 7.054669 7.380792 8.513496 7.064897 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796807 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512656 4.146255 6.839449 4.231989 4.779347 22 C 6.655693 7.280751 1.367527 8.011138 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900721 7.769915 1.475711 9.254226 9.142750 25 C 4.684833 4.171943 7.311843 5.296250 4.834834 26 C 9.124266 9.134443 2.510007 10.489531 10.501686 27 C 8.074011 7.529429 2.484058 9.380452 8.907534 28 C 10.313607 10.123246 3.780473 11.671557 11.503345 29 C 9.392831 8.694990 3.763681 10.681046 10.061436 30 C 10.435257 9.928401 4.269683 11.759951 11.305615 31 C 11.783008 11.147788 5.704832 13.092683 12.514535 32 H 2.751529 3.851423 4.310060 3.981735 4.821664 33 H 4.138269 4.472276 3.620165 5.461277 5.724229 34 H 2.923651 4.159917 4.699428 4.202541 5.157464 35 H 4.563972 3.834149 4.110208 5.585831 4.990173 36 H 3.375089 3.006843 5.356553 4.162102 3.855514 37 H 4.556880 4.632060 4.321598 5.525392 5.585753 38 H 3.997447 2.872093 4.913255 5.045400 4.186476 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413931 4.632976 7.091068 4.060349 5.146437 43 H 7.572999 8.317816 2.212377 8.918187 9.575195 44 H 5.569301 4.710966 8.037671 6.064279 5.265056 45 H 9.262122 9.535482 2.740315 10.628008 10.875577 46 H 7.297130 6.558678 2.673346 8.561401 7.928420 47 H 11.252926 11.158228 4.654763 12.618534 12.536044 48 H 9.718200 8.765734 4.630847 10.952563 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793367 8.844421 0.000000 24 C 7.843528 2.537865 9.783529 0.000000 25 C 2.091330 7.716195 5.337624 8.016071 0.000000 26 C 8.969228 3.031489 11.090755 1.400543 9.219352 27 C 7.912532 3.763498 9.721807 1.400290 7.723280 28 C 9.999787 4.411582 12.189341 2.421708 10.038481 29 C 9.060410 4.946476 10.952178 2.422041 8.678649 30 C 10.041799 5.207871 12.127893 2.794155 9.794245 31 C 11.273853 6.619063 13.399598 4.229328 10.874904 32 H 4.832756 4.221058 4.846771 5.693994 5.970478 33 H 3.238879 3.841730 6.110488 4.618093 3.884569 34 H 2.644493 4.519787 5.146229 5.958084 4.136263 35 H 6.343521 4.880742 5.735005 4.918792 6.513620 36 H 6.019830 5.791751 4.337318 6.413445 6.495764 37 H 6.910562 4.656939 5.955570 5.393401 7.551922 38 H 3.704533 5.656321 5.087188 5.589057 3.184292 39 H 4.595399 7.261738 3.369126 7.389947 4.182205 40 H 4.722694 8.516353 2.161401 9.973859 6.027011 41 H 5.583609 9.420754 2.144272 9.812070 5.308405 42 H 1.080324 6.936069 4.875503 8.214244 3.150689 43 H 7.627229 1.079887 9.814687 2.942653 8.520794 44 H 3.135597 8.553199 5.900969 8.606038 1.080414 45 H 9.184822 2.744473 11.344376 2.162216 9.659714 46 H 7.222737 4.025595 8.807583 2.146609 6.914313 47 H 10.899909 5.074692 13.184831 3.404348 11.001020 48 H 9.327818 5.884772 11.093455 3.405004 8.708142 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149488 8.073726 7.527956 8.391101 33 H 5.758148 4.829219 6.832914 6.067876 6.966387 34 H 7.024221 6.363451 8.231562 7.673586 8.518287 35 H 6.212574 4.762622 7.163985 5.943198 7.049095 36 H 7.669865 6.423338 8.738992 7.662042 8.736737 37 H 6.492388 5.654747 7.606860 6.901367 7.786384 38 H 6.948538 5.178369 7.790325 6.254804 7.490026 39 H 8.782988 6.971437 9.664034 8.044329 9.336833 40 H 11.151145 10.207656 12.381905 11.535510 12.559000 41 H 11.193816 9.449401 12.122710 10.524675 11.819561 42 H 9.271608 8.449238 10.384339 9.654715 10.559034 43 H 2.929377 4.299331 4.257792 5.300015 5.282801 44 H 9.813085 8.162699 10.524939 8.998977 10.153832 45 H 1.084255 3.402137 2.131733 3.872936 3.385096 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280809 3.311164 0.000000 34 H 9.882615 2.593374 1.778220 0.000000 35 H 8.298437 3.058451 4.284258 4.731335 0.000000 36 H 10.024449 2.492502 4.744051 4.530420 1.775870 37 H 9.105272 2.474292 4.898213 4.856638 1.774414 38 H 8.657084 4.034873 2.572958 3.479161 3.481824 39 H 10.487246 4.307470 4.508506 4.617104 3.520598 40 H 13.918446 4.511658 6.141412 4.677973 6.461228 41 H 12.964917 5.797730 6.571340 6.157236 5.546245 42 H 11.839318 4.756536 3.631924 2.540548 6.742441 43 H 6.622699 5.156362 4.672038 5.294016 5.938846 44 H 11.139331 6.907509 4.774857 5.187931 7.120442 45 H 4.583610 6.828088 6.012613 7.076997 6.644791 46 H 4.597284 5.590123 4.284316 5.828515 3.961167 47 H 2.675855 8.947501 7.747395 9.089524 8.164024 48 H 2.675816 8.060174 6.518703 8.176664 6.188541 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980326 4.815873 0.000000 39 H 3.153428 4.692145 2.393192 0.000000 40 H 4.969711 6.178750 6.022913 4.948357 0.000000 41 H 4.520724 6.287312 4.733353 2.493876 4.298097 42 H 6.245871 7.042959 4.521949 5.253641 4.319445 43 H 6.830311 5.623535 6.644804 8.319552 9.356139 44 H 7.183509 8.308045 3.708117 4.556730 6.825977 45 H 7.949685 6.654997 7.500372 9.294675 11.201850 46 H 5.632009 5.100468 4.219864 5.944620 9.440914 47 H 9.706858 8.492756 8.836558 10.724854 13.291617 48 H 7.932539 7.349136 6.310282 8.009612 11.864313 41 42 43 44 45 41 H 0.000000 42 H 6.041438 0.000000 43 H 10.463955 7.607145 0.000000 44 H 5.538941 4.166622 9.360783 0.000000 45 H 11.637312 9.365312 2.295163 10.335181 0.000000 46 H 8.426306 7.828698 4.766033 7.323636 4.294959 47 H 13.175711 11.237856 4.714511 11.497744 2.454781 48 H 10.460252 10.015682 6.315947 8.905267 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8967875125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8546716844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1995 883. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003463 -0.000002389 2 9 0.000000382 -0.000002262 -0.000000434 3 9 -0.000000368 0.000002029 0.000000483 4 8 -0.000000228 0.000001689 0.000000571 5 7 0.000000293 -0.000000985 0.000003405 6 7 0.000000110 -0.000000375 -0.000001583 7 7 0.000000034 0.000000626 0.000004066 8 7 0.000000268 -0.000000840 0.000005650 9 7 -0.000000402 0.000001947 -0.000000574 10 6 -0.000000062 0.000000224 0.000000238 11 6 0.000000076 -0.000000423 -0.000001737 12 6 0.000000236 -0.000001326 0.000001462 13 6 -0.000000132 0.000000689 0.000000120 14 6 -0.000000270 0.000001135 -0.000003141 15 6 0.000000142 -0.000001308 -0.000001784 16 6 0.000000065 -0.000000592 0.000000109 17 6 -0.000000410 0.000002418 0.000000596 18 6 0.000000139 -0.000001545 -0.000001869 19 6 0.000000058 -0.000000150 0.000000061 20 6 -0.000000522 0.000002876 0.000000708 21 6 0.000000329 -0.000001613 0.000004193 22 6 0.000000576 -0.000003269 -0.000002159 23 6 -0.000000227 0.000001606 0.000000342 24 6 0.000000147 -0.000000817 -0.000001556 25 6 -0.000000045 0.000000623 0.000005740 26 6 0.000000303 -0.000001756 -0.000002075 27 6 -0.000000175 0.000000920 -0.000000887 28 6 0.000000104 -0.000001131 -0.000001736 29 6 -0.000000334 0.000001599 -0.000000541 30 6 -0.000000169 0.000000635 -0.000001091 31 6 -0.000000154 0.000001355 -0.000000803 32 1 0.000000234 -0.000001404 -0.000002169 33 1 0.000000323 -0.000001521 0.000001624 34 1 0.000000462 -0.000002572 0.000001081 35 1 -0.000000445 0.000002184 -0.000002725 36 1 -0.000000379 0.000001764 -0.000003071 37 1 -0.000000234 0.000000706 -0.000004464 38 1 -0.000000295 0.000001825 0.000001934 39 1 -0.000000557 0.000003418 0.000000838 40 1 0.000000195 -0.000001175 -0.000000178 41 1 -0.000000737 0.000004252 0.000000962 42 1 0.000000581 -0.000002848 0.000003809 43 1 0.000000738 -0.000004405 -0.000002350 44 1 -0.000000138 0.000001627 0.000006624 45 1 0.000000488 -0.000003125 -0.000002645 46 1 -0.000000290 0.000001665 -0.000000452 47 1 0.000000290 -0.000001858 -0.000002186 48 1 -0.000000511 0.000002954 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000026 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.09D-11 DEPred=-2.23D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00218 0.00277 0.00427 0.00478 0.00648 Eigenvalues --- 0.00735 0.00895 0.01265 0.01480 0.01506 Eigenvalues --- 0.01688 0.01872 0.01965 0.02061 0.02101 Eigenvalues --- 0.02147 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02216 0.02235 0.02248 0.02257 Eigenvalues --- 0.02276 0.02278 0.02290 0.02333 0.02473 Eigenvalues --- 0.02518 0.02609 0.02699 0.03648 0.03890 Eigenvalues --- 0.04996 0.05253 0.05372 0.05616 0.05624 Eigenvalues --- 0.05710 0.05996 0.06534 0.06625 0.06926 Eigenvalues --- 0.07591 0.08428 0.08575 0.09318 0.12405 Eigenvalues --- 0.14499 0.15383 0.15466 0.15879 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16025 0.16110 0.16217 0.16473 0.16943 Eigenvalues --- 0.17358 0.19284 0.20561 0.21919 0.22139 Eigenvalues --- 0.22824 0.22959 0.23282 0.23915 0.24079 Eigenvalues --- 0.24246 0.24720 0.24837 0.25006 0.25265 Eigenvalues --- 0.25528 0.25889 0.26164 0.26542 0.27307 Eigenvalues --- 0.28548 0.29007 0.29815 0.31268 0.32283 Eigenvalues --- 0.32695 0.33277 0.34177 0.34516 0.34525 Eigenvalues --- 0.34600 0.34663 0.34833 0.35055 0.35128 Eigenvalues --- 0.35490 0.35527 0.35566 0.35638 0.35682 Eigenvalues --- 0.35758 0.35910 0.36059 0.36155 0.36393 Eigenvalues --- 0.36594 0.40506 0.41701 0.42129 0.42595 Eigenvalues --- 0.43105 0.43612 0.44349 0.46018 0.46508 Eigenvalues --- 0.46764 0.46985 0.47559 0.47833 0.48013 Eigenvalues --- 0.48416 0.49148 0.49626 0.50208 0.52399 Eigenvalues --- 0.52597 0.53621 0.55454 0.56471 0.61661 Eigenvalues --- 0.64478 0.65574 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.23423818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18013466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 0.00000 0.00000 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0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.801300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700868 2.596254 2 9 0 -3.549672 -1.000754 1.766269 3 9 0 -6.991790 -0.957077 -1.399290 4 8 0 -0.814824 0.236777 -1.265388 5 7 0 -2.119583 2.019192 0.700774 6 7 0 1.555880 -1.052530 0.249818 7 7 0 -1.849185 2.725834 -0.421469 8 7 0 -3.659179 3.572167 0.623348 9 7 0 8.633511 0.989657 -1.670679 10 6 0 -1.514224 -0.222246 -0.134405 11 6 0 -0.878657 -1.580655 0.289016 12 6 0 -1.367559 0.817612 1.004273 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.818997 -2.561785 -0.886264 15 6 0 0.489608 -1.408117 0.897900 16 6 0 -3.943029 -0.806598 0.487180 17 6 0 -3.470918 -0.247082 -1.766971 18 6 0 2.659175 -0.984092 1.074751 19 6 0 -5.286093 -0.988997 0.207893 20 6 0 -4.810049 -0.419442 -2.100332 21 6 0 -3.204249 2.529786 1.300474 22 6 0 2.417778 -1.300068 2.383192 23 6 0 -5.695328 -0.787499 -1.100854 24 6 0 3.954256 -0.573954 0.498319 25 6 0 -2.799544 3.644628 -0.422025 26 6 0 5.152427 -0.726672 1.207249 27 6 0 3.990778 -0.017015 -0.785931 28 6 0 6.357912 -0.324146 0.655484 29 6 0 5.190854 0.387012 -1.349288 30 6 0 6.380036 0.235803 -0.627375 31 6 0 7.626274 0.652428 -1.204468 32 1 0 -1.530049 -1.997428 1.061949 33 1 0 -0.313463 1.081793 1.108061 34 1 0 -1.735776 0.429444 1.952771 35 1 0 -0.160514 -2.178903 -1.666706 36 1 0 -1.815203 -2.714692 -1.308028 37 1 0 -0.436355 -3.526939 -0.546324 38 1 0 -1.012987 1.183523 -1.365889 39 1 0 -2.758179 0.034130 -2.532320 40 1 0 -5.982965 -1.275856 0.984913 41 1 0 -5.163928 -0.272650 -3.113427 42 1 0 -3.613675 2.120695 2.212677 43 1 0 3.102709 -1.306865 3.218044 44 1 0 -2.867083 4.390569 -1.200680 45 1 0 5.152890 -1.174243 2.194816 46 1 0 3.064535 0.097280 -1.336285 47 1 0 7.280878 -0.447189 1.210432 48 1 0 5.210548 0.819885 -2.342984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447636 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599727 4.266360 6.292705 0.000000 5 N 5.073774 3.507209 6.083325 2.957227 0.000000 6 N 2.560109 5.326253 8.705822 3.094899 4.811223 7 N 5.960525 4.643848 6.400497 2.824448 1.353472 8 N 7.159351 4.714857 5.975903 4.773103 2.188169 9 N 9.347972 12.814223 15.748443 9.486945 11.059510 10 C 3.851014 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106909 6.372568 2.392344 3.829927 12 C 3.663067 2.940869 6.368564 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419628 2.855127 14 C 3.920845 4.114527 6.398567 2.824128 5.019518 15 C 1.745011 4.151602 7.839123 3.014471 4.311982 16 C 5.234330 1.352219 3.588365 3.734407 3.369817 17 C 6.251442 3.613587 3.610516 2.746004 3.612737 18 C 2.534319 6.247260 9.963068 4.362962 5.656510 19 C 6.542720 2.333202 2.343813 4.864703 4.395329 20 C 7.400210 4.108172 2.353828 4.133954 4.586037 21 C 5.943028 3.577848 5.813123 4.189378 1.340465 22 C 1.715536 6.006716 10.147156 5.111139 5.868191 23 C 7.497853 3.587439 1.341132 4.989543 4.889717 24 C 3.981576 7.622256 11.115918 5.148987 6.607338 25 C 7.097801 5.189499 6.301243 4.032843 2.089274 26 C 4.705541 8.724343 12.422929 6.530716 7.789636 27 C 4.968966 8.021213 11.039780 4.836125 6.610064 28 C 6.079533 9.992591 13.521733 7.446645 8.795522 29 C 6.287214 9.382398 12.256668 6.008142 7.765903 30 C 6.759385 10.288718 13.447102 7.223093 8.785669 31 C 8.190408 11.681612 14.707694 8.451544 10.023957 32 H 2.775224 2.359725 6.080349 3.304500 4.075689 33 H 3.334294 3.904266 7.419155 2.568789 2.075252 34 H 3.346355 2.317427 6.386270 3.352882 2.059637 35 H 4.388044 4.965859 6.944833 2.534697 5.202588 36 H 4.787521 3.923935 5.467595 3.116688 5.151465 37 H 3.827493 4.628438 7.092635 3.850435 5.928582 38 H 5.212847 4.584349 6.350541 0.972470 2.488773 39 H 6.458629 4.491695 4.493296 2.328694 3.847229 40 H 6.949119 2.570430 2.608405 5.836232 5.085646 41 H 8.353039 5.191088 2.597650 4.752838 5.391540 42 H 5.823239 3.153858 5.825001 4.845581 2.128019 43 H 2.452410 6.815829 11.105901 6.150696 6.683685 44 H 8.043793 6.191534 6.756476 4.633568 3.130130 45 H 4.439174 8.714834 12.667202 7.041136 8.082020 46 H 4.898317 7.387777 10.111642 3.882513 5.892235 47 H 6.780116 10.858923 14.518254 8.493402 9.731981 48 H 7.108273 9.845920 12.367102 6.148685 8.027055 6 7 8 9 10 6 N 0.000000 7 N 5.130412 0.000000 8 N 6.980272 2.254773 0.000000 9 N 7.612601 10.698680 12.768796 0.000000 10 C 3.203520 2.980903 4.424093 10.334668 0.000000 11 C 2.491470 4.471304 5.864696 10.046305 1.558366 12 C 3.551497 2.430230 3.603360 10.354051 1.549000 13 C 4.652256 3.361871 4.203356 11.780547 1.536038 14 C 3.034563 5.407054 6.926105 10.128077 2.553835 15 C 1.297454 4.929527 6.487761 8.869615 2.547015 16 C 5.509521 4.205699 4.390068 12.886126 2.574282 17 C 5.475846 3.643984 4.509516 12.167826 2.548439 18 C 1.379295 6.027232 7.802875 6.864821 4.411317 19 C 6.842397 5.099844 4.860419 14.184480 3.864204 20 C 6.815355 4.634442 4.967482 13.524033 3.842684 21 C 6.049438 2.199937 1.323639 12.301720 3.533941 22 C 2.314179 6.502383 7.985307 7.766083 4.791725 23 C 7.380690 5.253369 5.111308 14.449866 4.328414 24 C 2.458250 6.739031 8.670083 5.389328 5.516186 25 C 6.440837 1.321879 1.355371 11.803506 4.085032 26 C 3.736042 7.974653 9.821678 4.831790 6.818997 27 C 2.841442 6.462293 8.566805 4.832301 5.547220 28 C 4.873871 8.821488 10.748228 3.509340 7.912322 29 C 4.224033 7.476168 9.610390 3.509752 6.841433 30 C 5.069689 8.600158 10.652768 2.595174 7.922889 31 C 6.470819 9.731208 11.799459 1.160001 9.244392 32 H 3.327965 4.961006 5.978792 10.940196 2.140744 33 H 2.964179 2.720437 4.198896 9.369003 2.164732 34 H 3.991402 3.305040 3.917085 10.998424 2.197745 35 H 2.808521 5.334667 7.110543 9.347441 2.830015 36 H 4.068645 5.512392 6.830451 11.091859 2.771329 37 H 3.274988 6.411618 7.883656 10.194424 3.500353 38 H 3.769552 1.992455 4.082281 9.653259 1.934936 39 H 5.247117 3.539383 4.825738 11.464121 2.713513 40 H 7.577891 5.922801 5.388324 15.027511 4.725740 41 H 7.554830 5.217764 5.568696 13.929977 4.711417 42 H 6.375459 3.227746 2.152861 12.897801 3.925030 43 H 3.356744 7.350509 8.732728 7.730679 5.807872 44 H 7.161975 2.101102 2.150413 12.002115 4.923945 45 H 4.091003 8.431168 10.131657 5.633759 7.126147 46 H 2.472615 5.647196 7.818141 5.649925 4.744643 47 H 5.836507 9.802511 11.669822 3.492126 8.900168 48 H 4.856455 7.560733 9.749166 3.492491 7.154468 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900733 3.870976 2.495323 0.000000 16 C 3.166829 3.088444 1.393901 3.837526 4.492080 17 C 3.567256 3.638335 1.394849 3.628523 4.912770 18 C 3.672808 4.411994 5.890264 4.293293 2.217677 19 C 4.447711 4.387820 2.448947 4.860637 5.831852 20 C 4.744812 4.797875 2.438521 4.689573 6.168731 21 C 4.829819 2.528380 3.456442 6.032855 5.414215 22 C 3.915454 4.551347 6.182101 4.770532 2.436310 23 C 5.075545 5.073217 2.792477 5.193530 6.529443 24 C 4.941083 5.523962 7.021231 5.352801 3.585983 25 C 5.612394 3.475188 4.082787 6.531282 6.171787 26 C 6.160066 6.703450 8.326691 6.588501 4.722494 27 C 5.226077 5.710798 7.009151 5.442412 4.126577 28 C 7.353982 7.817172 9.424489 7.674114 5.972499 29 C 6.587467 6.981221 8.277663 6.710298 5.511266 30 C 7.538429 7.938892 9.403985 7.727845 6.302862 31 C 8.919137 9.262551 10.705733 9.041848 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746494 1.088993 2.863167 4.224695 3.072737 35 H 2.167598 4.191681 3.541381 1.090545 2.755717 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706019 4.018008 1.092473 2.726279 38 H 3.224506 2.424310 2.713553 3.780873 3.754881 39 H 3.755007 3.880098 2.130443 3.634378 4.939090 40 H 5.160536 5.068032 3.424298 5.641054 6.474509 41 H 5.625926 5.705833 3.422496 5.392478 7.024421 42 H 4.988064 2.864141 3.752877 6.272103 5.569388 43 H 4.950297 5.421945 7.181671 5.813772 3.495943 44 H 6.467500 4.458298 4.880759 7.254567 7.021124 45 H 6.338517 6.921064 8.607440 6.861615 4.845914 46 H 4.583212 5.063649 6.148122 4.728103 3.726667 47 H 8.289256 8.742865 10.415737 8.629925 6.866032 48 H 7.054674 7.380760 8.513488 7.064922 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796808 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512648 4.146242 6.839446 4.231978 4.779332 22 C 6.655692 7.280753 1.367527 8.011137 8.550963 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900718 7.769915 1.475711 9.254224 9.142751 25 C 4.684829 4.171934 7.311839 5.296244 4.834822 26 C 9.124265 9.134444 2.510006 10.489530 10.501686 27 C 8.074004 7.529427 2.484058 9.380447 8.907534 28 C 10.313606 10.123247 3.780473 11.671556 11.503346 29 C 9.392824 8.694988 3.763681 10.681041 10.061436 30 C 10.435253 9.928401 4.269682 11.759948 11.305616 31 C 11.783004 11.147788 5.704832 13.092680 12.514535 32 H 2.751528 3.851425 4.310059 3.981735 4.821666 33 H 4.138268 4.472275 3.620161 5.461275 5.724227 34 H 2.923649 4.159914 4.699424 4.202538 5.157461 35 H 4.563975 3.834157 4.110207 5.585836 4.990182 36 H 3.375090 3.006845 5.356553 4.162105 3.855518 37 H 4.556879 4.632063 4.321604 5.525392 5.585757 38 H 3.997448 2.872093 4.913252 5.045401 4.186476 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413921 4.632963 7.091066 4.060335 5.146421 43 H 7.572999 8.317818 2.212377 8.918187 9.575196 44 H 5.569298 4.710957 8.037668 6.064274 5.265045 45 H 9.262123 9.535483 2.740314 10.628008 10.875577 46 H 7.297120 6.558675 2.673346 8.561394 7.928420 47 H 11.252926 11.158229 4.654763 12.618534 12.536045 48 H 9.718191 8.765731 4.630847 10.952557 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793352 8.844422 0.000000 24 C 7.843522 2.537864 9.783529 0.000000 25 C 2.091330 7.716197 5.337614 8.016063 0.000000 26 C 8.969239 3.031490 11.090755 1.400543 9.219362 27 C 7.912503 3.763495 9.721805 1.400290 7.723246 28 C 9.999793 4.411582 12.189341 2.421708 10.038486 29 C 9.060379 4.946473 10.952176 2.422041 8.678613 30 C 10.041786 5.207869 12.127892 2.794155 9.794230 31 C 11.273838 6.619061 13.399597 4.229327 10.874886 32 H 4.832753 4.221058 4.846772 5.693994 5.970477 33 H 3.238881 3.841731 6.110486 4.618085 3.884570 34 H 2.644493 4.519787 5.146225 5.958078 4.136263 35 H 6.343519 4.880739 5.735013 4.918793 6.513619 36 H 6.019823 5.791752 4.337323 6.413447 6.495758 37 H 6.910558 4.656940 5.955572 5.393410 7.551919 38 H 3.704530 5.656322 5.087189 5.589052 3.184289 39 H 4.595387 7.261740 3.369127 7.389948 4.182194 40 H 4.722684 8.516352 2.161401 9.973856 6.027007 41 H 5.583592 9.420757 2.144272 9.812072 5.308392 42 H 1.080324 6.936074 4.875485 8.214240 3.150689 43 H 7.627234 1.079887 9.814687 2.942652 8.520797 44 H 3.135597 8.553201 5.900960 8.606030 1.080414 45 H 9.184849 2.744477 11.344376 2.162215 9.659740 46 H 7.222688 4.025591 8.807580 2.146609 6.914258 47 H 10.899925 5.074693 13.184831 3.404348 11.001036 48 H 9.327773 5.884768 11.093453 3.405004 8.708089 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149491 8.073724 7.527959 8.391102 33 H 5.758154 4.829190 6.832916 6.067849 6.966374 34 H 7.024226 6.363429 8.231563 7.673564 8.518277 35 H 6.212563 4.762641 7.163977 5.943216 7.049100 36 H 7.669857 6.423353 8.738987 7.662056 8.736741 37 H 6.492381 5.654776 7.606858 6.901395 7.786398 38 H 6.948541 5.178350 7.790326 6.254786 7.490018 39 H 8.782989 6.971436 9.664036 8.044329 9.336834 40 H 11.151143 10.207650 12.381903 11.535504 12.558996 41 H 11.193818 9.449403 12.122712 10.524678 11.819563 42 H 9.271620 8.449211 10.384347 9.654687 10.559023 43 H 2.929380 4.299325 4.257793 5.300009 5.282797 44 H 9.813095 8.162664 10.524944 8.998939 10.153816 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280794 3.311165 0.000000 34 H 9.882603 2.593375 1.778221 0.000000 35 H 8.298443 3.058451 4.284258 4.731336 0.000000 36 H 10.024455 2.492503 4.744049 4.530420 1.775871 37 H 9.105287 2.474291 4.898214 4.856638 1.774414 38 H 8.657075 4.034873 2.572957 3.479161 3.481826 39 H 10.487247 4.307471 4.508504 4.617101 3.520607 40 H 13.918443 4.511658 6.141411 4.677971 6.461232 41 H 12.964920 5.797732 6.571338 6.157233 5.546256 42 H 11.839305 4.756533 3.631927 2.540549 6.742439 43 H 6.622694 5.156362 4.672039 5.294018 5.938843 44 H 11.139311 6.907508 4.774857 5.187931 7.120440 45 H 4.583611 6.828082 6.012632 7.077013 6.644769 46 H 4.597285 5.590128 4.284269 5.828482 3.961203 47 H 2.675855 8.947498 7.747404 9.089532 8.164010 48 H 2.675816 8.060178 6.518665 8.176635 6.188569 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815874 0.000000 39 H 3.153430 4.692149 2.393191 0.000000 40 H 4.969715 6.178749 6.022914 4.948357 0.000000 41 H 4.520729 6.287317 4.733353 2.493877 4.298097 42 H 6.245865 7.042955 4.521946 5.253629 4.319432 43 H 6.830312 5.623537 6.644805 8.319554 9.356137 44 H 7.183503 8.308042 3.708114 4.556719 6.825973 45 H 7.949668 6.654975 7.500381 9.294676 11.201850 46 H 5.632036 5.100513 4.219832 5.944618 9.440906 47 H 9.706848 8.492746 8.836563 10.724856 13.291617 48 H 7.932562 7.349175 6.310256 8.009611 11.864306 41 42 43 44 45 41 H 0.000000 42 H 6.041420 0.000000 43 H 10.463958 7.607151 0.000000 44 H 5.538927 4.166622 9.360786 0.000000 45 H 11.637312 9.365340 2.295174 10.335207 0.000000 46 H 8.426308 7.828654 4.766025 7.323579 4.294959 47 H 13.175712 11.237874 4.714514 11.497760 2.454782 48 H 10.460256 10.015641 6.315939 8.905210 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974356323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553197703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1629 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000704 -0.000003580 -0.000002294 2 9 0.000000407 -0.000002295 -0.000000330 3 9 -0.000000338 0.000002018 0.000000472 4 8 -0.000000274 0.000001651 0.000000678 5 7 0.000000127 -0.000000714 0.000003274 6 7 -0.000000123 -0.000000405 -0.000001811 7 7 -0.000000122 0.000000493 0.000004423 8 7 0.000000084 -0.000000577 0.000005948 9 7 -0.000000291 0.000001938 -0.000000595 10 6 -0.000000092 0.000000241 0.000000124 11 6 -0.000000021 -0.000000396 -0.000001822 12 6 0.000000231 -0.000001292 0.000001577 13 6 -0.000000102 0.000000624 0.000000388 14 6 -0.000000269 0.000001226 -0.000003034 15 6 0.000000177 -0.000001176 -0.000001912 16 6 0.000000137 -0.000000528 -0.000000309 17 6 -0.000000367 0.000002364 0.000000655 18 6 0.000000317 -0.000001580 -0.000001735 19 6 0.000000049 -0.000000176 0.000000091 20 6 -0.000000452 0.000002926 0.000000630 21 6 0.000000593 -0.000001958 0.000004226 22 6 0.000000418 -0.000003270 -0.000002069 23 6 -0.000000357 0.000001576 0.000000449 24 6 0.000000132 -0.000000782 -0.000001574 25 6 0.000000229 0.000000553 0.000005265 26 6 0.000000282 -0.000001803 -0.000001963 27 6 -0.000000169 0.000000859 -0.000000843 28 6 0.000000225 -0.000001027 -0.000001856 29 6 -0.000000198 0.000001638 -0.000000640 30 6 -0.000000145 0.000000593 -0.000001035 31 6 -0.000000393 0.000001341 -0.000000753 32 1 0.000000190 -0.000001399 -0.000002204 33 1 0.000000263 -0.000001501 0.000001629 34 1 0.000000525 -0.000002567 0.000001085 35 1 -0.000000446 0.000002180 -0.000002760 36 1 -0.000000349 0.000001762 -0.000003056 37 1 -0.000000213 0.000000704 -0.000004466 38 1 -0.000000270 0.000001760 0.000001919 39 1 -0.000000615 0.000003411 0.000000801 40 1 0.000000193 -0.000001167 -0.000000187 41 1 -0.000000725 0.000004249 0.000000946 42 1 0.000000618 -0.000002856 0.000003726 43 1 0.000000701 -0.000004406 -0.000002349 44 1 -0.000000173 0.000001702 0.000006607 45 1 0.000000487 -0.000003038 -0.000002664 46 1 -0.000000325 0.000001624 -0.000000498 47 1 0.000000257 -0.000001811 -0.000002156 48 1 -0.000000519 0.000002872 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006607 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000064 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -2.86D-11 DEPred=-5.80D-12 R= 4.94D+00 Trust test= 4.94D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00218 0.00277 0.00427 0.00478 0.00648 Eigenvalues --- 0.00735 0.00895 0.01265 0.01480 0.01506 Eigenvalues --- 0.01688 0.01872 0.01965 0.02061 0.02101 Eigenvalues --- 0.02147 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02216 0.02235 0.02248 0.02257 Eigenvalues --- 0.02276 0.02278 0.02290 0.02333 0.02473 Eigenvalues --- 0.02518 0.02609 0.02699 0.03648 0.03890 Eigenvalues --- 0.04996 0.05253 0.05372 0.05616 0.05624 Eigenvalues --- 0.05710 0.05996 0.06534 0.06625 0.06926 Eigenvalues --- 0.07591 0.08428 0.08575 0.09318 0.12405 Eigenvalues --- 0.14499 0.15383 0.15466 0.15879 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16025 0.16110 0.16217 0.16473 0.16943 Eigenvalues --- 0.17358 0.19284 0.20561 0.21919 0.22139 Eigenvalues --- 0.22824 0.22959 0.23282 0.23915 0.24079 Eigenvalues --- 0.24246 0.24720 0.24837 0.25006 0.25265 Eigenvalues --- 0.25528 0.25889 0.26164 0.26542 0.27307 Eigenvalues --- 0.28548 0.29007 0.29815 0.31268 0.32283 Eigenvalues --- 0.32695 0.33277 0.34177 0.34516 0.34525 Eigenvalues --- 0.34600 0.34663 0.34833 0.35055 0.35128 Eigenvalues --- 0.35490 0.35527 0.35566 0.35638 0.35682 Eigenvalues --- 0.35758 0.35910 0.36059 0.36155 0.36393 Eigenvalues --- 0.36594 0.40506 0.41701 0.42129 0.42595 Eigenvalues --- 0.43105 0.43612 0.44349 0.46018 0.46508 Eigenvalues --- 0.46764 0.46985 0.47559 0.47833 0.48013 Eigenvalues --- 0.48416 0.49148 0.49626 0.50208 0.52399 Eigenvalues --- 0.52597 0.53621 0.55454 0.56471 0.61661 Eigenvalues --- 0.64478 0.65574 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.01982581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18013464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 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-3.13067 D102 0.02399 -0.00000 0.00000 -0.00001 -0.00001 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00001 -0.00001 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00616 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00001 0.00001 3.12351 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.025585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700864 2.596246 2 9 0 -3.549684 -1.000762 1.766257 3 9 0 -6.991781 -0.957087 -1.399326 4 8 0 -0.814823 0.236807 -1.265374 5 7 0 -2.119598 2.019191 0.700811 6 7 0 1.555883 -1.052526 0.249812 7 7 0 -1.849208 2.725847 -0.421425 8 7 0 -3.659193 3.572168 0.623418 9 7 0 8.633522 0.989609 -1.670702 10 6 0 -1.514226 -0.222233 -0.134400 11 6 0 -0.878656 -1.580646 0.289005 12 6 0 -1.367568 0.817609 1.004293 13 6 0 -2.998775 -0.433031 -0.467706 14 6 0 -0.818990 -2.561760 -0.886287 15 6 0 0.489609 -1.408111 0.897891 16 6 0 -3.943033 -0.806600 0.487166 17 6 0 -3.470910 -0.247070 -1.766979 18 6 0 2.659176 -0.984088 1.074746 19 6 0 -5.286095 -0.989005 0.207869 20 6 0 -4.810038 -0.419436 -2.100350 21 6 0 -3.204259 2.529777 1.300526 22 6 0 2.417775 -1.300062 2.383187 23 6 0 -5.695322 -0.787503 -1.100880 24 6 0 3.954259 -0.573956 0.498314 25 6 0 -2.799567 3.644641 -0.421962 26 6 0 5.152418 -0.726572 1.207289 27 6 0 3.990799 -0.017131 -0.785984 28 6 0 6.357905 -0.324057 0.655520 29 6 0 5.190876 0.386885 -1.349346 30 6 0 6.380044 0.235778 -0.627389 31 6 0 7.626283 0.652392 -1.204487 32 1 0 -1.530048 -1.997431 1.061932 33 1 0 -0.313473 1.081794 1.108083 34 1 0 -1.735781 0.429426 1.952786 35 1 0 -0.160510 -2.178866 -1.666726 36 1 0 -1.815196 -2.714669 -1.308052 37 1 0 -0.436342 -3.526916 -0.546359 38 1 0 -1.012996 1.183551 -1.365867 39 1 0 -2.758168 0.034150 -2.532322 40 1 0 -5.982970 -1.275872 0.984883 41 1 0 -5.163909 -0.272642 -3.113447 42 1 0 -3.613677 2.120673 2.212727 43 1 0 3.102703 -1.306866 3.218042 44 1 0 -2.867112 4.390592 -1.200607 45 1 0 5.152871 -1.174049 2.194898 46 1 0 3.064566 0.097087 -1.336373 47 1 0 7.280859 -0.447019 1.210503 48 1 0 5.210582 0.819669 -2.343081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599718 4.266360 6.292705 0.000000 5 N 5.073760 3.507198 6.083336 2.957230 0.000000 6 N 2.560109 5.326265 8.705821 3.094901 4.811237 7 N 5.960514 4.643833 6.400496 2.824451 1.353472 8 N 7.159335 4.714845 5.975934 4.773114 2.188169 9 N 9.347975 12.814242 15.748440 9.486951 11.059553 10 C 3.851008 2.891659 5.669537 1.406764 2.467394 11 C 2.834448 3.106917 6.372565 2.392342 3.829927 12 C 3.663054 2.940866 6.368571 2.407124 1.449637 13 C 5.014879 2.369896 4.133600 2.419628 2.855131 14 C 3.920851 4.114534 6.398557 2.824129 5.019519 15 C 1.745011 4.151612 7.839121 3.014467 4.311982 16 C 5.234334 1.352219 3.588365 3.734407 3.369815 17 C 6.251436 3.613587 3.610516 2.746005 3.612751 18 C 2.534319 6.247272 9.963068 4.362959 5.656517 19 C 6.542723 2.333202 2.343813 4.864703 4.395331 20 C 7.400206 4.108172 2.353828 4.133954 4.586051 21 C 5.943010 3.577838 5.813153 4.189386 1.340465 22 C 1.715535 6.006725 10.147156 5.111130 5.868184 23 C 7.497853 3.587439 1.341132 4.989543 4.889726 24 C 3.981577 7.622271 11.115918 5.148988 6.607356 25 C 7.097788 5.189484 6.301254 4.032851 2.089274 26 C 4.705540 8.724346 12.422928 6.530706 7.789605 27 C 4.968971 8.021243 11.039781 4.836145 6.610152 28 C 6.079534 9.992596 13.521731 7.446638 8.795505 29 C 6.287219 9.382427 12.256667 6.008161 7.765990 30 C 6.759388 10.288735 13.447101 7.223097 8.785703 31 C 8.190411 11.681630 14.707691 8.451549 10.023996 32 H 2.775226 2.359736 6.080348 3.304499 4.075687 33 H 3.334281 3.904266 7.419160 2.568785 2.075251 34 H 3.346339 2.317429 6.386282 3.352882 2.059637 35 H 4.388051 4.965863 6.944818 2.534696 5.202589 36 H 4.787525 3.923939 5.467582 3.116693 5.151467 37 H 3.827501 4.628450 7.092626 3.850434 5.928582 38 H 5.212841 4.584344 6.350537 0.972470 2.488778 39 H 6.458621 4.491695 4.493296 2.328695 3.847247 40 H 6.949126 2.570430 2.608405 5.836232 5.085644 41 H 8.353033 5.191087 2.597651 4.752837 5.391557 42 H 5.823217 3.153852 5.825042 4.845588 2.128018 43 H 2.452407 6.815837 11.105901 6.150687 6.683677 44 H 8.043781 6.191517 6.756483 4.633576 3.130130 45 H 4.439172 8.714828 12.667205 7.041120 8.081948 46 H 4.898324 7.387820 10.111645 3.882553 5.892381 47 H 6.780114 10.858921 14.518251 8.493388 9.731935 48 H 7.108280 9.845957 12.367101 6.148713 8.027182 6 7 8 9 10 6 N 0.000000 7 N 5.130429 0.000000 8 N 6.980286 2.254773 0.000000 9 N 7.612600 10.698731 12.768847 0.000000 10 C 3.203525 2.980901 4.424099 10.334679 0.000000 11 C 2.491470 4.471304 5.864701 10.046303 1.558366 12 C 3.551509 2.430230 3.603360 10.354081 1.549000 13 C 4.652258 3.361867 4.203370 11.780553 1.536038 14 C 3.034556 5.407054 6.926113 10.128056 2.553835 15 C 1.297454 4.929529 6.487763 8.869614 2.547015 16 C 5.509528 4.205689 4.390073 12.886137 2.574283 17 C 5.475842 3.643990 4.509549 12.167823 2.548439 18 C 1.379296 6.027244 7.802881 6.864822 4.411320 19 C 6.842401 5.099835 4.860431 14.184488 3.864205 20 C 6.815351 4.634447 4.967520 13.524027 3.842684 21 C 6.049449 2.199936 1.323639 12.301763 3.533947 22 C 2.314179 6.502379 7.985296 7.766089 4.791721 23 C 7.380690 5.253368 5.111336 14.449866 4.328415 24 C 2.458250 6.739054 8.670101 5.389329 5.516192 25 C 6.440854 1.321879 1.355371 11.803562 4.085035 26 C 3.736051 7.974627 9.821637 4.831790 6.818991 27 C 2.841432 6.462392 8.566905 4.832301 5.547245 28 C 4.873877 8.821475 10.748202 3.509339 7.912319 29 C 4.224025 7.476267 9.610492 3.509752 6.841456 30 C 5.069689 8.600200 10.652807 2.595174 7.922898 31 C 6.470818 9.731255 11.799504 1.160002 9.244402 32 H 3.327965 4.961004 5.978795 10.940194 2.140744 33 H 2.964194 2.720438 4.198893 9.369038 2.164731 34 H 3.991410 3.305039 3.917085 10.998451 2.197746 35 H 2.808516 5.334668 7.110551 9.347420 2.830014 36 H 4.068639 5.512393 6.830463 11.091840 2.771331 37 H 3.274974 6.411618 7.883663 10.194390 3.500353 38 H 3.769562 1.992460 4.082291 9.653283 1.934935 39 H 5.247111 3.539397 4.825776 11.464114 2.713514 40 H 7.577897 5.922790 5.388329 15.027521 4.725740 41 H 7.554822 5.217773 5.568743 13.929964 4.711417 42 H 6.375467 3.227745 2.152861 12.897838 3.925036 43 H 3.356745 7.350504 8.732714 7.730691 5.807868 44 H 7.161993 2.101103 2.150414 12.002178 4.923948 45 H 4.091021 8.431100 10.131564 5.633757 7.126133 46 H 2.472593 5.647361 7.818306 5.649925 4.744686 47 H 5.836516 9.802468 11.669759 3.492126 8.900158 48 H 4.856442 7.560880 9.749322 3.492492 7.154500 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528184 0.000000 14 C 1.532141 3.910929 3.075412 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166832 3.088445 1.393900 3.837526 4.492085 17 C 3.567250 3.638342 1.394849 3.628510 4.912764 18 C 3.672809 4.412000 5.890265 4.293290 2.217678 19 C 4.447712 4.387823 2.448947 4.860634 5.831855 20 C 4.744806 4.797883 2.438521 4.689559 6.168726 21 C 4.829822 2.528380 3.456457 6.032860 5.414215 22 C 3.915454 4.551341 6.182098 4.770533 2.436309 23 C 5.075543 5.073223 2.792477 5.193521 6.529442 24 C 4.941083 5.523977 7.021235 5.352793 3.585984 25 C 5.612396 3.475188 4.082791 6.531286 6.171789 26 C 6.160076 6.703426 8.326687 6.588527 4.722501 27 C 5.226066 5.710865 7.009166 5.442359 4.126571 28 C 7.353989 7.817159 9.424487 7.674132 5.972505 29 C 6.587457 6.981285 8.277677 6.710248 5.511261 30 C 7.538428 7.938917 9.403991 7.727829 6.302863 31 C 8.919134 9.262579 10.705738 9.041828 7.719960 32 H 1.093361 2.820314 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184322 2.624642 34 H 2.746493 1.088993 2.863173 4.224694 3.072736 35 H 2.167598 4.191681 3.541375 1.090545 2.755718 36 H 2.171107 4.245503 2.704240 1.092562 3.447521 37 H 2.163664 4.706018 4.018006 1.092473 2.726276 38 H 3.224505 2.424313 2.713549 3.780872 3.754881 39 H 3.754999 3.880106 2.130444 3.634363 4.939082 40 H 5.160539 5.068035 3.424298 5.641053 6.474514 41 H 5.625918 5.705842 3.422496 5.392460 7.024414 42 H 4.988066 2.864139 3.752895 6.272108 5.569386 43 H 4.950296 5.421937 7.181668 5.813773 3.495942 44 H 6.467503 4.458298 4.880760 7.254572 7.021127 45 H 6.338538 6.921009 8.607432 6.861674 4.845929 46 H 4.583191 5.063762 6.148147 4.728008 3.726655 47 H 8.289267 8.742831 10.415731 8.629960 6.866040 48 H 7.054658 7.380851 8.513508 7.064846 6.144468 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630680 6.796804 0.000000 19 C 1.383869 2.783054 7.992423 0.000000 20 C 2.756235 1.390723 8.135676 2.424647 0.000000 21 C 3.512656 4.146271 6.839451 4.231993 4.779366 22 C 6.655695 7.280747 1.367527 8.011140 8.550958 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900727 7.769912 1.475712 9.254230 9.142747 25 C 4.684824 4.171952 7.311849 5.296242 4.834842 26 C 9.124265 9.134439 2.510008 10.489531 10.501682 27 C 8.074024 7.529430 2.484058 9.380460 8.907532 28 C 10.313608 10.123241 3.780474 11.671558 11.503341 29 C 9.392842 8.694990 3.763682 10.681054 10.061433 30 C 10.435263 9.928398 4.269684 11.759955 11.305611 31 C 11.783014 11.147785 5.704833 13.092686 12.514529 32 H 2.751533 3.851421 4.310061 3.981738 4.821662 33 H 4.138270 4.472278 3.620169 5.461278 5.724232 34 H 2.923656 4.159924 4.699428 4.202547 5.157473 35 H 4.563972 3.834140 4.110206 5.585830 4.990163 36 H 3.375089 3.006833 5.356551 4.162100 3.855504 37 H 4.556883 4.632052 4.321596 5.525392 5.585744 38 H 3.997443 2.872091 4.913258 5.045395 4.186473 39 H 3.350832 1.082975 6.587516 3.865993 2.145345 40 H 2.151577 3.865440 8.647538 1.082441 3.409973 41 H 3.839279 2.163303 8.902122 3.399889 1.083115 42 H 3.413936 4.632995 7.091067 4.060360 5.146461 43 H 7.573001 8.317811 2.212379 8.918189 9.575191 44 H 5.569290 4.710973 8.037679 6.064268 5.265061 45 H 9.262119 9.535478 2.740318 10.628007 10.875575 46 H 7.297150 6.558682 2.673346 8.561414 7.928420 47 H 11.252923 11.158221 4.654764 12.618532 12.536039 48 H 9.718215 8.765735 4.630848 10.952573 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888184 0.000000 23 C 4.793380 8.844421 0.000000 24 C 7.843538 2.537866 9.783530 0.000000 25 C 2.091331 7.716191 5.337624 8.016086 0.000000 26 C 8.969200 3.031486 11.090754 1.400543 9.219329 27 C 7.912592 3.763505 9.721809 1.400290 7.723350 28 C 9.999768 4.411581 12.189340 2.421709 10.038466 29 C 9.060469 4.946483 10.952180 2.422041 8.678720 30 C 10.041820 5.207874 12.127892 2.794156 9.794273 31 C 11.273877 6.619066 13.399597 4.229328 10.874936 32 H 4.832754 4.221059 4.846771 5.693994 5.970477 33 H 3.238877 3.841724 6.110490 4.618103 3.884570 34 H 2.644492 4.519779 5.146237 5.958090 4.136263 35 H 6.343524 4.880743 5.734999 4.918787 6.513623 36 H 6.019832 5.791752 4.337312 6.413441 6.495765 37 H 6.910563 4.656941 5.955565 5.393394 7.551923 38 H 3.704538 5.656318 5.087184 5.589064 3.184297 39 H 4.595419 7.261731 3.369126 7.389941 4.182222 40 H 4.722693 8.516358 2.161401 9.973864 6.026999 41 H 5.583631 9.420749 2.144273 9.812064 5.308418 42 H 1.080324 6.936058 4.875523 8.214250 3.150689 43 H 7.627218 1.079887 9.814687 2.942657 8.520789 44 H 3.135597 8.553196 5.900965 8.606055 1.080414 45 H 9.184761 2.744464 11.344376 2.162216 9.659658 46 H 7.222837 4.025605 8.807588 2.146609 6.914429 47 H 10.899867 5.074688 13.184828 3.404349 11.000982 48 H 9.327908 5.884780 11.093457 3.405005 8.708251 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803790 6.149482 8.073732 7.527951 8.391101 33 H 5.758125 4.829274 6.832899 6.067926 6.966404 34 H 7.024200 6.363489 8.231548 7.673622 8.518299 35 H 6.212594 4.762580 7.163999 5.943160 7.049084 36 H 7.669884 6.423304 8.739005 7.662009 8.736727 37 H 6.492415 5.654696 7.606879 6.901320 7.786370 38 H 6.948528 5.178404 7.790319 6.254837 7.490038 39 H 8.782982 6.971433 9.664028 8.044325 9.336828 40 H 11.151147 10.207667 12.381907 11.535521 12.559006 41 H 11.193812 9.449394 12.122704 10.524666 11.819553 42 H 9.271577 8.449291 10.384317 9.654768 10.559050 43 H 2.929370 4.299344 4.257790 5.300029 5.282808 44 H 9.813062 8.162774 10.524925 8.999054 10.153864 45 H 1.084255 3.402137 2.131731 3.872935 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280827 3.311165 0.000000 34 H 9.882628 2.593373 1.778220 0.000000 35 H 8.298424 3.058451 4.284259 4.731335 0.000000 36 H 10.024437 2.492501 4.744050 4.530420 1.775870 37 H 9.105255 2.474291 4.898213 4.856636 1.774414 38 H 8.657097 4.034872 2.572959 3.479163 3.481824 39 H 10.487240 4.307466 4.508508 4.617111 3.520585 40 H 13.918452 4.511663 6.141414 4.677979 6.461228 41 H 12.964907 5.797726 6.571343 6.157245 5.546232 42 H 11.839337 4.756534 3.631921 2.540546 6.742444 43 H 6.622706 5.156362 4.672032 5.294008 5.938847 44 H 11.139367 6.907508 4.774858 5.187931 7.120445 45 H 4.583609 6.828102 6.012563 7.076954 6.644834 46 H 4.597284 5.590112 4.284409 5.828580 3.961087 47 H 2.675855 8.947510 7.747363 9.089496 8.164051 48 H 2.675816 8.060164 6.518775 8.176718 6.188481 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980325 4.815873 0.000000 39 H 3.153417 4.692134 2.393192 0.000000 40 H 4.969712 6.178753 6.022909 4.948357 0.000000 41 H 4.520711 6.287299 4.733351 2.493876 4.298097 42 H 6.245874 7.042959 4.521954 5.253662 4.319452 43 H 6.830312 5.623538 6.644801 8.319545 9.356143 44 H 7.183510 8.308046 3.708122 4.556745 6.825962 45 H 7.949725 6.655057 7.500350 9.294671 11.201851 46 H 5.631949 5.100380 4.219928 5.944619 9.440930 47 H 9.706882 8.492793 8.836542 10.724847 13.291616 48 H 7.932488 7.349065 6.310331 8.009608 11.864326 41 42 43 44 45 41 H 0.000000 42 H 6.041465 0.000000 43 H 10.463950 7.607131 0.000000 44 H 5.538952 4.166622 9.360779 0.000000 45 H 11.637311 9.365248 2.295137 10.335125 0.000000 46 H 8.426298 7.828789 4.766051 7.323758 4.294960 47 H 13.175705 11.237811 4.714503 11.497706 2.454779 48 H 10.460242 10.015764 6.315963 8.905385 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478097 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627136 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8962843027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8541684934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3168 641. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3051 365. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000003323 -0.000002466 2 9 0.000000350 -0.000002259 -0.000000442 3 9 -0.000000435 0.000002032 0.000000458 4 8 -0.000000314 0.000001787 0.000000503 5 7 0.000000175 -0.000000981 0.000003315 6 7 0.000000239 -0.000000418 -0.000001355 7 7 0.000000068 0.000000542 0.000003915 8 7 0.000000336 -0.000000954 0.000005421 9 7 -0.000000530 0.000001925 -0.000000537 10 6 -0.000000032 0.000000088 0.000000378 11 6 0.000000143 -0.000000348 -0.000001714 12 6 0.000000253 -0.000001294 0.000001294 13 6 -0.000000181 0.000000723 0.000000017 14 6 -0.000000278 0.000001044 -0.000003214 15 6 0.000000171 -0.000001431 -0.000001712 16 6 0.000000213 -0.000000578 0.000000312 17 6 -0.000000453 0.000002523 0.000000581 18 6 0.000000161 -0.000001400 -0.000001855 19 6 -0.000000106 -0.000000143 -0.000000090 20 6 -0.000000537 0.000002847 0.000000723 21 6 0.000000421 -0.000001570 0.000004223 22 6 0.000000702 -0.000003337 -0.000002311 23 6 -0.000000049 0.000001600 0.000000437 24 6 0.000000120 -0.000000873 -0.000001571 25 6 -0.000000067 0.000000684 0.000006052 26 6 0.000000268 -0.000001703 -0.000002218 27 6 -0.000000193 0.000000963 -0.000000863 28 6 -0.000000056 -0.000001173 -0.000001727 29 6 -0.000000381 0.000001526 -0.000000416 30 6 -0.000000132 0.000000675 -0.000001137 31 6 0.000000061 0.000001394 -0.000000888 32 1 0.000000262 -0.000001433 -0.000002120 33 1 0.000000350 -0.000001514 0.000001633 34 1 0.000000401 -0.000002599 0.000001098 35 1 -0.000000455 0.000002185 -0.000002679 36 1 -0.000000417 0.000001738 -0.000003092 37 1 -0.000000228 0.000000692 -0.000004480 38 1 -0.000000255 0.000001890 0.000001938 39 1 -0.000000519 0.000003412 0.000000828 40 1 0.000000233 -0.000001183 -0.000000160 41 1 -0.000000744 0.000004248 0.000000991 42 1 0.000000480 -0.000002819 0.000003878 43 1 0.000000779 -0.000004390 -0.000002361 44 1 -0.000000146 0.000001590 0.000006648 45 1 0.000000476 -0.000003192 -0.000002574 46 1 -0.000000276 0.000001684 -0.000000429 47 1 0.000000318 -0.000001891 -0.000002192 48 1 -0.000000511 0.000003010 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006648 RMS 0.000001829 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 0.000000082 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -9.55D-12 DEPred=-5.03D-11 R= 1.90D-01 Trust test= 1.90D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00218 0.00277 0.00427 0.00478 0.00648 Eigenvalues --- 0.00735 0.00895 0.01265 0.01480 0.01506 Eigenvalues --- 0.01688 0.01872 0.01965 0.02061 0.02101 Eigenvalues --- 0.02147 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02216 0.02235 0.02248 0.02257 Eigenvalues --- 0.02276 0.02278 0.02290 0.02333 0.02473 Eigenvalues --- 0.02518 0.02609 0.02699 0.03648 0.03890 Eigenvalues --- 0.04996 0.05253 0.05372 0.05616 0.05624 Eigenvalues --- 0.05710 0.05996 0.06534 0.06625 0.06926 Eigenvalues --- 0.07591 0.08428 0.08575 0.09318 0.12405 Eigenvalues --- 0.14499 0.15383 0.15466 0.15879 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16025 0.16110 0.16217 0.16473 0.16943 Eigenvalues --- 0.17358 0.19284 0.20561 0.21919 0.22139 Eigenvalues --- 0.22824 0.22959 0.23282 0.23915 0.24079 Eigenvalues --- 0.24246 0.24720 0.24837 0.25006 0.25265 Eigenvalues --- 0.25528 0.25889 0.26164 0.26542 0.27307 Eigenvalues --- 0.28548 0.29007 0.29815 0.31268 0.32283 Eigenvalues --- 0.32695 0.33277 0.34177 0.34516 0.34525 Eigenvalues --- 0.34600 0.34663 0.34833 0.35055 0.35128 Eigenvalues --- 0.35490 0.35527 0.35566 0.35638 0.35682 Eigenvalues --- 0.35758 0.35910 0.36059 0.36155 0.36393 Eigenvalues --- 0.36594 0.40506 0.41701 0.42129 0.42595 Eigenvalues --- 0.43105 0.43612 0.44349 0.46018 0.46508 Eigenvalues --- 0.46764 0.46985 0.47559 0.47833 0.48013 Eigenvalues --- 0.48416 0.49148 0.49626 0.50208 0.52399 Eigenvalues --- 0.52597 0.53621 0.55454 0.56471 0.61661 Eigenvalues --- 0.64478 0.65574 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.10408180D-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: 0.47754 0.52246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 0.00000 2.49799 R13 2.50132 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2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04894 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64438 0.00000 0.00000 -0.00000 0.00000 2.64439 R50 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-0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02398 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00930 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11923 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00616 0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D111 3.12351 -0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.410560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700867 2.596250 2 9 0 -3.549678 -1.000760 1.766263 3 9 0 -6.991786 -0.957079 -1.399306 4 8 0 -0.814823 0.236790 -1.265382 5 7 0 -2.119589 2.019191 0.700791 6 7 0 1.555881 -1.052529 0.249815 7 7 0 -1.849194 2.725839 -0.421449 8 7 0 -3.659183 3.572168 0.623381 9 7 0 8.633515 0.989638 -1.670690 10 6 0 -1.514225 -0.222241 -0.134403 11 6 0 -0.878657 -1.580652 0.289011 12 6 0 -1.367563 0.817609 1.004282 13 6 0 -2.998775 -0.433036 -0.467703 14 6 0 -0.818994 -2.561775 -0.886274 15 6 0 0.489608 -1.408115 0.897896 16 6 0 -3.943031 -0.806600 0.487173 17 6 0 -3.470914 -0.247075 -1.766975 18 6 0 2.659175 -0.984091 1.074749 19 6 0 -5.286094 -0.989000 0.207882 20 6 0 -4.810044 -0.419437 -2.100340 21 6 0 -3.204252 2.529782 1.300498 22 6 0 2.417776 -1.300066 2.383190 23 6 0 -5.695326 -0.787499 -1.100866 24 6 0 3.954257 -0.573955 0.498316 25 6 0 -2.799552 3.644634 -0.421996 26 6 0 5.152422 -0.726623 1.207268 27 6 0 3.990787 -0.017071 -0.785957 28 6 0 6.357908 -0.324102 0.655502 29 6 0 5.190864 0.386952 -1.349316 30 6 0 6.380039 0.235793 -0.627381 31 6 0 7.626277 0.652413 -1.204477 32 1 0 -1.530049 -1.997430 1.061941 33 1 0 -0.313467 1.081792 1.108071 34 1 0 -1.735779 0.429434 1.952777 35 1 0 -0.160512 -2.178888 -1.666715 36 1 0 -1.815200 -2.714682 -1.308040 37 1 0 -0.436351 -3.526930 -0.546340 38 1 0 -1.012991 1.183535 -1.365878 39 1 0 -2.758174 0.034141 -2.532321 40 1 0 -5.982968 -1.275863 0.984899 41 1 0 -5.163920 -0.272643 -3.113436 42 1 0 -3.613674 2.120686 2.212700 43 1 0 3.102706 -1.306866 3.218043 44 1 0 -2.867093 4.390580 -1.200646 45 1 0 5.152880 -1.174148 2.194856 46 1 0 3.064549 0.097187 -1.336327 47 1 0 7.280868 -0.447105 1.210467 48 1 0 5.210563 0.819782 -2.343030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599722 4.266360 6.292705 0.000000 5 N 5.073767 3.507205 6.083330 2.957229 0.000000 6 N 2.560109 5.326258 8.705822 3.094900 4.811229 7 N 5.960518 4.643842 6.400496 2.824449 1.353472 8 N 7.159342 4.714854 5.975918 4.773108 2.188169 9 N 9.347974 12.814231 15.748441 9.486946 11.059527 10 C 3.851011 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106912 6.372567 2.392343 3.829927 12 C 3.663060 2.940868 6.368567 2.407124 1.449637 13 C 5.014880 2.369897 4.133600 2.419628 2.855129 14 C 3.920848 4.114530 6.398564 2.824129 5.019519 15 C 1.745011 4.151606 7.839122 3.014469 4.311982 16 C 5.234332 1.352219 3.588365 3.734407 3.369817 17 C 6.251439 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247265 9.963068 4.362960 5.656512 19 C 6.542721 2.333202 2.343813 4.864703 4.395330 20 C 7.400208 4.108172 2.353828 4.133954 4.586042 21 C 5.943018 3.577846 5.813137 4.189382 1.340465 22 C 1.715535 6.006720 10.147156 5.111134 5.868186 23 C 7.497853 3.587439 1.341132 4.989543 4.889721 24 C 3.981577 7.622263 11.115918 5.148987 6.607345 25 C 7.097794 5.189494 6.301248 4.032846 2.089274 26 C 4.705541 8.724344 12.422928 6.530711 7.789619 27 C 4.968969 8.021227 11.039780 4.836133 6.610104 28 C 6.079533 9.992592 13.521732 7.446641 8.795511 29 C 6.287216 9.382411 12.256667 6.008150 7.765942 30 C 6.759386 10.288725 13.447101 7.223094 8.785683 31 C 8.190409 11.681619 14.707692 8.451546 10.023972 32 H 2.775225 2.359729 6.080350 3.304500 4.075688 33 H 3.334287 3.904266 7.419157 2.568787 2.075252 34 H 3.346347 2.317428 6.386274 3.352882 2.059637 35 H 4.388047 4.965860 6.944828 2.534697 5.202589 36 H 4.787523 3.923936 5.467590 3.116690 5.151466 37 H 3.827498 4.628442 7.092632 3.850435 5.928582 38 H 5.212843 4.584347 6.350539 0.972470 2.488775 39 H 6.458626 4.491695 4.493296 2.328694 3.847236 40 H 6.949122 2.570430 2.608405 5.836232 5.085646 41 H 8.353037 5.191087 2.597651 4.752838 5.391546 42 H 5.823228 3.153859 5.825021 4.845584 2.128019 43 H 2.452408 6.815832 11.105901 6.150692 6.683680 44 H 8.043786 6.191528 6.756480 4.633571 3.130130 45 H 4.439173 8.714830 12.667204 7.041128 8.081983 46 H 4.898320 7.387797 10.111643 3.882531 5.892303 47 H 6.780115 10.858921 14.518252 8.493395 9.731956 48 H 7.108276 9.845937 12.367101 6.148698 8.027113 6 7 8 9 10 6 N 0.000000 7 N 5.130419 0.000000 8 N 6.980278 2.254773 0.000000 9 N 7.612600 10.698700 12.768815 0.000000 10 C 3.203522 2.980902 4.424096 10.334672 0.000000 11 C 2.491470 4.471304 5.864699 10.046304 1.558366 12 C 3.551502 2.430230 3.603360 10.354063 1.549000 13 C 4.652257 3.361869 4.203364 11.780549 1.536038 14 C 3.034560 5.407054 6.926110 10.128068 2.553835 15 C 1.297454 4.929528 6.487762 8.869615 2.547015 16 C 5.509524 4.205695 4.390072 12.886130 2.574282 17 C 5.475844 3.643986 4.509531 12.167824 2.548439 18 C 1.379295 6.027236 7.802876 6.864822 4.411318 19 C 6.842399 5.099840 4.860426 14.184483 3.864204 20 C 6.815353 4.634443 4.967500 13.524029 3.842684 21 C 6.049442 2.199937 1.323639 12.301736 3.533944 22 C 2.314179 6.502379 7.985300 7.766086 4.791723 23 C 7.380690 5.253368 5.111321 14.449865 4.328415 24 C 2.458250 6.739039 8.670089 5.389329 5.516188 25 C 6.440844 1.321879 1.355371 11.803527 4.085034 26 C 3.736046 7.974638 9.821655 4.831790 6.818993 27 C 2.841437 6.462337 8.566850 4.832301 5.547231 28 C 4.873874 8.821478 10.748212 3.509340 7.912319 29 C 4.224029 7.476212 9.610435 3.509752 6.841443 30 C 5.069689 8.600175 10.652783 2.595174 7.922892 31 C 6.470819 9.731227 11.799476 1.160001 9.244396 32 H 3.327965 4.961005 5.978794 10.940195 2.140744 33 H 2.964185 2.720438 4.198894 9.369018 2.164732 34 H 3.991406 3.305039 3.917085 10.998436 2.197746 35 H 2.808519 5.334668 7.110548 9.347432 2.830016 36 H 4.068643 5.512392 6.830457 11.091850 2.771330 37 H 3.274983 6.411618 7.883660 10.194411 3.500354 38 H 3.769556 1.992457 4.082286 9.653268 1.934936 39 H 5.247115 3.539387 4.825755 11.464117 2.713513 40 H 7.577893 5.922796 5.388328 15.027515 4.725740 41 H 7.554827 5.217767 5.568717 13.929970 4.711417 42 H 6.375462 3.227746 2.152861 12.897815 3.925033 43 H 3.356744 7.350505 8.732719 7.730685 5.807870 44 H 7.161982 2.101102 2.150413 12.002139 4.923947 45 H 4.091012 8.431133 10.131610 5.633758 7.126140 46 H 2.472605 5.647272 7.818217 5.649925 4.744663 47 H 5.836511 9.802487 11.669787 3.492126 8.900163 48 H 4.856449 7.560800 9.749237 3.492491 7.154482 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837526 4.492082 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411996 5.890264 4.293292 2.217677 19 C 4.447712 4.387821 2.448947 4.860636 5.831853 20 C 4.744810 4.797878 2.438521 4.689568 6.168729 21 C 4.829820 2.528380 3.456450 6.032858 5.414215 22 C 3.915454 4.551343 6.182099 4.770533 2.436309 23 C 5.075545 5.073219 2.792477 5.193526 6.529443 24 C 4.941083 5.523968 7.021232 5.352798 3.585984 25 C 5.612396 3.475188 4.082790 6.531284 6.171788 26 C 6.160071 6.703437 8.326688 6.588514 4.722497 27 C 5.226072 5.710829 7.009158 5.442387 4.126574 28 C 7.353985 7.817164 9.424487 7.674124 5.972502 29 C 6.587462 6.981250 8.277669 6.710275 5.511264 30 C 7.538429 7.938902 9.403987 7.727839 6.302863 31 C 8.919135 9.262562 10.705735 9.041840 7.719960 32 H 1.093361 2.820314 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746493 1.088993 2.863169 4.224694 3.072737 35 H 2.167598 4.191682 3.541379 1.090545 2.755717 36 H 2.171107 4.245502 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726279 38 H 3.224505 2.424311 2.713551 3.780873 3.754881 39 H 3.755004 3.880101 2.130443 3.634373 4.939087 40 H 5.160538 5.068033 3.424298 5.641053 6.474511 41 H 5.625923 5.705836 3.422496 5.392472 7.024418 42 H 4.988066 2.864140 3.752887 6.272106 5.569387 43 H 4.950297 5.421940 7.181669 5.813773 3.495943 44 H 6.467501 4.458298 4.880760 7.254570 7.021125 45 H 6.338527 6.921037 8.607436 6.861644 4.845921 46 H 4.583202 5.063702 6.148133 4.728058 3.726661 47 H 8.289261 8.742847 10.415734 8.629943 6.866036 48 H 7.054666 7.380802 8.513497 7.064886 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796806 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512653 4.146255 6.839447 4.231986 4.779347 22 C 6.655693 7.280750 1.367527 8.011138 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769914 1.475711 9.254226 9.142749 25 C 4.684828 4.171942 7.311842 5.296245 4.834831 26 C 9.124265 9.134441 2.510007 10.489530 10.501684 27 C 8.074013 7.529428 2.484058 9.380453 8.907532 28 C 10.313606 10.123244 3.780473 11.671557 11.503343 29 C 9.392832 8.694989 3.763681 10.681047 10.061434 30 C 10.435257 9.928399 4.269683 11.759951 11.305613 31 C 11.783008 11.147786 5.704833 13.092682 12.514532 32 H 2.751530 3.851424 4.310060 3.981737 4.821665 33 H 4.138269 4.472276 3.620163 5.461276 5.724229 34 H 2.923651 4.159917 4.699426 4.202541 5.157465 35 H 4.563974 3.834151 4.110207 5.585834 4.990175 36 H 3.375090 3.006841 5.356553 4.162103 3.855513 37 H 4.556880 4.632059 4.321602 5.525392 5.585752 38 H 3.997446 2.872092 4.913254 5.045398 4.186474 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413930 4.632978 7.091065 4.060348 5.146439 43 H 7.572999 8.317815 2.212378 8.918188 9.575194 44 H 5.569296 4.710964 8.037671 6.064273 5.265052 45 H 9.262120 9.535481 2.740316 10.628007 10.875576 46 H 7.297134 6.558678 2.673346 8.561403 7.928419 47 H 11.252924 11.158225 4.654763 12.618532 12.536042 48 H 9.718202 8.765732 4.630848 10.952564 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888189 0.000000 23 C 4.793365 8.844421 0.000000 24 C 7.843527 2.537865 9.783529 0.000000 25 C 2.091330 7.716192 5.337619 8.016071 0.000000 26 C 8.969217 3.031488 11.090754 1.400543 9.219343 27 C 7.912543 3.763499 9.721806 1.400290 7.723293 28 C 9.999778 4.411581 12.189340 2.421708 10.038472 29 C 9.060419 4.946478 10.952177 2.422041 8.678661 30 C 10.041799 5.207872 12.127891 2.794155 9.794246 31 C 11.273853 6.619064 13.399596 4.229328 10.874905 32 H 4.832754 4.221058 4.846773 5.693994 5.970477 33 H 3.238879 3.841726 6.110487 4.618091 3.884570 34 H 2.644492 4.519783 5.146229 5.958083 4.136263 35 H 6.343523 4.880741 5.735008 4.918790 6.513622 36 H 6.019828 5.791753 4.337319 6.413444 6.495762 37 H 6.910561 4.656942 5.955569 5.393404 7.551921 38 H 3.704533 5.656319 5.087187 5.589056 3.184293 39 H 4.595401 7.261736 3.369126 7.389944 4.182206 40 H 4.722690 8.516354 2.161401 9.973859 6.027005 41 H 5.583609 9.420753 2.144272 9.812068 5.308403 42 H 1.080324 6.936065 4.875503 8.214243 3.150689 43 H 7.627225 1.079887 9.814687 2.942654 8.520791 44 H 3.135597 8.553197 5.900962 8.606039 1.080414 45 H 9.184804 2.744471 11.344376 2.162216 9.659697 46 H 7.222758 4.025598 8.807583 2.146609 6.914337 47 H 10.899894 5.074691 13.184830 3.404349 11.001005 48 H 9.327835 5.884774 11.093454 3.405004 8.708163 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149486 8.073728 7.527955 8.391101 33 H 5.758138 4.829229 6.832906 6.067884 6.966386 34 H 7.024213 6.363457 8.231555 7.673591 8.518287 35 H 6.212578 4.762612 7.163988 5.943189 7.049093 36 H 7.669871 6.423330 8.738996 7.662034 8.736735 37 H 6.492400 5.654740 7.606871 6.901361 7.786387 38 H 6.948533 5.178374 7.790320 6.254808 7.490025 39 H 8.782985 6.971434 9.664031 8.044326 9.336830 40 H 11.151145 10.207658 12.381904 11.535511 12.559000 41 H 11.193815 9.449399 12.122708 10.524672 11.819558 42 H 9.271597 8.449248 10.384330 9.654723 10.559033 43 H 2.929375 4.299334 4.257791 5.300018 5.282802 44 H 9.813076 8.162713 10.524930 8.998990 10.153834 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280808 3.311164 0.000000 34 H 9.882614 2.593373 1.778220 0.000000 35 H 8.298434 3.058451 4.284258 4.731336 0.000000 36 H 10.024447 2.492503 4.744050 4.530419 1.775870 37 H 9.105274 2.474291 4.898214 4.856637 1.774414 38 H 8.657083 4.034873 2.572958 3.479162 3.481826 39 H 10.487243 4.307470 4.508506 4.617104 3.520600 40 H 13.918446 4.511661 6.141412 4.677974 6.461231 41 H 12.964913 5.797731 6.571340 6.157237 5.546247 42 H 11.839317 4.756535 3.631924 2.540548 6.742443 43 H 6.622700 5.156362 4.672034 5.294012 5.938845 44 H 11.139332 6.907508 4.774858 5.187931 7.120444 45 H 4.583610 6.828091 6.012597 7.076984 6.644801 46 H 4.597284 5.590120 4.284335 5.828528 3.961148 47 H 2.675855 8.947504 7.747382 9.089514 8.164030 48 H 2.675816 8.060171 6.518716 8.176674 6.188527 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815874 0.000000 39 H 3.153426 4.692144 2.393191 0.000000 40 H 4.969714 6.178750 6.022912 4.948357 0.000000 41 H 4.520723 6.287311 4.733352 2.493877 4.298097 42 H 6.245870 7.042958 4.521950 5.253644 4.319443 43 H 6.830313 5.623539 6.644802 8.319550 9.356140 44 H 7.183506 8.308044 3.708118 4.556730 6.825970 45 H 7.949696 6.655016 7.500364 9.294673 11.201850 46 H 5.631994 5.100451 4.219876 5.944618 9.440917 47 H 9.706865 8.492771 8.836551 10.724851 13.291616 48 H 7.932527 7.349125 6.310290 8.009609 11.864315 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463954 7.607140 0.000000 44 H 5.538937 4.166622 9.360780 0.000000 45 H 11.637312 9.365294 2.295156 10.335164 0.000000 46 H 8.426303 7.828717 4.766037 7.323662 4.294960 47 H 13.175709 11.237841 4.714509 11.497729 2.454780 48 H 10.460249 10.015697 6.315950 8.905289 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969699124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548540768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000003523 -0.000002308 2 9 0.000000401 -0.000002285 -0.000000371 3 9 -0.000000346 0.000002029 0.000000481 4 8 -0.000000278 0.000001644 0.000000606 5 7 0.000000219 -0.000000940 0.000003325 6 7 0.000000024 -0.000000434 -0.000001629 7 7 0.000000055 0.000000640 0.000004094 8 7 0.000000341 -0.000000801 0.000005727 9 7 -0.000000357 0.000001940 -0.000000582 10 6 -0.000000009 0.000000197 0.000000191 11 6 0.000000037 -0.000000416 -0.000001792 12 6 0.000000299 -0.000001377 0.000001518 13 6 -0.000000075 0.000000684 0.000000248 14 6 -0.000000279 0.000001187 -0.000003091 15 6 0.000000196 -0.000001192 -0.000001880 16 6 0.000000101 -0.000000577 0.000000018 17 6 -0.000000455 0.000002412 0.000000529 18 6 0.000000247 -0.000001511 -0.000001828 19 6 -0.000000032 -0.000000159 -0.000000009 20 6 -0.000000488 0.000002891 0.000000698 21 6 0.000000274 -0.000001575 0.000004229 22 6 0.000000530 -0.000003273 -0.000002169 23 6 -0.000000244 0.000001589 0.000000425 24 6 0.000000100 -0.000000822 -0.000001570 25 6 -0.000000053 0.000000571 0.000005649 26 6 0.000000258 -0.000001794 -0.000002058 27 6 -0.000000193 0.000000895 -0.000000813 28 6 0.000000144 -0.000001097 -0.000001800 29 6 -0.000000279 0.000001619 -0.000000568 30 6 -0.000000111 0.000000631 -0.000001079 31 6 -0.000000264 0.000001352 -0.000000790 32 1 0.000000184 -0.000001414 -0.000002167 33 1 0.000000306 -0.000001484 0.000001630 34 1 0.000000463 -0.000002573 0.000001102 35 1 -0.000000444 0.000002186 -0.000002737 36 1 -0.000000378 0.000001756 -0.000003065 37 1 -0.000000218 0.000000707 -0.000004466 38 1 -0.000000278 0.000001828 0.000001932 39 1 -0.000000579 0.000003411 0.000000813 40 1 0.000000214 -0.000001171 -0.000000175 41 1 -0.000000725 0.000004250 0.000000969 42 1 0.000000583 -0.000002879 0.000003783 43 1 0.000000728 -0.000004401 -0.000002344 44 1 -0.000000141 0.000001633 0.000006625 45 1 0.000000489 -0.000003083 -0.000002641 46 1 -0.000000296 0.000001644 -0.000000474 47 1 0.000000281 -0.000001834 -0.000002166 48 1 -0.000000514 0.000002920 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000015 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 9.55D-12 DEPred=-4.41D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00277 0.00427 0.00478 0.00648 Eigenvalues --- 0.00735 0.00895 0.01265 0.01480 0.01506 Eigenvalues --- 0.01688 0.01872 0.01965 0.02061 0.02101 Eigenvalues --- 0.02147 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02216 0.02235 0.02248 0.02257 Eigenvalues --- 0.02276 0.02278 0.02290 0.02333 0.02473 Eigenvalues --- 0.02518 0.02609 0.02699 0.03648 0.03890 Eigenvalues --- 0.04996 0.05253 0.05372 0.05616 0.05624 Eigenvalues --- 0.05710 0.05996 0.06534 0.06625 0.06926 Eigenvalues --- 0.07591 0.08428 0.08575 0.09318 0.12405 Eigenvalues --- 0.14499 0.15383 0.15466 0.15879 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16025 0.16110 0.16217 0.16473 0.16943 Eigenvalues --- 0.17358 0.19284 0.20561 0.21919 0.22139 Eigenvalues --- 0.22824 0.22959 0.23282 0.23915 0.24079 Eigenvalues --- 0.24246 0.24720 0.24837 0.25006 0.25265 Eigenvalues --- 0.25528 0.25889 0.26164 0.26542 0.27307 Eigenvalues --- 0.28548 0.29007 0.29815 0.31268 0.32283 Eigenvalues --- 0.32695 0.33277 0.34177 0.34516 0.34525 Eigenvalues --- 0.34600 0.34663 0.34833 0.35055 0.35128 Eigenvalues --- 0.35490 0.35527 0.35566 0.35638 0.35682 Eigenvalues --- 0.35758 0.35910 0.36059 0.36155 0.36393 Eigenvalues --- 0.36594 0.40506 0.41701 0.42129 0.42595 Eigenvalues --- 0.43105 0.43612 0.44349 0.46018 0.46508 Eigenvalues --- 0.46764 0.46985 0.47559 0.47833 0.48013 Eigenvalues --- 0.48416 0.49148 0.49626 0.50208 0.52399 Eigenvalues --- 0.52597 0.53621 0.55454 0.56471 0.61661 Eigenvalues --- 0.64478 0.65574 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.90943461D-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= 2.18013467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04238 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2.11084 A59 2.25130 -0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 0.00000 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0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? 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=-1.060511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700870 2.596248 2 9 0 -3.549678 -1.000762 1.766262 3 9 0 -6.991787 -0.957075 -1.399307 4 8 0 -0.814823 0.236791 -1.265381 5 7 0 -2.119589 2.019190 0.700794 6 7 0 1.555881 -1.052531 0.249814 7 7 0 -1.849194 2.725839 -0.421445 8 7 0 -3.659183 3.572167 0.623386 9 7 0 8.633515 0.989638 -1.670690 10 6 0 -1.514225 -0.222241 -0.134403 11 6 0 -0.878657 -1.580653 0.289009 12 6 0 -1.367563 0.817608 1.004283 13 6 0 -2.998775 -0.433035 -0.467704 14 6 0 -0.818994 -2.561773 -0.886278 15 6 0 0.489608 -1.408117 0.897894 16 6 0 -3.943031 -0.806600 0.487173 17 6 0 -3.470914 -0.247073 -1.766975 18 6 0 2.659175 -0.984092 1.074748 19 6 0 -5.286094 -0.988999 0.207881 20 6 0 -4.810044 -0.419434 -2.100340 21 6 0 -3.204251 2.529780 1.300502 22 6 0 2.417775 -1.300067 2.383189 23 6 0 -5.695326 -0.787496 -1.100866 24 6 0 3.954257 -0.573956 0.498316 25 6 0 -2.799552 3.644634 -0.421991 26 6 0 5.152421 -0.726609 1.207274 27 6 0 3.990789 -0.017086 -0.785963 28 6 0 6.357906 -0.324088 0.655507 29 6 0 5.190866 0.386937 -1.349323 30 6 0 6.380039 0.235793 -0.627382 31 6 0 7.626277 0.652414 -1.204477 32 1 0 -1.530049 -1.997432 1.061938 33 1 0 -0.313467 1.081790 1.108073 34 1 0 -1.735778 0.429432 1.952778 35 1 0 -0.160512 -2.178885 -1.666718 36 1 0 -1.815200 -2.714680 -1.308044 37 1 0 -0.436350 -3.526929 -0.546346 38 1 0 -1.012991 1.183537 -1.365877 39 1 0 -2.758175 0.034144 -2.532321 40 1 0 -5.982968 -1.275863 0.984898 41 1 0 -5.163920 -0.272638 -3.113435 42 1 0 -3.613674 2.120682 2.212703 43 1 0 3.102705 -1.306869 3.218043 44 1 0 -2.867094 4.390581 -1.200640 45 1 0 5.152877 -1.174123 2.194867 46 1 0 3.064553 0.097160 -1.336339 47 1 0 7.280864 -0.447079 1.210478 48 1 0 5.210566 0.819755 -2.343042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599722 4.266360 6.292705 0.000000 5 N 5.073766 3.507204 6.083329 2.957229 0.000000 6 N 2.560109 5.326258 8.705822 3.094900 4.811229 7 N 5.960517 4.643841 6.400495 2.824449 1.353472 8 N 7.159341 4.714853 5.975916 4.773108 2.188169 9 N 9.347974 12.814231 15.748441 9.486946 11.059527 10 C 3.851010 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106913 6.372568 2.392343 3.829927 12 C 3.663059 2.940868 6.368567 2.407124 1.449637 13 C 5.014879 2.369897 4.133600 2.419628 2.855129 14 C 3.920849 4.114531 6.398565 2.824128 5.019518 15 C 1.745011 4.151606 7.839122 3.014469 4.311981 16 C 5.234331 1.352219 3.588365 3.734407 3.369816 17 C 6.251439 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247265 9.963069 4.362960 5.656511 19 C 6.542721 2.333202 2.343813 4.864703 4.395329 20 C 7.400208 4.108172 2.353828 4.133954 4.586042 21 C 5.943017 3.577845 5.813136 4.189382 1.340465 22 C 1.715535 6.006719 10.147156 5.111134 5.868185 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981577 7.622263 11.115918 5.148987 6.607344 25 C 7.097793 5.189493 6.301247 4.032846 2.089274 26 C 4.705541 8.724342 12.422929 6.530709 7.789612 27 C 4.968969 8.021229 11.039780 4.836135 6.610112 28 C 6.079533 9.992591 13.521732 7.446640 8.795505 29 C 6.287217 9.382413 12.256667 6.008152 7.765949 30 C 6.759387 10.288725 13.447101 7.223094 8.785683 31 C 8.190410 11.681619 14.707692 8.451545 10.023972 32 H 2.775225 2.359730 6.080350 3.304500 4.075688 33 H 3.334286 3.904266 7.419156 2.568787 2.075252 34 H 3.346346 2.317428 6.386274 3.352882 2.059637 35 H 4.388048 4.965861 6.944829 2.534697 5.202589 36 H 4.787524 3.923938 5.467592 3.116690 5.151466 37 H 3.827499 4.628443 7.092633 3.850435 5.928582 38 H 5.212843 4.584347 6.350539 0.972470 2.488775 39 H 6.458625 4.491695 4.493296 2.328694 3.847236 40 H 6.949121 2.570430 2.608405 5.836232 5.085645 41 H 8.353037 5.191087 2.597651 4.752838 5.391546 42 H 5.823227 3.153857 5.825019 4.845584 2.128019 43 H 2.452408 6.815831 11.105901 6.150691 6.683678 44 H 8.043785 6.191527 6.756478 4.633571 3.130130 45 H 4.439173 8.714828 12.667204 7.041125 8.081971 46 H 4.898321 7.387801 10.111644 3.882536 5.892319 47 H 6.780115 10.858918 14.518252 8.493392 9.731946 48 H 7.108277 9.845940 12.367101 6.148700 8.027126 6 7 8 9 10 6 N 0.000000 7 N 5.130420 0.000000 8 N 6.980278 2.254773 0.000000 9 N 7.612600 10.698700 12.768816 0.000000 10 C 3.203522 2.980902 4.424096 10.334672 0.000000 11 C 2.491470 4.471304 5.864699 10.046304 1.558366 12 C 3.551502 2.430230 3.603360 10.354063 1.549000 13 C 4.652257 3.361869 4.203363 11.780549 1.536038 14 C 3.034560 5.407054 6.926109 10.128067 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509524 4.205694 4.390071 12.886130 2.574282 17 C 5.475844 3.643986 4.509531 12.167824 2.548439 18 C 1.379295 6.027236 7.802876 6.864822 4.411318 19 C 6.842399 5.099839 4.860424 14.184483 3.864204 20 C 6.815354 4.634443 4.967499 13.524029 3.842684 21 C 6.049443 2.199937 1.323639 12.301737 3.533944 22 C 2.314179 6.502378 7.985299 7.766086 4.791722 23 C 7.380690 5.253368 5.111320 14.449865 4.328415 24 C 2.458250 6.739039 8.670089 5.389329 5.516188 25 C 6.440844 1.321879 1.355371 11.803527 4.085033 26 C 3.736047 7.974630 9.821647 4.831790 6.818991 27 C 2.841436 6.462346 8.566859 4.832301 5.547234 28 C 4.873875 8.821472 10.748204 3.509340 7.912318 29 C 4.224028 7.476220 9.610444 3.509752 6.841445 30 C 5.069689 8.600175 10.652783 2.595174 7.922892 31 C 6.470819 9.731227 11.799476 1.160001 9.244395 32 H 3.327965 4.961005 5.978794 10.940195 2.140744 33 H 2.964186 2.720438 4.198894 9.369018 2.164732 34 H 3.991406 3.305039 3.917085 10.998436 2.197746 35 H 2.808519 5.334667 7.110547 9.347431 2.830015 36 H 4.068642 5.512392 6.830457 11.091849 2.771330 37 H 3.274982 6.411618 7.883660 10.194410 3.500353 38 H 3.769557 1.992457 4.082285 9.653268 1.934936 39 H 5.247115 3.539388 4.825755 11.464116 2.713513 40 H 7.577894 5.922796 5.388326 15.027515 4.725740 41 H 7.554827 5.217767 5.568716 13.929970 4.711417 42 H 6.375462 3.227746 2.152861 12.897815 3.925033 43 H 3.356744 7.350504 8.732718 7.730686 5.807869 44 H 7.161983 2.101102 2.150413 12.002140 4.923946 45 H 4.091014 8.431121 10.131595 5.633758 7.126137 46 H 2.472602 5.647290 7.818236 5.649925 4.744667 47 H 5.836512 9.802477 11.669775 3.492126 8.900160 48 H 4.856447 7.560814 9.749252 3.492491 7.154485 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837527 4.492082 17 C 3.567254 3.638338 1.394849 3.628518 4.912767 18 C 3.672808 4.411995 5.890264 4.293292 2.217677 19 C 4.447712 4.387821 2.448947 4.860637 5.831854 20 C 4.744810 4.797878 2.438521 4.689568 6.168729 21 C 4.829820 2.528380 3.456449 6.032858 5.414215 22 C 3.915454 4.551342 6.182099 4.770534 2.436309 23 C 5.075545 5.073219 2.792477 5.193527 6.529443 24 C 4.941083 5.523968 7.021232 5.352798 3.585984 25 C 5.612395 3.475188 4.082789 6.531284 6.171787 26 C 6.160073 6.703432 8.326687 6.588519 4.722498 27 C 5.226070 5.710835 7.009159 5.442381 4.126574 28 C 7.353986 7.817159 9.424486 7.674127 5.972503 29 C 6.587461 6.981255 8.277670 6.710269 5.511263 30 C 7.538428 7.938902 9.403987 7.727838 6.302863 31 C 8.919135 9.262562 10.705735 9.041839 7.719960 32 H 1.093361 2.820315 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746493 1.088993 2.863170 4.224694 3.072736 35 H 2.167598 4.191681 3.541379 1.090545 2.755717 36 H 2.171107 4.245502 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224505 2.424311 2.713551 3.780873 3.754881 39 H 3.755004 3.880101 2.130443 3.634373 4.939087 40 H 5.160538 5.068033 3.424298 5.641055 6.474512 41 H 5.625923 5.705836 3.422496 5.392472 7.024418 42 H 4.988066 2.864140 3.752886 6.272106 5.569387 43 H 4.950296 5.421939 7.181668 5.813773 3.495943 44 H 6.467501 4.458298 4.880759 7.254569 7.021125 45 H 6.338530 6.921027 8.607434 6.861653 4.845923 46 H 4.583198 5.063714 6.148136 4.728046 3.726660 47 H 8.289263 8.742839 10.415732 8.629949 6.866037 48 H 7.054664 7.380811 8.513498 7.064877 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796806 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512652 4.146255 6.839446 4.231985 4.779347 22 C 6.655693 7.280750 1.367527 8.011138 8.550960 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769914 1.475711 9.254226 9.142749 25 C 4.684827 4.171941 7.311842 5.296243 4.834830 26 C 9.124263 9.134441 2.510007 10.489529 10.501684 27 C 8.074015 7.529429 2.484058 9.380454 8.907533 28 C 10.313605 10.123243 3.780474 11.671556 11.503343 29 C 9.392833 8.694989 3.763681 10.681048 10.061434 30 C 10.435257 9.928399 4.269683 11.759951 11.305613 31 C 11.783008 11.147786 5.704833 13.092682 12.514532 32 H 2.751531 3.851424 4.310060 3.981737 4.821665 33 H 4.138269 4.472276 3.620163 5.461276 5.724229 34 H 2.923651 4.159918 4.699425 4.202541 5.157465 35 H 4.563975 3.834151 4.110207 5.585835 4.990176 36 H 3.375091 3.006841 5.356553 4.162104 3.855513 37 H 4.556881 4.632059 4.321602 5.525393 5.585752 38 H 3.997446 2.872092 4.913254 5.045398 4.186474 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413929 4.632978 7.091065 4.060347 5.146439 43 H 7.572999 8.317814 2.212378 8.918187 9.575194 44 H 5.569295 4.710963 8.037670 6.064271 5.265051 45 H 9.262119 9.535481 2.740316 10.628006 10.875577 46 H 7.297137 6.558679 2.673346 8.561405 7.928420 47 H 11.252922 11.158224 4.654763 12.618531 12.536042 48 H 9.718204 8.765733 4.630848 10.952565 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888187 0.000000 23 C 4.793364 8.844421 0.000000 24 C 7.843527 2.537865 9.783529 0.000000 25 C 2.091330 7.716191 5.337617 8.016071 0.000000 26 C 8.969210 3.031487 11.090754 1.400543 9.219335 27 C 7.912552 3.763501 9.721807 1.400290 7.723302 28 C 9.999771 4.411581 12.189340 2.421708 10.038465 29 C 9.060427 4.946479 10.952178 2.422041 8.678670 30 C 10.041799 5.207872 12.127891 2.794156 9.794247 31 C 11.273853 6.619064 13.399596 4.229328 10.874905 32 H 4.832755 4.221059 4.846773 5.693994 5.970477 33 H 3.238879 3.841725 6.110487 4.618091 3.884570 34 H 2.644493 4.519782 5.146230 5.958082 4.136263 35 H 6.343522 4.880741 5.735009 4.918790 6.513621 36 H 6.019828 5.791753 4.337320 6.413444 6.495761 37 H 6.910561 4.656943 5.955570 5.393404 7.551921 38 H 3.704533 5.656318 5.087186 5.589056 3.184293 39 H 4.595401 7.261736 3.369126 7.389945 4.182206 40 H 4.722688 8.516354 2.161401 9.973860 6.027003 41 H 5.583609 9.420753 2.144272 9.812069 5.308402 42 H 1.080324 6.936064 4.875502 8.214243 3.150689 43 H 7.627223 1.079887 9.814687 2.942655 8.520790 44 H 3.135597 8.553195 5.900961 8.606039 1.080414 45 H 9.184791 2.744469 11.344376 2.162216 9.659684 46 H 7.222774 4.025599 8.807584 2.146609 6.914356 47 H 10.899883 5.074690 13.184829 3.404349 11.000994 48 H 9.327848 5.884775 11.093455 3.405004 8.708178 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527954 8.391101 33 H 5.758131 4.829236 6.832900 6.067890 6.966386 34 H 7.024207 6.363463 8.231550 7.673596 8.518287 35 H 6.212583 4.762605 7.163991 5.943183 7.049092 36 H 7.669875 6.423324 8.739000 7.662029 8.736734 37 H 6.492406 5.654731 7.606876 6.901354 7.786386 38 H 6.948529 5.178379 7.790317 6.254813 7.490025 39 H 8.782985 6.971435 9.664031 8.044327 9.336830 40 H 11.151144 10.207659 12.381904 11.535512 12.559000 41 H 11.193815 9.449399 12.122708 10.524672 11.819558 42 H 9.271590 8.449256 10.384323 9.654731 10.559034 43 H 2.929373 4.299337 4.257790 5.300021 5.282804 44 H 9.813068 8.162723 10.524923 8.998999 10.153834 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280808 3.311165 0.000000 34 H 9.882614 2.593374 1.778220 0.000000 35 H 8.298433 3.058451 4.284258 4.731336 0.000000 36 H 10.024446 2.492503 4.744049 4.530420 1.775870 37 H 9.105273 2.474291 4.898214 4.856637 1.774414 38 H 8.657083 4.034873 2.572958 3.479162 3.481825 39 H 10.487243 4.307469 4.508506 4.617105 3.520599 40 H 13.918446 4.511661 6.141412 4.677974 6.461232 41 H 12.964913 5.797730 6.571340 6.157238 5.546248 42 H 11.839317 4.756535 3.631924 2.540548 6.742442 43 H 6.622701 5.156362 4.672033 5.294011 5.938845 44 H 11.139333 6.907508 4.774858 5.187931 7.120443 45 H 4.583610 6.828094 6.012585 7.076974 6.644810 46 H 4.597284 5.590117 4.284351 5.828539 3.961133 47 H 2.675855 8.947505 7.747373 9.089506 8.164036 48 H 2.675816 8.060169 6.518727 8.176681 6.188516 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815874 0.000000 39 H 3.153425 4.692143 2.393191 0.000000 40 H 4.969715 6.178752 6.022911 4.948357 0.000000 41 H 4.520723 6.287311 4.733352 2.493877 4.298097 42 H 6.245870 7.042958 4.521950 5.253644 4.319441 43 H 6.830313 5.623540 6.644801 8.319549 9.356139 44 H 7.183506 8.308044 3.708118 4.556730 6.825968 45 H 7.949704 6.655029 7.500359 9.294674 11.201849 46 H 5.631982 5.100435 4.219887 5.944619 9.440919 47 H 9.706871 8.492780 8.836546 10.724851 13.291614 48 H 7.932518 7.349112 6.310297 8.009609 11.864316 41 42 43 44 45 41 H 0.000000 42 H 6.041440 0.000000 43 H 10.463954 7.607139 0.000000 44 H 5.538936 4.166622 9.360779 0.000000 45 H 11.637313 9.365281 2.295151 10.335150 0.000000 46 H 8.426303 7.828733 4.766041 7.323681 4.294960 47 H 13.175709 11.237830 4.714507 11.497717 2.454780 48 H 10.460248 10.015710 6.315954 8.905306 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969909186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548750825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000003469 -0.000002333 2 9 0.000000386 -0.000002273 -0.000000406 3 9 -0.000000368 0.000002019 0.000000471 4 8 -0.000000285 0.000001685 0.000000603 5 7 0.000000276 -0.000000953 0.000003333 6 7 0.000000092 -0.000000399 -0.000001578 7 7 -0.000000029 0.000000574 0.000004105 8 7 0.000000312 -0.000000795 0.000005620 9 7 -0.000000431 0.000001919 -0.000000553 10 6 -0.000000023 0.000000174 0.000000209 11 6 0.000000059 -0.000000402 -0.000001769 12 6 0.000000272 -0.000001337 0.000001496 13 6 -0.000000129 0.000000671 0.000000240 14 6 -0.000000277 0.000001154 -0.000003101 15 6 0.000000152 -0.000001280 -0.000001847 16 6 0.000000127 -0.000000576 0.000000029 17 6 -0.000000433 0.000002429 0.000000575 18 6 0.000000257 -0.000001518 -0.000001806 19 6 0.000000002 -0.000000154 0.000000001 20 6 -0.000000498 0.000002886 0.000000692 21 6 0.000000342 -0.000001597 0.000004207 22 6 0.000000560 -0.000003270 -0.000002245 23 6 -0.000000224 0.000001597 0.000000425 24 6 0.000000091 -0.000000819 -0.000001573 25 6 -0.000000039 0.000000647 0.000005734 26 6 0.000000222 -0.000001779 -0.000002103 27 6 -0.000000175 0.000000897 -0.000000783 28 6 0.000000129 -0.000001173 -0.000001715 29 6 -0.000000428 0.000001644 -0.000000596 30 6 -0.000000208 0.000000592 -0.000001016 31 6 0.000000002 0.000001432 -0.000000908 32 1 0.000000207 -0.000001405 -0.000002169 33 1 0.000000302 -0.000001492 0.000001625 34 1 0.000000464 -0.000002580 0.000001097 35 1 -0.000000445 0.000002185 -0.000002736 36 1 -0.000000387 0.000001752 -0.000003072 37 1 -0.000000219 0.000000701 -0.000004470 38 1 -0.000000270 0.000001830 0.000001927 39 1 -0.000000570 0.000003409 0.000000811 40 1 0.000000210 -0.000001173 -0.000000172 41 1 -0.000000725 0.000004247 0.000000967 42 1 0.000000577 -0.000002880 0.000003809 43 1 0.000000726 -0.000004400 -0.000002343 44 1 -0.000000144 0.000001627 0.000006629 45 1 0.000000504 -0.000003150 -0.000002657 46 1 -0.000000287 0.000001706 -0.000000449 47 1 0.000000304 -0.000001895 -0.000002200 48 1 -0.000000506 0.000002992 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006629 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000063 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -6.82D-12 DEPred=-1.06D-12 R= 6.43D+00 Trust test= 6.43D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00218 0.00277 0.00427 0.00478 0.00648 Eigenvalues --- 0.00735 0.00895 0.01265 0.01480 0.01506 Eigenvalues --- 0.01688 0.01872 0.01965 0.02061 0.02101 Eigenvalues --- 0.02147 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02216 0.02235 0.02248 0.02257 Eigenvalues --- 0.02276 0.02278 0.02290 0.02333 0.02473 Eigenvalues --- 0.02518 0.02609 0.02699 0.03648 0.03890 Eigenvalues --- 0.04996 0.05253 0.05372 0.05616 0.05624 Eigenvalues --- 0.05710 0.05996 0.06534 0.06625 0.06926 Eigenvalues --- 0.07591 0.08428 0.08575 0.09318 0.12405 Eigenvalues --- 0.14499 0.15383 0.15466 0.15879 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16025 0.16110 0.16217 0.16473 0.16943 Eigenvalues --- 0.17358 0.19284 0.20561 0.21919 0.22139 Eigenvalues --- 0.22824 0.22959 0.23282 0.23915 0.24079 Eigenvalues --- 0.24246 0.24720 0.24837 0.25006 0.25265 Eigenvalues --- 0.25528 0.25889 0.26164 0.26542 0.27307 Eigenvalues --- 0.28548 0.29007 0.29815 0.31268 0.32283 Eigenvalues --- 0.32695 0.33277 0.34177 0.34516 0.34525 Eigenvalues --- 0.34600 0.34663 0.34833 0.35055 0.35128 Eigenvalues --- 0.35490 0.35527 0.35566 0.35638 0.35682 Eigenvalues --- 0.35758 0.35910 0.36059 0.36155 0.36393 Eigenvalues --- 0.36594 0.40506 0.41701 0.42129 0.42595 Eigenvalues --- 0.43105 0.43612 0.44349 0.46018 0.46508 Eigenvalues --- 0.46764 0.46985 0.47559 0.47833 0.48013 Eigenvalues --- 0.48416 0.49148 0.49626 0.50208 0.52399 Eigenvalues --- 0.52597 0.53621 0.55454 0.56471 0.61661 Eigenvalues --- 0.64478 0.65574 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.12105311D-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= 2.18013467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 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-0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000486 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-6.921378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700878 2.596257 2 9 0 -3.549666 -1.000747 1.766277 3 9 0 -6.991796 -0.957080 -1.399270 4 8 0 -0.814826 0.236760 -1.265398 5 7 0 -2.119575 2.019195 0.700751 6 7 0 1.555878 -1.052529 0.249822 7 7 0 -1.849172 2.725827 -0.421498 8 7 0 -3.659163 3.572177 0.623312 9 7 0 8.633504 0.989686 -1.670665 10 6 0 -1.514224 -0.222252 -0.134408 11 6 0 -0.878659 -1.580659 0.289023 12 6 0 -1.367555 0.817615 1.004260 13 6 0 -2.998776 -0.433045 -0.467698 14 6 0 -0.819002 -2.561797 -0.886250 15 6 0 0.489607 -1.408119 0.897904 16 6 0 -3.943027 -0.806597 0.487188 17 6 0 -3.470923 -0.247093 -1.766968 18 6 0 2.659174 -0.984096 1.074753 19 6 0 -5.286093 -0.988995 0.207907 20 6 0 -4.810056 -0.419452 -2.100323 21 6 0 -3.204238 2.529799 1.300446 22 6 0 2.417780 -1.300078 2.383193 23 6 0 -5.695332 -0.787503 -1.100840 24 6 0 3.954253 -0.573952 0.498322 25 6 0 -2.799527 3.644626 -0.422062 26 6 0 5.152432 -0.726730 1.207226 27 6 0 3.990766 -0.016948 -0.785899 28 6 0 6.357916 -0.324198 0.655464 29 6 0 5.190841 0.387088 -1.349253 30 6 0 6.380031 0.235819 -0.627366 31 6 0 7.626268 0.652452 -1.204456 32 1 0 -1.530051 -1.997426 1.061959 33 1 0 -0.313458 1.081793 1.108047 34 1 0 -1.735774 0.429456 1.952761 35 1 0 -0.160519 -2.178922 -1.666697 36 1 0 -1.815209 -2.714706 -1.308012 37 1 0 -0.436361 -3.526950 -0.546305 38 1 0 -1.012983 1.183507 -1.365903 39 1 0 -2.758187 0.034115 -2.532320 40 1 0 -5.982962 -1.275849 0.984932 41 1 0 -5.163938 -0.272665 -3.113417 42 1 0 -3.613668 2.120718 2.212652 43 1 0 3.102714 -1.306877 3.218043 44 1 0 -2.867063 4.390561 -1.200722 45 1 0 5.152901 -1.174355 2.194770 46 1 0 3.064516 0.097393 -1.336233 47 1 0 7.280888 -0.447288 1.210391 48 1 0 5.210527 0.820012 -2.342926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447634 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599735 4.266360 6.292705 0.000000 5 N 5.073789 3.507216 6.083325 2.957226 0.000000 6 N 2.560109 5.326246 8.705822 3.094899 4.811214 7 N 5.960538 4.643855 6.400501 2.824445 1.353472 8 N 7.159367 4.714870 5.975906 4.773100 2.188168 9 N 9.347970 12.814212 15.748446 9.486943 11.059485 10 C 3.851021 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106905 6.372568 2.392344 3.829928 12 C 3.663080 2.940870 6.368562 2.407125 1.449637 13 C 5.014885 2.369897 4.133600 2.419628 2.855127 14 C 3.920840 4.114524 6.398570 2.824127 5.019518 15 C 1.745011 4.151596 7.839122 3.014473 4.311982 16 C 5.234330 1.352219 3.588365 3.734407 3.369820 17 C 6.251446 3.613588 3.610516 2.746004 3.612733 18 C 2.534318 6.247253 9.963068 4.362965 5.656507 19 C 6.542718 2.333202 2.343813 4.864703 4.395332 20 C 7.400212 4.108172 2.353828 4.133954 4.586033 21 C 5.943045 3.577859 5.813122 4.189376 1.340465 22 C 1.715536 6.006713 10.147157 5.111147 5.868200 23 C 7.497852 3.587439 1.341132 4.989543 4.889716 24 C 3.981575 7.622249 11.115918 5.148988 6.607328 25 C 7.097816 5.189511 6.301250 4.032840 2.089274 26 C 4.705541 8.724342 12.422929 6.530724 7.789654 27 C 4.968963 8.021196 11.039780 4.836114 6.610013 28 C 6.079533 9.992588 13.521734 7.446651 8.795533 29 C 6.287211 9.382381 12.256668 6.008133 7.765852 30 C 6.759383 10.288708 13.447103 7.223091 8.785648 31 C 8.190406 11.681602 14.707696 8.451543 10.023934 32 H 2.775221 2.359720 6.080348 3.304501 4.075691 33 H 3.334309 3.904265 7.419154 2.568791 2.075252 34 H 3.346371 2.317426 6.386264 3.352883 2.059637 35 H 4.388040 4.965856 6.944836 2.534695 5.202585 36 H 4.787515 3.923933 5.467598 3.116687 5.151465 37 H 3.827482 4.628435 7.092638 3.850434 5.928582 38 H 5.212856 4.584351 6.350545 0.972470 2.488770 39 H 6.458635 4.491694 4.493297 2.328693 3.847222 40 H 6.949115 2.570430 2.608405 5.836231 5.085650 41 H 8.353042 5.191087 2.597650 4.752838 5.391535 42 H 5.823257 3.153869 5.824996 4.845580 2.128020 43 H 2.452411 6.815827 11.105902 6.150705 6.683698 44 H 8.043806 6.191546 6.756487 4.633564 3.130130 45 H 4.439175 8.714839 12.667201 7.041148 8.082064 46 H 4.898313 7.387753 10.111641 3.882491 5.892149 47 H 6.780116 10.858924 14.518255 8.493411 9.732008 48 H 7.108270 9.845898 12.367103 6.148669 8.026980 6 7 8 9 10 6 N 0.000000 7 N 5.130401 0.000000 8 N 6.980262 2.254773 0.000000 9 N 7.612602 10.698650 12.768761 0.000000 10 C 3.203516 2.980903 4.424093 10.334663 0.000000 11 C 2.491471 4.471304 5.864697 10.046307 1.558366 12 C 3.551489 2.430230 3.603360 10.354034 1.549000 13 C 4.652254 3.361874 4.203358 11.780545 1.536038 14 C 3.034568 5.407052 6.926105 10.128090 2.553835 15 C 1.297454 4.929526 6.487761 8.869615 2.547015 16 C 5.509517 4.205705 4.390076 12.886120 2.574282 17 C 5.475847 3.643983 4.509511 12.167829 2.548439 18 C 1.379295 6.027228 7.802871 6.864821 4.411317 19 C 6.842394 5.099850 4.860427 14.184477 3.864204 20 C 6.815356 4.634443 4.967478 13.524037 3.842684 21 C 6.049429 2.199937 1.323639 12.301691 3.533941 22 C 2.314179 6.502391 7.985317 7.766081 4.791730 23 C 7.380690 5.253374 5.111310 14.449867 4.328414 24 C 2.458250 6.739018 8.670070 5.389328 5.516183 25 C 6.440826 1.321879 1.355370 11.803470 4.085033 26 C 3.736037 7.974670 9.821699 4.831791 6.819002 27 C 2.841448 6.462235 8.566744 4.832302 5.547207 28 C 4.873867 8.821496 10.748239 3.509340 7.912324 29 C 4.224038 7.476110 9.610326 3.509752 6.841420 30 C 5.069689 8.600134 10.652741 2.595174 7.922884 31 C 6.470820 9.731180 11.799427 1.160001 9.244387 32 H 3.327965 4.961008 5.978796 10.940197 2.140745 33 H 2.964169 2.720436 4.198895 9.368983 2.164732 34 H 3.991397 3.305039 3.917085 10.998409 2.197745 35 H 2.808528 5.334663 7.110541 9.347456 2.830014 36 H 4.068649 5.512392 6.830453 11.091873 2.771330 37 H 3.274995 6.411617 7.883658 10.194441 3.500354 38 H 3.769546 1.992451 4.082277 9.653246 1.934937 39 H 5.247120 3.539377 4.825729 11.464126 2.713513 40 H 7.577887 5.922809 5.388336 15.027505 4.725739 41 H 7.554833 5.217763 5.568689 13.929985 4.711417 42 H 6.375453 3.227747 2.152860 12.897775 3.925031 43 H 3.356744 7.350520 8.732742 7.730674 5.807878 44 H 7.161963 2.101102 2.150413 12.002076 4.923946 45 H 4.090994 8.431210 10.131708 5.633761 7.126157 46 H 2.472627 5.647100 7.818043 5.649926 4.744619 47 H 5.836502 9.802536 11.669853 3.492126 8.900175 48 H 4.856462 7.560646 9.749071 3.492491 7.154449 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528180 0.000000 14 C 1.532142 3.910929 3.075417 0.000000 15 C 1.507534 2.900734 3.870976 2.495323 0.000000 16 C 3.166827 3.088443 1.393901 3.837525 4.492078 17 C 3.567258 3.638333 1.394849 3.628527 4.912772 18 C 3.672808 4.411992 5.890264 4.293295 2.217677 19 C 4.447710 4.387819 2.448947 4.860637 5.831850 20 C 4.744814 4.797873 2.438521 4.689577 6.168732 21 C 4.829820 2.528380 3.456442 6.032856 5.414216 22 C 3.915454 4.551356 6.182104 4.770529 2.436310 23 C 5.075545 5.073214 2.792476 5.193532 6.529442 24 C 4.941083 5.523955 7.021230 5.352806 3.585983 25 C 5.612395 3.475188 4.082791 6.531281 6.171786 26 C 6.160061 6.703464 8.326693 6.588485 4.722490 27 C 5.226083 5.710759 7.009143 5.442444 4.126580 28 C 7.353978 7.817180 9.424491 7.674105 5.972496 29 C 6.587473 6.981184 8.277655 6.710328 5.511269 30 C 7.538430 7.938877 9.403983 7.727855 6.302862 31 C 8.919139 9.262535 10.705731 9.041859 7.719961 32 H 1.093361 2.820317 2.635203 2.149332 2.110264 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746495 1.088993 2.863164 4.224696 3.072739 35 H 2.167598 4.191680 3.541382 1.090545 2.755718 36 H 2.171108 4.245502 2.704244 1.092563 3.447523 37 H 2.163665 4.706019 4.018009 1.092473 2.726279 38 H 3.224506 2.424308 2.713556 3.780873 3.754881 39 H 3.755009 3.880094 2.130443 3.634384 4.939094 40 H 5.160534 5.068032 3.424298 5.641052 6.474505 41 H 5.625928 5.705830 3.422496 5.392483 7.024424 42 H 4.988067 2.864142 3.752876 6.272105 5.569391 43 H 4.950298 5.421956 7.181675 5.813768 3.495943 44 H 6.467500 4.458298 4.880763 7.254566 7.021122 45 H 6.338506 6.921098 8.607445 6.861581 4.845907 46 H 4.583224 5.063584 6.148108 4.728159 3.726673 47 H 8.289249 8.742885 10.415742 8.629905 6.866028 48 H 7.054684 7.380707 8.513477 7.064967 6.144481 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796811 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135682 2.424647 0.000000 21 C 3.512653 4.146236 6.839444 4.231982 4.779326 22 C 6.655691 7.280758 1.367527 8.011136 8.550966 23 C 2.364904 2.384065 8.635370 1.385963 1.384970 24 C 7.900714 7.769918 1.475711 9.254221 9.142753 25 C 4.684838 4.171932 7.311834 5.296254 4.834823 26 C 9.124265 9.134448 2.510005 10.489530 10.501689 27 C 8.073993 7.529427 2.484057 9.380439 8.907535 28 C 10.313605 10.123251 3.780472 11.671556 11.503349 29 C 9.392813 8.694988 3.763680 10.681034 10.061439 30 C 10.435247 9.928403 4.269681 11.759944 11.305619 31 C 11.782999 11.147791 5.704832 13.092676 12.514540 32 H 2.751525 3.851426 4.310058 3.981732 4.821666 33 H 4.138267 4.472274 3.620158 5.461274 5.724226 34 H 2.923645 4.159909 4.699424 4.202533 5.157455 35 H 4.563974 3.834161 4.110210 5.585837 4.990186 36 H 3.375091 3.006850 5.356555 4.162106 3.855523 37 H 4.556878 4.632068 4.321605 5.525392 5.585761 38 H 3.997451 2.872096 4.913251 5.045405 4.186480 39 H 3.350832 1.082975 6.587528 3.865994 2.145347 40 H 2.151576 3.865440 8.647525 1.082441 3.409973 41 H 3.839279 2.163303 8.902133 3.399889 1.083115 42 H 3.413924 4.632956 7.091066 4.060335 5.146412 43 H 7.572999 8.317823 2.212376 8.918186 9.575200 44 H 5.569308 4.710957 8.037662 6.064286 5.265048 45 H 9.262126 9.535487 2.740312 10.628009 10.875578 46 H 7.297104 6.558671 2.673345 8.561383 7.928420 47 H 11.252928 11.158234 4.654762 12.618535 12.536049 48 H 9.718177 8.765730 4.630847 10.952547 10.099862 21 22 23 24 25 21 C 0.000000 22 C 6.888207 0.000000 23 C 4.793351 8.844422 0.000000 24 C 7.843512 2.537863 9.783528 0.000000 25 C 2.091330 7.716206 5.337620 8.016049 0.000000 26 C 8.969260 3.031493 11.090756 1.400543 9.219381 27 C 7.912449 3.763489 9.721802 1.400290 7.723184 28 C 9.999805 4.411583 12.189342 2.421707 10.038495 29 C 9.060324 4.946468 10.952175 2.422040 8.678549 30 C 10.041764 5.207867 12.127892 2.794154 9.794202 31 C 11.273812 6.619059 13.399598 4.229327 10.874853 32 H 4.832757 4.221057 4.846770 5.693993 5.970480 33 H 3.238881 3.841740 6.110484 4.618075 3.884569 34 H 2.644493 4.519797 5.146219 5.958072 4.136263 35 H 6.343518 4.880738 5.735015 4.918800 6.513615 36 H 6.019825 5.791749 4.337326 6.413452 6.495760 37 H 6.910560 4.656934 5.955574 5.393416 7.551919 38 H 3.704526 5.656328 5.087193 5.589046 3.184286 39 H 4.595378 7.261747 3.369127 7.389952 4.182187 40 H 4.722691 8.516348 2.161401 9.973850 6.027019 41 H 5.583584 9.420761 2.144272 9.812077 5.308390 42 H 1.080324 6.936086 4.875480 8.214232 3.150689 43 H 7.627248 1.079887 9.814689 2.942649 8.520809 44 H 3.135597 8.553209 5.900968 8.606015 1.080414 45 H 9.184898 2.744484 11.344375 2.162215 9.659787 46 H 7.222601 4.025584 8.807576 2.146609 6.914157 47 H 10.899956 5.074696 13.184833 3.404348 11.001064 48 H 9.327691 5.884762 11.093451 3.405004 8.707992 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803775 6.149495 8.073720 7.527963 8.391102 33 H 5.758172 4.829141 6.832926 6.067803 6.966356 34 H 7.024242 6.363395 8.231573 7.673531 8.518265 35 H 6.212548 4.762679 7.163968 5.943251 7.049112 36 H 7.669843 6.423383 8.738978 7.662086 8.736752 37 H 6.492358 5.654818 7.606843 6.901435 7.786411 38 H 6.948550 5.178321 7.790331 6.254758 7.490007 39 H 8.782994 6.971439 9.664041 8.044332 9.336839 40 H 11.151141 10.207640 12.381901 11.535495 12.558990 41 H 11.193821 9.449410 12.122716 10.524685 11.819570 42 H 9.271642 8.449162 10.384360 9.654637 10.559003 43 H 2.929386 4.299315 4.257794 5.299999 5.282792 44 H 9.813113 8.162599 10.524952 8.998870 10.153785 45 H 1.084256 3.402137 2.131734 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280775 3.311165 0.000000 34 H 9.882589 2.593377 1.778221 0.000000 35 H 8.298458 3.058451 4.284257 4.731336 0.000000 36 H 10.024468 2.492503 4.744050 4.530420 1.775871 37 H 9.105303 2.474291 4.898214 4.856640 1.774414 38 H 8.657063 4.034874 2.572957 3.479159 3.481825 39 H 10.487252 4.307473 4.508503 4.617096 3.520612 40 H 13.918437 4.511654 6.141410 4.677966 6.461231 41 H 12.964927 5.797733 6.571337 6.157227 5.546261 42 H 11.839281 4.756539 3.631928 2.540550 6.742439 43 H 6.622689 5.156361 4.672051 5.294030 5.938842 44 H 11.139275 6.907511 4.774857 5.187931 7.120436 45 H 4.583612 6.828070 6.012674 7.077048 6.644736 46 H 4.597286 5.590137 4.284187 5.828424 3.961271 47 H 2.675855 8.947492 7.747429 9.089554 8.163990 48 H 2.675817 8.060186 6.518601 8.176586 6.188621 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980325 4.815874 0.000000 39 H 3.153436 4.692155 2.393192 0.000000 40 H 4.969715 6.178748 6.022918 4.948358 0.000000 41 H 4.520735 6.287323 4.733357 2.493878 4.298097 42 H 6.245867 7.042959 4.521944 5.253620 4.319435 43 H 6.830309 5.623530 6.644813 8.319561 9.356134 44 H 7.183504 8.308041 3.708111 4.556713 6.825988 45 H 7.949636 6.654925 7.500402 9.294680 11.201850 46 H 5.632088 5.100587 4.219778 5.944619 9.440893 47 H 9.706829 8.492716 8.836577 10.724862 13.291616 48 H 7.932607 7.349236 6.310213 8.009613 11.864294 41 42 43 44 45 41 H 0.000000 42 H 6.041410 0.000000 43 H 10.463963 7.607168 0.000000 44 H 5.538927 4.166621 9.360797 0.000000 45 H 11.637313 9.365391 2.295194 10.335253 0.000000 46 H 8.426315 7.828574 4.766012 7.323475 4.294959 47 H 13.175717 11.237906 4.714521 11.497789 2.454783 48 H 10.460265 10.015565 6.315926 8.905106 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627141 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975655952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554497367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1513 837. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000762 -0.000003726 -0.000002199 2 9 0.000000415 -0.000002287 -0.000000438 3 9 -0.000000222 0.000002024 0.000000522 4 8 -0.000000194 0.000001553 0.000000706 5 7 0.000000570 -0.000000973 0.000003160 6 7 0.000000056 -0.000000321 -0.000001894 7 7 -0.000000116 0.000000658 0.000004460 8 7 0.000000147 -0.000000472 0.000005886 9 7 -0.000000024 0.000002032 -0.000000693 10 6 -0.000000042 0.000000335 -0.000000024 11 6 -0.000000038 -0.000000438 -0.000001749 12 6 0.000000217 -0.000001301 0.000001783 13 6 -0.000000064 0.000000639 0.000000368 14 6 -0.000000245 0.000001242 -0.000002996 15 6 0.000000090 -0.000001145 -0.000001937 16 6 -0.000000120 -0.000000615 -0.000000163 17 6 -0.000000378 0.000002288 0.000000612 18 6 0.000000258 -0.000001744 -0.000001837 19 6 0.000000319 -0.000000167 0.000000270 20 6 -0.000000475 0.000002943 0.000000674 21 6 0.000000257 -0.000001701 0.000004223 22 6 0.000000382 -0.000003118 -0.000002162 23 6 -0.000000534 0.000001610 0.000000205 24 6 -0.000000012 -0.000000729 -0.000001581 25 6 0.000000015 0.000000485 0.000005313 26 6 0.000000301 -0.000001878 -0.000001898 27 6 -0.000000128 0.000000840 -0.000000803 28 6 0.000000425 -0.000000966 -0.000001870 29 6 -0.000000228 0.000001686 -0.000000722 30 6 -0.000000025 0.000000598 -0.000001019 31 6 -0.000000904 0.000001165 -0.000000542 32 1 0.000000128 -0.000001328 -0.000002262 33 1 0.000000253 -0.000001512 0.000001621 34 1 0.000000563 -0.000002586 0.000001097 35 1 -0.000000407 0.000002201 -0.000002819 36 1 -0.000000342 0.000001785 -0.000003041 37 1 -0.000000228 0.000000728 -0.000004437 38 1 -0.000000341 0.000001733 0.000001941 39 1 -0.000000633 0.000003409 0.000000787 40 1 0.000000138 -0.000001161 -0.000000210 41 1 -0.000000710 0.000004257 0.000000936 42 1 0.000000685 -0.000002953 0.000003759 43 1 0.000000667 -0.000004406 -0.000002297 44 1 -0.000000129 0.000001658 0.000006622 45 1 0.000000500 -0.000003023 -0.000002723 46 1 -0.000000295 0.000001634 -0.000000482 47 1 0.000000211 -0.000001822 -0.000002185 48 1 -0.000000523 0.000002870 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001829 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 0.000000080 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 5.68D-11 DEPred=-6.92D-11 R=-8.21D-01 Trust test=-8.21D-01 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00218 0.00277 0.00427 0.00478 0.00648 Eigenvalues --- 0.00735 0.00895 0.01265 0.01480 0.01506 Eigenvalues --- 0.01688 0.01872 0.01965 0.02061 0.02101 Eigenvalues --- 0.02147 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02216 0.02235 0.02248 0.02257 Eigenvalues --- 0.02276 0.02278 0.02290 0.02333 0.02473 Eigenvalues --- 0.02518 0.02609 0.02699 0.03648 0.03890 Eigenvalues --- 0.04996 0.05253 0.05372 0.05616 0.05624 Eigenvalues --- 0.05710 0.05996 0.06534 0.06625 0.06926 Eigenvalues --- 0.07591 0.08428 0.08575 0.09318 0.12405 Eigenvalues --- 0.14499 0.15383 0.15466 0.15879 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16025 0.16110 0.16217 0.16473 0.16943 Eigenvalues --- 0.17358 0.19284 0.20561 0.21919 0.22139 Eigenvalues --- 0.22824 0.22959 0.23282 0.23915 0.24079 Eigenvalues --- 0.24246 0.24720 0.24837 0.25006 0.25265 Eigenvalues --- 0.25528 0.25889 0.26164 0.26542 0.27307 Eigenvalues --- 0.28548 0.29007 0.29815 0.31268 0.32283 Eigenvalues --- 0.32695 0.33277 0.34177 0.34516 0.34525 Eigenvalues --- 0.34600 0.34663 0.34833 0.35055 0.35128 Eigenvalues --- 0.35490 0.35527 0.35566 0.35638 0.35682 Eigenvalues --- 0.35758 0.35910 0.36059 0.36155 0.36393 Eigenvalues --- 0.36594 0.40506 0.41701 0.42129 0.42595 Eigenvalues --- 0.43105 0.43612 0.44349 0.46018 0.46508 Eigenvalues --- 0.46764 0.46985 0.47559 0.47833 0.48013 Eigenvalues --- 0.48416 0.49148 0.49626 0.50208 0.52399 Eigenvalues --- 0.52597 0.53621 0.55454 0.56471 0.61661 Eigenvalues --- 0.64478 0.65574 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.82607313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59754 0.40246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 -0.00000 0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 -0.00000 0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 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R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 -0.00000 -0.00000 2.26769 A6 1.95220 -0.00000 0.00000 -0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 0.00000 1.94513 A16 1.96075 -0.00000 -0.00000 0.00000 -0.00000 1.96075 A17 1.85602 -0.00000 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0.00000 1.89214 A36 1.98580 0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 0.00000 2.11331 A38 2.18403 -0.00000 -0.00000 0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04238 0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 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2.10753 A73 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 -0.00000 0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 -0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12250 D5 -2.84333 0.00000 -0.00000 -0.00000 -0.00001 -2.84334 D6 -0.75757 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0.00000 0.00000 0.00000 -0.00074 D25 3.13555 -0.00000 -0.00000 -0.00000 -0.00000 3.13555 D26 0.01435 0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D30 -0.92145 0.00000 -0.00000 0.00000 -0.00000 -0.92145 D31 1.25031 0.00000 -0.00000 0.00000 -0.00000 1.25031 D32 -2.98723 0.00000 -0.00000 0.00000 -0.00000 -2.98723 D33 -2.99227 0.00000 -0.00000 0.00000 0.00000 -2.99227 D34 -0.82051 0.00000 -0.00000 0.00000 -0.00000 -0.82051 D35 1.22513 0.00000 -0.00000 0.00000 0.00000 1.22513 D36 1.17458 -0.00000 -0.00000 0.00000 -0.00000 1.17458 D37 -2.93684 -0.00000 -0.00000 0.00000 -0.00000 -2.93685 D38 -0.89120 -0.00000 -0.00000 0.00000 -0.00000 -0.89120 D39 1.23003 0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85413 0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 -0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 -0.00000 0.00000 0.00000 0.00000 1.20069 D44 -0.90652 0.00000 0.00000 0.00000 0.00000 -0.90652 D45 -0.88812 -0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20370 0.00000 0.00000 0.00000 0.00000 1.20370 D48 -3.07179 -0.00000 0.00000 0.00000 0.00000 -3.07179 D49 0.06329 -0.00000 0.00000 0.00000 0.00001 0.06330 D50 1.14850 -0.00000 0.00000 0.00000 0.00000 1.14850 D51 -1.99960 0.00000 0.00000 0.00000 0.00001 -1.99959 D52 -0.97020 0.00000 0.00000 0.00000 0.00000 -0.97020 D53 2.16488 0.00000 0.00000 0.00000 0.00001 2.16489 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98383 -0.00000 -0.00000 -0.00000 -0.00000 -0.98384 D56 -3.07148 -0.00000 -0.00000 -0.00000 -0.00000 -3.07149 D57 -1.07261 0.00000 0.00000 -0.00000 -0.00000 -1.07261 D58 3.10818 0.00000 0.00000 -0.00000 -0.00000 3.10818 D59 1.02053 0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.12418 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D81 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 0.00000 -0.00000 0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92618 -0.00000 -0.00004 0.00000 -0.00004 -2.92622 D90 0.21704 -0.00000 -0.00004 -0.00000 -0.00004 0.21699 D91 0.23007 -0.00000 -0.00005 0.00000 -0.00005 0.23002 D92 -2.90990 -0.00000 -0.00005 0.00000 -0.00005 -2.90995 D93 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 0.00000 -0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 -0.00000 -0.00000 0.02399 D103 0.00931 0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 -0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 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 0.000028 0.000004 NO Predicted change in Energy=-2.674626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700880 2.596252 2 9 0 -3.549671 -1.000747 1.766273 3 9 0 -6.991792 -0.957082 -1.399284 4 8 0 -0.814825 0.236772 -1.265392 5 7 0 -2.119579 2.019194 0.700767 6 7 0 1.555879 -1.052529 0.249819 7 7 0 -1.849181 2.725832 -0.421478 8 7 0 -3.659169 3.572176 0.623343 9 7 0 8.633508 0.989669 -1.670673 10 6 0 -1.514224 -0.222247 -0.134406 11 6 0 -0.878658 -1.580656 0.289017 12 6 0 -1.367557 0.817613 1.004269 13 6 0 -2.998776 -0.433040 -0.467700 14 6 0 -0.818999 -2.561787 -0.886262 15 6 0 0.489607 -1.408118 0.897900 16 6 0 -3.943029 -0.806595 0.487183 17 6 0 -3.470919 -0.247088 -1.766971 18 6 0 2.659174 -0.984096 1.074751 19 6 0 -5.286094 -0.988995 0.207898 20 6 0 -4.810051 -0.419450 -2.100330 21 6 0 -3.204241 2.529794 1.300469 22 6 0 2.417778 -1.300078 2.383190 23 6 0 -5.695330 -0.787502 -1.100850 24 6 0 3.954254 -0.573954 0.498320 25 6 0 -2.799537 3.644630 -0.422034 26 6 0 5.152428 -0.726684 1.207245 27 6 0 3.990775 -0.017001 -0.785923 28 6 0 6.357912 -0.324155 0.655481 29 6 0 5.190850 0.387031 -1.349279 30 6 0 6.380033 0.235810 -0.627371 31 6 0 7.626270 0.652438 -1.204463 32 1 0 -1.530051 -1.997427 1.061950 33 1 0 -0.313460 1.081793 1.108055 34 1 0 -1.735773 0.429448 1.952768 35 1 0 -0.160518 -2.178906 -1.666706 36 1 0 -1.815206 -2.714696 -1.308024 37 1 0 -0.436356 -3.526940 -0.546321 38 1 0 -1.012988 1.183519 -1.365895 39 1 0 -2.758182 0.034121 -2.532322 40 1 0 -5.982965 -1.275850 0.984920 41 1 0 -5.163930 -0.272662 -3.113425 42 1 0 -3.613666 2.120706 2.212675 43 1 0 3.102710 -1.306881 3.218042 44 1 0 -2.867076 4.390569 -1.200691 45 1 0 5.152892 -1.174267 2.194807 46 1 0 3.064530 0.097304 -1.336273 47 1 0 7.280879 -0.447207 1.210425 48 1 0 5.210541 0.819915 -2.342970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599732 4.266360 6.292705 0.000000 5 N 5.073784 3.507208 6.083329 2.957227 0.000000 6 N 2.560109 5.326251 8.705821 3.094899 4.811219 7 N 5.960535 4.643846 6.400500 2.824447 1.353472 8 N 7.159361 4.714859 5.975916 4.773104 2.188169 9 N 9.347972 12.814219 15.748444 9.486944 11.059499 10 C 3.851019 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106910 6.372567 2.392343 3.829927 12 C 3.663076 2.940868 6.368566 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855128 14 C 3.920841 4.114530 6.398566 2.824127 5.019518 15 C 1.745011 4.151601 7.839121 3.014472 4.311982 16 C 5.234332 1.352219 3.588365 3.734407 3.369818 17 C 6.251443 3.613587 3.610516 2.746004 3.612740 18 C 2.534319 6.247258 9.963068 4.362964 5.656509 19 C 6.542720 2.333202 2.343813 4.864703 4.395331 20 C 7.400210 4.108172 2.353828 4.133954 4.586041 21 C 5.943037 3.577850 5.813133 4.189379 1.340465 22 C 1.715536 6.006716 10.147156 5.111144 5.868196 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622254 11.115917 5.148988 6.607333 25 C 7.097811 5.189500 6.301251 4.032843 2.089274 26 C 4.705541 8.724342 12.422928 6.530719 7.789637 27 C 4.968966 8.021208 11.039779 4.836122 6.610050 28 C 6.079533 9.992589 13.521733 7.446647 8.795521 29 C 6.287214 9.382393 12.256667 6.008140 7.765888 30 C 6.759385 10.288714 13.447102 7.223092 8.785660 31 C 8.190407 11.681608 14.707694 8.451543 10.023947 32 H 2.775223 2.359726 6.080346 3.304500 4.075690 33 H 3.334306 3.904265 7.419156 2.568789 2.075252 34 H 3.346364 2.317426 6.386271 3.352882 2.059637 35 H 4.388042 4.965860 6.944831 2.534694 5.202586 36 H 4.787517 3.923938 5.467593 3.116688 5.151466 37 H 3.827485 4.628442 7.092634 3.850433 5.928582 38 H 5.212855 4.584348 6.350542 0.972470 2.488773 39 H 6.458631 4.491694 4.493296 2.328694 3.847232 40 H 6.949118 2.570430 2.608405 5.836232 5.085648 41 H 8.353039 5.191087 2.597650 4.752838 5.391544 42 H 5.823248 3.153861 5.825012 4.845582 2.128019 43 H 2.452410 6.815830 11.105901 6.150702 6.683693 44 H 8.043803 6.191534 6.756485 4.633568 3.130130 45 H 4.439174 8.714835 12.667202 7.041140 8.082028 46 H 4.898316 7.387771 10.111642 3.882508 5.892213 47 H 6.780116 10.858922 14.518253 8.493404 9.731983 48 H 7.108273 9.845913 12.367102 6.148680 8.027034 6 7 8 9 10 6 N 0.000000 7 N 5.130408 0.000000 8 N 6.980267 2.254773 0.000000 9 N 7.612601 10.698669 12.768780 0.000000 10 C 3.203518 2.980902 4.424095 10.334666 0.000000 11 C 2.491471 4.471304 5.864698 10.046306 1.558366 12 C 3.551493 2.430230 3.603360 10.354043 1.549000 13 C 4.652255 3.361872 4.203362 11.780546 1.536038 14 C 3.034565 5.407052 6.926108 10.128081 2.553835 15 C 1.297454 4.929527 6.487762 8.869615 2.547015 16 C 5.509520 4.205699 4.390074 12.886124 2.574282 17 C 5.475845 3.643987 4.509525 12.167826 2.548439 18 C 1.379295 6.027233 7.802873 6.864821 4.411318 19 C 6.842396 5.099845 4.860427 14.184479 3.864204 20 C 6.815354 4.634446 4.967494 13.524034 3.842684 21 C 6.049433 2.199937 1.323639 12.301706 3.533943 22 C 2.314179 6.502389 7.985312 7.766083 4.791728 23 C 7.380689 5.253373 5.111319 14.449866 4.328415 24 C 2.458250 6.739027 8.670077 5.389328 5.516185 25 C 6.440833 1.321879 1.355371 11.803492 4.085033 26 C 3.736041 7.974656 9.821678 4.831790 6.818998 27 C 2.841443 6.462278 8.566787 4.832301 5.547216 28 C 4.873870 8.821488 10.748224 3.509340 7.912322 29 C 4.224034 7.476152 9.610370 3.509752 6.841429 30 C 5.069689 8.600150 10.652755 2.595174 7.922886 31 C 6.470819 9.731198 11.799444 1.160001 9.244389 32 H 3.327965 4.961007 5.978796 10.940197 2.140744 33 H 2.964174 2.720437 4.198895 9.368994 2.164732 34 H 3.991398 3.305039 3.917085 10.998416 2.197745 35 H 2.808525 5.334663 7.110543 9.347447 2.830014 36 H 4.068647 5.512392 6.830456 11.091864 2.771330 37 H 3.274989 6.411617 7.883659 10.194428 3.500353 38 H 3.769551 1.992454 4.082281 9.653255 1.934936 39 H 5.247117 3.539386 4.825747 11.464122 2.713513 40 H 7.577889 5.922802 5.388332 15.027509 4.725740 41 H 7.554829 5.217769 5.568709 13.929979 4.711417 42 H 6.375454 3.227746 2.152861 12.897787 3.925032 43 H 3.356744 7.350518 8.732735 7.730679 5.807876 44 H 7.161971 2.101102 2.150413 12.002101 4.923946 45 H 4.091002 8.431177 10.131664 5.633759 7.126150 46 H 2.472616 5.647173 7.818116 5.649925 4.744637 47 H 5.836506 9.802514 11.669822 3.492126 8.900169 48 H 4.856456 7.560710 9.749139 3.492491 7.154462 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166829 3.088444 1.393901 3.837527 4.492080 17 C 3.567255 3.638337 1.394849 3.628520 4.912769 18 C 3.672808 4.411993 5.890264 4.293293 2.217677 19 C 4.447711 4.387821 2.448947 4.860637 5.831851 20 C 4.744810 4.797877 2.438521 4.689570 6.168730 21 C 4.829820 2.528380 3.456447 6.032857 5.414215 22 C 3.915454 4.551352 6.182102 4.770530 2.436310 23 C 5.075544 5.073218 2.792477 5.193528 6.529442 24 C 4.941083 5.523958 7.021230 5.352803 3.585983 25 C 5.612395 3.475188 4.082790 6.531282 6.171787 26 C 6.160066 6.703451 8.326691 6.588498 4.722493 27 C 5.226078 5.710786 7.009149 5.442419 4.126578 28 C 7.353981 7.817170 9.424489 7.674114 5.972499 29 C 6.587468 6.981209 8.277660 6.710305 5.511266 30 C 7.538430 7.938885 9.403984 7.727848 6.302862 31 C 8.919137 9.262543 10.705732 9.041851 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624641 34 H 2.746494 1.088993 2.863167 4.224695 3.072737 35 H 2.167598 4.191680 3.541380 1.090545 2.755718 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706019 4.018009 1.092473 2.726278 38 H 3.224505 2.424310 2.713553 3.780872 3.754882 39 H 3.755005 3.880099 2.130443 3.634375 4.939090 40 H 5.160536 5.068033 3.424298 5.641054 6.474508 41 H 5.625923 5.705835 3.422496 5.392474 7.024420 42 H 4.988067 2.864141 3.752882 6.272106 5.569388 43 H 4.950297 5.421951 7.181673 5.813769 3.495943 44 H 6.467500 4.458298 4.880761 7.254567 7.021124 45 H 6.338516 6.921070 8.607441 6.861609 4.845914 46 H 4.583214 5.063632 6.148118 4.728115 3.726668 47 H 8.289255 8.742866 10.415738 8.629922 6.866032 48 H 7.054676 7.380744 8.513485 7.064932 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796809 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512653 4.146249 6.839444 4.231985 4.779341 22 C 6.655692 7.280755 1.367527 8.011137 8.550963 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900717 7.769916 1.475711 9.254223 9.142751 25 C 4.684832 4.171940 7.311839 5.296249 4.834830 26 C 9.124265 9.134445 2.510006 10.489530 10.501687 27 C 8.074001 7.529427 2.484058 9.380444 8.907534 28 C 10.313605 10.123248 3.780473 11.671556 11.503346 29 C 9.392820 8.694988 3.763681 10.681039 10.061436 30 C 10.435250 9.928401 4.269682 11.759946 11.305616 31 C 11.783002 11.147788 5.704832 13.092678 12.514536 32 H 2.751527 3.851422 4.310059 3.981733 4.821663 33 H 4.138268 4.472276 3.620160 5.461276 5.724229 34 H 2.923648 4.159915 4.699423 4.202538 5.157462 35 H 4.563975 3.834153 4.110209 5.585836 4.990178 36 H 3.375092 3.006843 5.356554 4.162106 3.855516 37 H 4.556881 4.632061 4.321602 5.525393 5.585754 38 H 3.997448 2.872095 4.913255 5.045401 4.186477 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413926 4.632970 7.091064 4.060343 5.146430 43 H 7.572999 8.317820 2.212377 8.918187 9.575198 44 H 5.569301 4.710963 8.037667 6.064279 5.265053 45 H 9.262124 9.535484 2.740314 10.628008 10.875577 46 H 7.297116 6.558674 2.673345 8.561391 7.928420 47 H 11.252926 11.158230 4.654762 12.618534 12.536046 48 H 9.718187 8.765731 4.630847 10.952554 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888200 0.000000 23 C 4.793361 8.844422 0.000000 24 C 7.843516 2.537864 9.783528 0.000000 25 C 2.091330 7.716204 5.337621 8.016058 0.000000 26 C 8.969239 3.031491 11.090755 1.400543 9.219364 27 C 7.912487 3.763494 9.721804 1.400290 7.723230 28 C 9.999790 4.411582 12.189341 2.421708 10.038484 29 C 9.060361 4.946473 10.952176 2.422041 8.678595 30 C 10.041775 5.207869 12.127891 2.794155 9.794219 31 C 11.273825 6.619061 13.399597 4.229327 10.874873 32 H 4.832756 4.221058 4.846769 5.693994 5.970478 33 H 3.238880 3.841737 6.110487 4.618080 3.884570 34 H 2.644493 4.519791 5.146226 5.958074 4.136263 35 H 6.343519 4.880739 5.735010 4.918797 6.513616 36 H 6.019828 5.791749 4.337322 6.413449 6.495761 37 H 6.910561 4.656934 5.955571 5.393409 7.551920 38 H 3.704530 5.656328 5.087190 5.589052 3.184289 39 H 4.595393 7.261743 3.369127 7.389949 4.182200 40 H 4.722690 8.516351 2.161401 9.973854 6.027011 41 H 5.583602 9.420757 2.144272 9.812073 5.308401 42 H 1.080324 6.936077 4.875494 8.214233 3.150689 43 H 7.627240 1.079887 9.814688 2.942651 8.520806 44 H 3.135597 8.553208 5.900967 8.606026 1.080414 45 H 9.184855 2.744479 11.344375 2.162215 9.659748 46 H 7.222666 4.025590 8.807579 2.146609 6.914233 47 H 10.899926 5.074694 13.184831 3.404348 11.001038 48 H 9.327749 5.884767 11.093452 3.405004 8.708063 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149491 8.073724 7.527960 8.391102 33 H 5.758156 4.829175 6.832914 6.067834 6.966365 34 H 7.024226 6.363418 8.231561 7.673553 8.518270 35 H 6.212562 4.762651 7.163978 5.943225 7.049105 36 H 7.669856 6.423360 8.738987 7.662064 8.736745 37 H 6.492375 5.654783 7.606855 6.901403 7.786400 38 H 6.948544 5.178344 7.790327 6.254780 7.490015 39 H 8.782990 6.971437 9.664037 8.044329 9.336835 40 H 11.151142 10.207647 12.381902 11.535501 12.558994 41 H 11.193818 9.449405 12.122712 10.524679 11.819564 42 H 9.271619 8.449195 10.384342 9.654669 10.559011 43 H 2.929381 4.299324 4.257793 5.300008 5.282797 44 H 9.813097 8.162648 10.524942 8.998920 10.153805 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280785 3.311166 0.000000 34 H 9.882595 2.593377 1.778221 0.000000 35 H 8.298449 3.058451 4.284256 4.731335 0.000000 36 H 10.024460 2.492502 4.744050 4.530421 1.775871 37 H 9.105290 2.474291 4.898213 4.856639 1.774414 38 H 8.657072 4.034873 2.572958 3.479161 3.481823 39 H 10.487248 4.307468 4.508506 4.617102 3.520601 40 H 13.918440 4.511657 6.141411 4.677971 6.461232 41 H 12.964921 5.797728 6.571340 6.157234 5.546251 42 H 11.839291 4.756537 3.631926 2.540549 6.742440 43 H 6.622694 5.156362 4.672048 5.294023 5.938843 44 H 11.139298 6.907509 4.774857 5.187931 7.120438 45 H 4.583611 6.828081 6.012640 7.077018 6.644765 46 H 4.597285 5.590130 4.284247 5.828466 3.961218 47 H 2.675854 8.947498 7.747406 9.089533 8.164009 48 H 2.675816 8.060179 6.518646 8.176619 6.188581 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815872 0.000000 39 H 3.153427 4.692145 2.393193 0.000000 40 H 4.969717 6.178752 6.022914 4.948357 0.000000 41 H 4.520725 6.287313 4.733355 2.493877 4.298097 42 H 6.245870 7.042959 4.521947 5.253635 4.319439 43 H 6.830309 5.623530 6.644813 8.319557 9.356136 44 H 7.183505 8.308042 3.708114 4.556725 6.825977 45 H 7.949662 6.654964 7.500388 9.294677 11.201850 46 H 5.632048 5.100527 4.219821 5.944619 9.440903 47 H 9.706845 8.492740 8.836567 10.724857 13.291616 48 H 7.932573 7.349187 6.310246 8.009612 11.864302 41 42 43 44 45 41 H 0.000000 42 H 6.041430 0.000000 43 H 10.463959 7.607157 0.000000 44 H 5.538937 4.166622 9.360795 0.000000 45 H 11.637312 9.365346 2.295177 10.335216 0.000000 46 H 8.426310 7.828632 4.766023 7.323555 4.294959 47 H 13.175713 11.237873 4.714516 11.497763 2.454782 48 H 10.460258 10.015617 6.315937 8.905182 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627140 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972343641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551185192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000003506 -0.000002303 2 9 0.000000395 -0.000002278 -0.000000396 3 9 -0.000000297 0.000002028 0.000000497 4 8 -0.000000263 0.000001664 0.000000648 5 7 0.000000333 -0.000000895 0.000003333 6 7 0.000000055 -0.000000333 -0.000001694 7 7 -0.000000059 0.000000546 0.000004166 8 7 0.000000174 -0.000000770 0.000005745 9 7 -0.000000300 0.000001967 -0.000000601 10 6 -0.000000025 0.000000209 0.000000105 11 6 0.000000018 -0.000000378 -0.000001751 12 6 0.000000230 -0.000001327 0.000001561 13 6 -0.000000108 0.000000671 0.000000218 14 6 -0.000000255 0.000001146 -0.000003106 15 6 0.000000192 -0.000001315 -0.000001857 16 6 0.000000009 -0.000000588 -0.000000048 17 6 -0.000000387 0.000002395 0.000000640 18 6 0.000000151 -0.000001605 -0.000001855 19 6 0.000000139 -0.000000158 0.000000126 20 6 -0.000000496 0.000002904 0.000000688 21 6 0.000000356 -0.000001659 0.000004209 22 6 0.000000509 -0.000003264 -0.000002139 23 6 -0.000000359 0.000001603 0.000000314 24 6 0.000000130 -0.000000775 -0.000001542 25 6 0.000000048 0.000000664 0.000005628 26 6 0.000000300 -0.000001800 -0.000002001 27 6 -0.000000162 0.000000903 -0.000000892 28 6 0.000000187 -0.000001063 -0.000001786 29 6 -0.000000290 0.000001616 -0.000000607 30 6 -0.000000106 0.000000629 -0.000001072 31 6 -0.000000369 0.000001301 -0.000000736 32 1 0.000000205 -0.000001368 -0.000002196 33 1 0.000000296 -0.000001519 0.000001623 34 1 0.000000502 -0.000002589 0.000001099 35 1 -0.000000440 0.000002186 -0.000002743 36 1 -0.000000365 0.000001765 -0.000003064 37 1 -0.000000232 0.000000708 -0.000004459 38 1 -0.000000300 0.000001786 0.000001937 39 1 -0.000000580 0.000003413 0.000000806 40 1 0.000000177 -0.000001171 -0.000000194 41 1 -0.000000726 0.000004252 0.000000952 42 1 0.000000629 -0.000002869 0.000003764 43 1 0.000000712 -0.000004405 -0.000002333 44 1 -0.000000139 0.000001646 0.000006621 45 1 0.000000485 -0.000003099 -0.000002670 46 1 -0.000000308 0.000001657 -0.000000460 47 1 0.000000269 -0.000001861 -0.000002180 48 1 -0.000000523 0.000002934 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000021 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -6.05D-11 DEPred=-2.67D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00218 0.00277 0.00427 0.00478 0.00648 Eigenvalues --- 0.00735 0.00895 0.01265 0.01480 0.01506 Eigenvalues --- 0.01688 0.01872 0.01965 0.02061 0.02101 Eigenvalues --- 0.02147 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02216 0.02235 0.02248 0.02257 Eigenvalues --- 0.02276 0.02278 0.02290 0.02333 0.02473 Eigenvalues --- 0.02518 0.02609 0.02699 0.03648 0.03890 Eigenvalues --- 0.04996 0.05253 0.05372 0.05616 0.05624 Eigenvalues --- 0.05710 0.05996 0.06534 0.06625 0.06926 Eigenvalues --- 0.07591 0.08428 0.08575 0.09318 0.12405 Eigenvalues --- 0.14499 0.15383 0.15466 0.15879 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16025 0.16110 0.16217 0.16473 0.16943 Eigenvalues --- 0.17358 0.19284 0.20561 0.21919 0.22139 Eigenvalues --- 0.22824 0.22959 0.23282 0.23915 0.24079 Eigenvalues --- 0.24246 0.24720 0.24837 0.25006 0.25265 Eigenvalues --- 0.25528 0.25889 0.26164 0.26542 0.27307 Eigenvalues --- 0.28548 0.29007 0.29815 0.31268 0.32283 Eigenvalues --- 0.32695 0.33277 0.34177 0.34516 0.34525 Eigenvalues --- 0.34600 0.34663 0.34833 0.35055 0.35128 Eigenvalues --- 0.35490 0.35527 0.35566 0.35638 0.35682 Eigenvalues --- 0.35758 0.35910 0.36059 0.36155 0.36393 Eigenvalues --- 0.36594 0.40506 0.41701 0.42129 0.42595 Eigenvalues --- 0.43105 0.43612 0.44349 0.46018 0.46508 Eigenvalues --- 0.46764 0.46985 0.47559 0.47833 0.48013 Eigenvalues --- 0.48416 0.49148 0.49626 0.50208 0.52399 Eigenvalues --- 0.52597 0.53621 0.55454 0.56471 0.61661 Eigenvalues --- 0.64478 0.65574 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.23844715D-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= 2.18013464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 -0.00000 0.00000 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-0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.996308D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700883 2.596252 2 9 0 -3.549671 -1.000743 1.766273 3 9 0 -6.991792 -0.957077 -1.399284 4 8 0 -0.814824 0.236770 -1.265393 5 7 0 -2.119576 2.019193 0.700767 6 7 0 1.555878 -1.052531 0.249819 7 7 0 -1.849180 2.725831 -0.421479 8 7 0 -3.659166 3.572175 0.623344 9 7 0 8.633505 0.989675 -1.670672 10 6 0 -1.514223 -0.222248 -0.134407 11 6 0 -0.878659 -1.580658 0.289016 12 6 0 -1.367554 0.817612 1.004267 13 6 0 -2.998775 -0.433041 -0.467701 14 6 0 -0.819000 -2.561790 -0.886261 15 6 0 0.489607 -1.408121 0.897900 16 6 0 -3.943029 -0.806593 0.487183 17 6 0 -3.470919 -0.247089 -1.766972 18 6 0 2.659173 -0.984097 1.074751 19 6 0 -5.286094 -0.988991 0.207898 20 6 0 -4.810051 -0.419449 -2.100330 21 6 0 -3.204237 2.529793 1.300470 22 6 0 2.417777 -1.300080 2.383190 23 6 0 -5.695330 -0.787499 -1.100850 24 6 0 3.954253 -0.573954 0.498320 25 6 0 -2.799535 3.644629 -0.422034 26 6 0 5.152426 -0.726682 1.207245 27 6 0 3.990773 -0.017001 -0.785923 28 6 0 6.357910 -0.324152 0.655482 29 6 0 5.190848 0.387032 -1.349279 30 6 0 6.380031 0.235813 -0.627370 31 6 0 7.626268 0.652443 -1.204462 32 1 0 -1.530052 -1.997428 1.061950 33 1 0 -0.313457 1.081791 1.108052 34 1 0 -1.735769 0.429447 1.952767 35 1 0 -0.160517 -2.178911 -1.666705 36 1 0 -1.815207 -2.714697 -1.308025 37 1 0 -0.436360 -3.526944 -0.546320 38 1 0 -1.012987 1.183516 -1.365897 39 1 0 -2.758181 0.034118 -2.532323 40 1 0 -5.982965 -1.275844 0.984921 41 1 0 -5.163930 -0.272662 -3.113426 42 1 0 -3.613661 2.120706 2.212676 43 1 0 3.102710 -1.306882 3.218042 44 1 0 -2.867075 4.390568 -1.200691 45 1 0 5.152891 -1.174264 2.194808 46 1 0 3.064528 0.097302 -1.336273 47 1 0 7.280877 -0.447202 1.210426 48 1 0 5.210539 0.819916 -2.342970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599732 4.266360 6.292705 0.000000 5 N 5.073783 3.507206 6.083329 2.957228 0.000000 6 N 2.560109 5.326251 8.705821 3.094898 4.811216 7 N 5.960535 4.643844 6.400498 2.824448 1.353472 8 N 7.159360 4.714855 5.975914 4.773105 2.188169 9 N 9.347972 12.814216 15.748441 9.486941 11.059492 10 C 3.851019 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106911 6.372567 2.392344 3.829927 12 C 3.663075 2.940868 6.368566 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855128 14 C 3.920841 4.114531 6.398567 2.824127 5.019518 15 C 1.745011 4.151602 7.839121 3.014472 4.311981 16 C 5.234332 1.352219 3.588365 3.734407 3.369817 17 C 6.251443 3.613587 3.610516 2.746004 3.612741 18 C 2.534318 6.247257 9.963067 4.362963 5.656506 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586041 21 C 5.943036 3.577846 5.813132 4.189380 1.340465 22 C 1.715535 6.006716 10.147155 5.111143 5.868194 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622253 11.115916 5.148986 6.607329 25 C 7.097811 5.189496 6.301249 4.032844 2.089274 26 C 4.705541 8.724341 12.422927 6.530717 7.789632 27 C 4.968966 8.021207 11.039778 4.836120 6.610045 28 C 6.079533 9.992588 13.521731 7.446645 8.795515 29 C 6.287214 9.382391 12.256666 6.008137 7.765883 30 C 6.759385 10.288712 13.447100 7.223089 8.785654 31 C 8.190407 11.681606 14.707692 8.451540 10.023940 32 H 2.775223 2.359727 6.080346 3.304500 4.075689 33 H 3.334306 3.904265 7.419156 2.568788 2.075252 34 H 3.346362 2.317426 6.386272 3.352882 2.059637 35 H 4.388041 4.965862 6.944833 2.534696 5.202587 36 H 4.787517 3.923940 5.467595 3.116687 5.151466 37 H 3.827485 4.628443 7.092634 3.850434 5.928582 38 H 5.212856 4.584347 6.350541 0.972470 2.488773 39 H 6.458631 4.491694 4.493296 2.328693 3.847234 40 H 6.949119 2.570430 2.608405 5.836231 5.085646 41 H 8.353039 5.191087 2.597650 4.752837 5.391545 42 H 5.823245 3.153858 5.825013 4.845582 2.128019 43 H 2.452410 6.815829 11.105901 6.150701 6.683691 44 H 8.043803 6.191530 6.756481 4.633569 3.130130 45 H 4.439175 8.714834 12.667201 7.041139 8.082023 46 H 4.898316 7.387769 10.111640 3.882506 5.892209 47 H 6.780116 10.858921 14.518252 8.493402 9.731977 48 H 7.108273 9.845911 12.367099 6.148678 8.027028 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980265 2.254773 0.000000 9 N 7.612601 10.698663 12.768773 0.000000 10 C 3.203517 2.980902 4.424094 10.334663 0.000000 11 C 2.491470 4.471304 5.864697 10.046305 1.558366 12 C 3.551490 2.430230 3.603360 10.354037 1.549000 13 C 4.652254 3.361871 4.203361 11.780543 1.536038 14 C 3.034566 5.407053 6.926108 10.128083 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509519 4.205697 4.390071 12.886121 2.574282 17 C 5.475844 3.643987 4.509526 12.167824 2.548439 18 C 1.379295 6.027231 7.802870 6.864821 4.411316 19 C 6.842395 5.099842 4.860424 14.184477 3.864204 20 C 6.815353 4.634445 4.967494 13.524031 3.842684 21 C 6.049430 2.199937 1.323639 12.301698 3.533943 22 C 2.314179 6.502388 7.985309 7.766083 4.791727 23 C 7.380689 5.253370 5.111317 14.449863 4.328415 24 C 2.458250 6.739024 8.670073 5.389328 5.516183 25 C 6.440832 1.321879 1.355371 11.803485 4.085033 26 C 3.736041 7.974652 9.821673 4.831790 6.818996 27 C 2.841443 6.462275 8.566783 4.832301 5.547214 28 C 4.873870 8.821483 10.748219 3.509340 7.912319 29 C 4.224034 7.476147 9.610365 3.509752 6.841426 30 C 5.069689 8.600145 10.652749 2.595174 7.922884 31 C 6.470819 9.731193 11.799437 1.160001 9.244387 32 H 3.327965 4.961006 5.978794 10.940197 2.140744 33 H 2.964170 2.720437 4.198895 9.368987 2.164732 34 H 3.991395 3.305039 3.917085 10.998409 2.197745 35 H 2.808525 5.334666 7.110545 9.347448 2.830015 36 H 4.068647 5.512391 6.830456 11.091865 2.771330 37 H 3.274992 6.411617 7.883659 10.194433 3.500353 38 H 3.769550 1.992455 4.082283 9.653252 1.934936 39 H 5.247115 3.539387 4.825749 11.464119 2.713513 40 H 7.577889 5.922799 5.388328 15.027507 4.725740 41 H 7.554828 5.217768 5.568710 13.929976 4.711417 42 H 6.375451 3.227746 2.152861 12.897778 3.925032 43 H 3.356744 7.350517 8.732732 7.730679 5.807875 44 H 7.161970 2.101102 2.150413 12.002095 4.923946 45 H 4.091003 8.431174 10.131659 5.633759 7.126148 46 H 2.472616 5.647170 7.818113 5.649925 4.744635 47 H 5.836506 9.802510 11.669815 3.492126 8.900167 48 H 4.856455 7.560706 9.749134 3.492491 7.154459 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492080 17 C 3.567254 3.638337 1.394849 3.628521 4.912769 18 C 3.672808 4.411990 5.890263 4.293294 2.217677 19 C 4.447711 4.387821 2.448947 4.860639 5.831851 20 C 4.744810 4.797877 2.438521 4.689571 6.168729 21 C 4.829820 2.528380 3.456447 6.032857 5.414214 22 C 3.915454 4.551350 6.182102 4.770530 2.436310 23 C 5.075544 5.073218 2.792477 5.193529 6.529442 24 C 4.941083 5.523954 7.021229 5.352804 3.585983 25 C 5.612395 3.475188 4.082789 6.531283 6.171787 26 C 6.160066 6.703446 8.326689 6.588500 4.722493 27 C 5.226078 5.710782 7.009147 5.442420 4.126578 28 C 7.353981 7.817165 9.424487 7.674115 5.972499 29 C 6.587467 6.981204 8.277658 6.710306 5.511266 30 C 7.538429 7.938880 9.403982 7.727850 6.302862 31 C 8.919137 9.262538 10.705729 9.041853 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624641 34 H 2.746493 1.088993 2.863168 4.224695 3.072735 35 H 2.167598 4.191680 3.541382 1.090545 2.755717 36 H 2.171108 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424310 2.713552 3.780872 3.754883 39 H 3.755004 3.880100 2.130443 3.634374 4.939089 40 H 5.160537 5.068032 3.424298 5.641056 6.474508 41 H 5.625923 5.705836 3.422496 5.392474 7.024420 42 H 4.988065 2.864141 3.752882 6.272106 5.569386 43 H 4.950297 5.421949 7.181672 5.813769 3.495943 44 H 6.467501 4.458298 4.880760 7.254568 7.021125 45 H 6.338516 6.921066 8.607440 6.861611 4.845914 46 H 4.583213 5.063628 6.148116 4.728116 3.726667 47 H 8.289255 8.742861 10.415736 8.629924 6.866032 48 H 7.054675 7.380739 8.513482 7.064934 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512651 4.146250 6.839441 4.231983 4.779342 22 C 6.655692 7.280754 1.367527 8.011136 8.550963 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900716 7.769914 1.475711 9.254222 9.142750 25 C 4.684829 4.171940 7.311837 5.296246 4.834830 26 C 9.124264 9.134444 2.510006 10.489529 10.501686 27 C 8.074000 7.529425 2.484058 9.380443 8.907532 28 C 10.313604 10.123246 3.780473 11.671554 11.503345 29 C 9.392818 8.694986 3.763681 10.681037 10.061434 30 C 10.435249 9.928399 4.269682 11.759945 11.305614 31 C 11.783000 11.147786 5.704832 13.092676 12.514534 32 H 2.751528 3.851422 4.310059 3.981733 4.821662 33 H 4.138268 4.472276 3.620156 5.461276 5.724229 34 H 2.923649 4.159916 4.699419 4.202539 5.157463 35 H 4.563977 3.834155 4.110209 5.585838 4.990180 36 H 3.375094 3.006842 5.356554 4.162108 3.855516 37 H 4.556881 4.632061 4.321605 5.525393 5.585754 38 H 3.997447 2.872093 4.913254 5.045400 4.186476 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413925 4.632972 7.091059 4.060342 5.146432 43 H 7.572999 8.317819 2.212377 8.918186 9.575197 44 H 5.569297 4.710962 8.037666 6.064275 5.265052 45 H 9.262123 9.535483 2.740314 10.628007 10.875576 46 H 7.297114 6.558672 2.673345 8.561389 7.928418 47 H 11.252925 11.158228 4.654763 12.618532 12.536045 48 H 9.718184 8.765728 4.630847 10.952551 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888197 0.000000 23 C 4.793361 8.844421 0.000000 24 C 7.843511 2.537864 9.783527 0.000000 25 C 2.091330 7.716202 5.337619 8.016055 0.000000 26 C 8.969233 3.031491 11.090754 1.400543 9.219360 27 C 7.912482 3.763494 9.721802 1.400290 7.723226 28 C 9.999784 4.411582 12.189339 2.421708 10.038479 29 C 9.060356 4.946473 10.952174 2.422041 8.678590 30 C 10.041768 5.207869 12.127889 2.794155 9.794214 31 C 11.273818 6.619061 13.399595 4.229327 10.874867 32 H 4.832755 4.221058 4.846769 5.693994 5.970478 33 H 3.238880 3.841735 6.110487 4.618075 3.884570 34 H 2.644493 4.519788 5.146227 5.958069 4.136263 35 H 6.343521 4.880738 5.735013 4.918797 6.513619 36 H 6.019828 5.791750 4.337323 6.413450 6.495760 37 H 6.910560 4.656936 5.955571 5.393414 7.551920 38 H 3.704531 5.656328 5.087188 5.589050 3.184291 39 H 4.595396 7.261742 3.369127 7.389947 4.182202 40 H 4.722688 8.516351 2.161401 9.973853 6.027007 41 H 5.583603 9.420757 2.144272 9.812071 5.308401 42 H 1.080324 6.936073 4.875496 8.214227 3.150689 43 H 7.627236 1.079887 9.814687 2.942651 8.520804 44 H 3.135597 8.553207 5.900964 8.606023 1.080414 45 H 9.184850 2.744478 11.344375 2.162215 9.659744 46 H 7.222662 4.025590 8.807577 2.146609 6.914231 47 H 10.899919 5.074694 13.184830 3.404348 11.001032 48 H 9.327743 5.884768 11.093450 3.405004 8.708058 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149491 8.073724 7.527959 8.391102 33 H 5.758150 4.829170 6.832908 6.067828 6.966359 34 H 7.024221 6.363413 8.231556 7.673547 8.518264 35 H 6.212563 4.762651 7.163979 5.943226 7.049105 36 H 7.669857 6.423360 8.738988 7.662064 8.736746 37 H 6.492380 5.654787 7.606860 6.901407 7.786405 38 H 6.948542 5.178342 7.790325 6.254776 7.490012 39 H 8.782989 6.971435 9.664035 8.044327 9.336833 40 H 11.151142 10.207646 12.381901 11.535500 12.558992 41 H 11.193817 9.449403 12.122711 10.524677 11.819562 42 H 9.271612 8.449190 10.384335 9.654663 10.559004 43 H 2.929381 4.299324 4.257793 5.300008 5.282797 44 H 9.813094 8.162645 10.524938 8.998917 10.153800 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280778 3.311166 0.000000 34 H 9.882589 2.593376 1.778221 0.000000 35 H 8.298449 3.058451 4.284256 4.731335 0.000000 36 H 10.024461 2.492503 4.744049 4.530421 1.775871 37 H 9.105295 2.474291 4.898213 4.856638 1.774414 38 H 8.657068 4.034873 2.572958 3.479161 3.481825 39 H 10.487245 4.307468 4.508506 4.617103 3.520603 40 H 13.918438 4.511657 6.141411 4.677972 6.461235 41 H 12.964919 5.797728 6.571340 6.157235 5.546253 42 H 11.839283 4.756535 3.631926 2.540548 6.742441 43 H 6.622694 5.156362 4.672046 5.294019 5.938842 44 H 11.139293 6.907508 4.774858 5.187931 7.120441 45 H 4.583611 6.828081 6.012635 7.077013 6.644765 46 H 4.597285 5.590129 4.284242 5.828461 3.961218 47 H 2.675854 8.947498 7.747400 9.089527 8.164010 48 H 2.675816 8.060179 6.518640 8.176614 6.188582 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815873 0.000000 39 H 3.153425 4.692145 2.393192 0.000000 40 H 4.969719 6.178752 6.022913 4.948357 0.000000 41 H 4.520725 6.287313 4.733354 2.493877 4.298097 42 H 6.245870 7.042958 4.521948 5.253638 4.319438 43 H 6.830310 5.623532 6.644812 8.319556 9.356136 44 H 7.183505 8.308043 3.708115 4.556727 6.825973 45 H 7.949664 6.654969 7.500386 9.294676 11.201850 46 H 5.632047 5.100530 4.219818 5.944616 9.440901 47 H 9.706847 8.492745 8.836564 10.724855 13.291615 48 H 7.932573 7.349192 6.310242 8.009609 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041432 0.000000 43 H 10.463958 7.607151 0.000000 44 H 5.538936 4.166622 9.360794 0.000000 45 H 11.637311 9.365339 2.295177 10.335213 0.000000 46 H 8.426308 7.828628 4.766024 7.323553 4.294959 47 H 13.175712 11.237865 4.714516 11.497758 2.454782 48 H 10.460255 10.015611 6.315937 8.905179 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974646932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553488409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2551 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003551 -0.000002280 2 9 0.000000405 -0.000002361 -0.000000390 3 9 -0.000000319 0.000001942 0.000000449 4 8 -0.000000261 0.000001706 0.000000629 5 7 0.000000207 -0.000000943 0.000003257 6 7 0.000000067 -0.000000443 -0.000001707 7 7 0.000000148 0.000000737 0.000004376 8 7 0.000000197 -0.000000708 0.000005702 9 7 -0.000000267 0.000001786 -0.000000608 10 6 -0.000000034 0.000000226 0.000000154 11 6 0.000000016 -0.000000439 -0.000001806 12 6 0.000000237 -0.000001331 0.000001587 13 6 -0.000000113 0.000000707 0.000000332 14 6 -0.000000259 0.000001216 -0.000003083 15 6 0.000000114 -0.000001089 -0.000001862 16 6 0.000000096 -0.000000547 -0.000000088 17 6 -0.000000458 0.000002502 0.000000578 18 6 0.000000296 -0.000001557 -0.000001782 19 6 0.000000049 -0.000000292 0.000000010 20 6 -0.000000472 0.000002955 0.000000679 21 6 0.000000290 -0.000001768 0.000004156 22 6 0.000000499 -0.000003249 -0.000002196 23 6 -0.000000298 0.000001578 0.000000437 24 6 0.000000079 -0.000000792 -0.000001565 25 6 0.000000037 0.000000555 0.000005537 26 6 0.000000223 -0.000001836 -0.000002034 27 6 -0.000000196 0.000000953 -0.000000764 28 6 0.000000214 -0.000001176 -0.000001811 29 6 -0.000000318 0.000001674 -0.000000603 30 6 -0.000000136 0.000000589 -0.000001048 31 6 -0.000000302 0.000001464 -0.000000790 32 1 0.000000187 -0.000001417 -0.000002188 33 1 0.000000293 -0.000001487 0.000001646 34 1 0.000000479 -0.000002586 0.000001086 35 1 -0.000000469 0.000002222 -0.000002759 36 1 -0.000000370 0.000001735 -0.000003045 37 1 -0.000000180 0.000000713 -0.000004482 38 1 -0.000000274 0.000001800 0.000001953 39 1 -0.000000599 0.000003473 0.000000815 40 1 0.000000209 -0.000001224 -0.000000197 41 1 -0.000000727 0.000004276 0.000000963 42 1 0.000000566 -0.000002908 0.000003764 43 1 0.000000709 -0.000004419 -0.000002349 44 1 -0.000000130 0.000001659 0.000006637 45 1 0.000000491 -0.000003094 -0.000002672 46 1 -0.000000298 0.000001695 -0.000000456 47 1 0.000000282 -0.000001887 -0.000002184 48 1 -0.000000512 0.000002941 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000744 RMS 0.000000167 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 Trust test= 0.00D+00 RLast= 8.90D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00218 0.00277 0.00427 0.00478 0.00648 Eigenvalues --- 0.00735 0.00895 0.01265 0.01480 0.01506 Eigenvalues --- 0.01688 0.01872 0.01965 0.02061 0.02101 Eigenvalues --- 0.02147 0.02157 0.02163 0.02192 0.02210 Eigenvalues --- 0.02214 0.02216 0.02235 0.02248 0.02257 Eigenvalues --- 0.02276 0.02278 0.02290 0.02333 0.02473 Eigenvalues --- 0.02518 0.02609 0.02699 0.03648 0.03890 Eigenvalues --- 0.04996 0.05253 0.05372 0.05616 0.05624 Eigenvalues --- 0.05710 0.05996 0.06534 0.06625 0.06926 Eigenvalues --- 0.07591 0.08428 0.08575 0.09318 0.12405 Eigenvalues --- 0.14499 0.15383 0.15466 0.15879 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16025 0.16110 0.16217 0.16473 0.16943 Eigenvalues --- 0.17358 0.19284 0.20561 0.21919 0.22139 Eigenvalues --- 0.22824 0.22959 0.23282 0.23915 0.24079 Eigenvalues --- 0.24246 0.24720 0.24837 0.25006 0.25265 Eigenvalues --- 0.25528 0.25889 0.26164 0.26542 0.27307 Eigenvalues --- 0.28548 0.29007 0.29815 0.31268 0.32283 Eigenvalues --- 0.32695 0.33277 0.34177 0.34516 0.34525 Eigenvalues --- 0.34600 0.34663 0.34833 0.35055 0.35128 Eigenvalues --- 0.35490 0.35527 0.35566 0.35638 0.35682 Eigenvalues --- 0.35758 0.35910 0.36059 0.36155 0.36393 Eigenvalues --- 0.36594 0.40506 0.41701 0.42129 0.42595 Eigenvalues --- 0.43105 0.43612 0.44349 0.46018 0.46508 Eigenvalues --- 0.46764 0.46985 0.47559 0.47833 0.48013 Eigenvalues --- 0.48416 0.49148 0.49626 0.50208 0.52399 Eigenvalues --- 0.52597 0.53621 0.55454 0.56471 0.61661 Eigenvalues --- 0.64478 0.65574 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.16410376D-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= 2.18013464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87491 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89677 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 -0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 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0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 -0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00001 0.00001 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00002 -0.00002 3.13884 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 0.00001 0.00001 -2.84333 D6 -0.75758 0.00000 0.00000 0.00001 0.00001 -0.75756 D7 1.35557 0.00000 0.00000 0.00001 0.00001 1.35558 D8 3.03746 -0.00000 0.00000 -0.00001 -0.00001 3.03745 D9 0.00980 -0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02789 -0.00000 0.00000 -0.00002 -0.00002 -1.02790 D11 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1.20371 -0.00000 0.00000 -0.00001 -0.00001 1.20369 D48 -3.07179 -0.00000 0.00000 -0.00002 -0.00002 -3.07181 D49 0.06330 -0.00000 0.00000 -0.00001 -0.00001 0.06328 D50 1.14851 -0.00000 0.00000 -0.00002 -0.00002 1.14848 D51 -1.99959 -0.00000 0.00000 -0.00001 -0.00001 -1.99960 D52 -0.97020 -0.00000 0.00000 -0.00002 -0.00002 -0.97022 D53 2.16489 -0.00000 0.00000 -0.00001 -0.00001 2.16488 D54 1.11856 0.00000 0.00000 -0.00002 -0.00002 1.11854 D55 -0.98383 0.00000 0.00000 -0.00002 -0.00002 -0.98385 D56 -3.07148 0.00000 0.00000 -0.00002 -0.00002 -3.07150 D57 -1.07261 -0.00000 0.00000 -0.00002 -0.00002 -1.07262 D58 3.10818 -0.00000 0.00000 -0.00002 -0.00002 3.10816 D59 1.02053 -0.00000 0.00000 -0.00002 -0.00002 1.02052 D60 -3.12418 -0.00000 0.00000 -0.00002 -0.00002 -3.12420 D61 1.05661 -0.00000 0.00000 -0.00002 -0.00002 1.05659 D62 -1.03104 -0.00000 0.00000 -0.00002 -0.00002 -1.03106 D63 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 D64 -1.22240 -0.00000 0.00000 -0.00003 -0.00003 -1.22243 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-0.00000 -0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00001 -0.00001 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.454713D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763404 -1.700794 2.596285 2 9 0 -3.549690 -1.000802 1.766256 3 9 0 -6.991754 -0.957208 -1.399364 4 8 0 -0.814823 0.236840 -1.265340 5 7 0 -2.119647 2.019226 0.700797 6 7 0 1.555889 -1.052471 0.249839 7 7 0 -1.849215 2.725882 -0.421429 8 7 0 -3.659279 3.572163 0.623310 9 7 0 8.633561 0.989485 -1.670751 10 6 0 -1.514235 -0.222201 -0.134371 11 6 0 -0.878647 -1.580599 0.289054 12 6 0 -1.367614 0.817655 1.004314 13 6 0 -2.998775 -0.433030 -0.467694 14 6 0 -0.818977 -2.561733 -0.886221 15 6 0 0.489619 -1.408044 0.897931 16 6 0 -3.943032 -0.806639 0.487163 17 6 0 -3.470903 -0.247068 -1.766970 18 6 0 2.659192 -0.984046 1.074762 19 6 0 -5.286085 -0.989085 0.207850 20 6 0 -4.810022 -0.419473 -2.100357 21 6 0 -3.204355 2.529787 1.300448 22 6 0 2.417801 -1.300012 2.383207 23 6 0 -5.695305 -0.787582 -1.100902 24 6 0 3.954277 -0.573940 0.498317 25 6 0 -2.799598 3.644652 -0.422025 26 6 0 5.152460 -0.726761 1.207205 27 6 0 3.990792 -0.016940 -0.785906 28 6 0 6.357952 -0.324278 0.655423 29 6 0 5.190873 0.387048 -1.349279 30 6 0 6.380069 0.235733 -0.627409 31 6 0 7.626314 0.652305 -1.204523 32 1 0 -1.530032 -1.997379 1.061990 33 1 0 -0.313524 1.081852 1.108127 34 1 0 -1.735847 0.429479 1.952802 35 1 0 -0.160516 -2.178837 -1.666677 36 1 0 -1.815185 -2.714671 -1.307970 37 1 0 -0.436303 -3.526874 -0.546282 38 1 0 -1.012996 1.183584 -1.365836 39 1 0 -2.758162 0.034182 -2.532303 40 1 0 -5.982959 -1.275984 0.984853 41 1 0 -5.163887 -0.272679 -3.113456 42 1 0 -3.613811 2.120679 2.212630 43 1 0 3.102740 -1.306814 3.218053 44 1 0 -2.867119 4.390597 -1.200677 45 1 0 5.152926 -1.174384 2.194748 46 1 0 3.064538 0.097433 -1.336227 47 1 0 7.280927 -0.447404 1.210335 48 1 0 5.210562 0.819967 -2.342954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447664 0.000000 3 F 8.755604 4.676628 0.000000 4 O 4.599713 4.266360 6.292710 0.000000 5 N 5.073796 3.507249 6.083360 2.957221 0.000000 6 N 2.560110 5.326268 8.705812 3.094893 4.811263 7 N 5.960523 4.643895 6.400564 2.824444 1.353472 8 N 7.159388 4.714907 5.975936 4.773082 2.188170 9 N 9.347971 12.814283 15.748451 9.486979 11.059660 10 C 3.851020 2.891657 5.669538 1.406764 2.467392 11 C 2.834447 3.106889 6.372554 2.392342 3.829929 12 C 3.663085 2.940884 6.368576 2.407125 1.449637 13 C 5.014896 2.369896 4.133601 2.419630 2.855135 14 C 3.920841 4.114479 6.398515 2.824138 5.019517 15 C 1.745012 4.151609 7.839117 3.014457 4.311996 16 C 5.234353 1.352219 3.588365 3.734409 3.369850 17 C 6.251453 3.613587 3.610516 2.746008 3.612735 18 C 2.534318 6.247292 9.963071 4.362960 5.656571 19 C 6.542741 2.333202 2.343813 4.864706 4.395368 20 C 7.400223 4.108172 2.353828 4.133959 4.586047 21 C 5.943073 3.577889 5.813133 4.189360 1.340465 22 C 1.715535 6.006756 10.147171 5.111131 5.868243 23 C 7.497870 3.587438 1.341132 4.989547 4.889746 24 C 3.981575 7.622296 11.115920 5.148996 6.607424 25 C 7.097814 5.189552 6.301308 4.032827 2.089275 26 C 4.705540 8.724395 12.422932 6.530732 7.789764 27 C 4.968965 8.021246 11.039780 4.836134 6.610122 28 C 6.079532 9.992648 13.521738 7.446669 8.795666 29 C 6.287213 9.382438 12.256669 6.008161 7.765985 30 C 6.759383 10.288769 13.447106 7.223117 8.785792 31 C 8.190406 11.681668 14.707699 8.451574 10.024094 32 H 2.775224 2.359699 6.080348 3.304500 4.075687 33 H 3.334292 3.904273 7.419166 2.568792 2.075251 34 H 3.346400 2.317441 6.386272 3.352884 2.059639 35 H 4.388051 4.965812 6.944757 2.534696 5.202582 36 H 4.787512 3.923865 5.467531 3.116722 5.151468 37 H 3.827478 4.628397 7.092593 3.850437 5.928582 38 H 5.212834 4.584361 6.350564 0.972469 2.488764 39 H 6.458636 4.491694 4.493296 2.328698 3.847212 40 H 6.949142 2.570430 2.608405 5.836235 5.085694 41 H 8.353049 5.191087 2.597651 4.752842 5.391545 42 H 5.823303 3.153887 5.824980 4.845561 2.128018 43 H 2.452409 6.815878 11.105925 6.150689 6.683745 44 H 8.043797 6.191589 6.756561 4.633552 3.130131 45 H 4.439172 8.714888 12.667205 7.041150 8.082163 46 H 4.898315 7.387797 10.111640 3.882512 5.892243 47 H 6.780115 10.858986 14.518260 8.493428 9.732147 48 H 7.108272 9.845955 12.367103 6.148703 8.027116 6 7 8 9 10 6 N 0.000000 7 N 5.130428 0.000000 8 N 6.980309 2.254773 0.000000 9 N 7.612600 10.698807 12.768980 0.000000 10 C 3.203534 2.980908 4.424082 10.334718 0.000000 11 C 2.491471 4.471306 5.864691 10.046306 1.558366 12 C 3.551546 2.430229 3.603361 10.354178 1.549000 13 C 4.652261 3.361898 4.203348 11.780582 1.536038 14 C 3.034550 5.407060 6.926087 10.128035 2.553834 15 C 1.297455 4.929524 6.487776 8.869614 2.547018 16 C 5.509528 4.205748 4.390098 12.886169 2.574282 17 C 5.475841 3.644007 4.509485 12.167841 2.548440 18 C 1.379296 6.027263 7.802944 6.864820 4.411338 19 C 6.842397 5.099907 4.860462 14.184513 3.864205 20 C 6.815345 4.634483 4.967467 13.524039 3.842685 21 C 6.049486 2.199936 1.323639 12.301902 3.533929 22 C 2.314180 6.502402 7.985376 7.766082 4.791741 23 C 7.380683 5.253429 5.111329 14.449881 4.328415 24 C 2.458250 6.739086 8.670180 5.389328 5.516216 25 C 6.440856 1.321879 1.355371 11.803658 4.085028 26 C 3.736035 7.974751 9.821834 4.831789 6.819035 27 C 2.841450 6.462322 8.566863 4.832302 5.547247 28 C 4.873866 8.821603 10.748405 3.509338 7.912365 29 C 4.224039 7.476222 9.610477 3.509753 6.841467 30 C 5.069688 8.600255 10.652914 2.595174 7.922930 31 C 6.470818 9.731321 11.799625 1.160002 9.244438 32 H 3.327965 4.961009 5.978791 10.940194 2.140744 33 H 2.964237 2.720428 4.198902 9.369153 2.164732 34 H 3.991465 3.305040 3.917091 10.998562 2.197747 35 H 2.808519 5.334662 7.110513 9.347410 2.830007 36 H 4.068638 5.512416 6.830433 11.091828 2.771337 37 H 3.274952 6.411620 7.883645 10.194329 3.500353 38 H 3.769552 1.992449 4.082258 9.653326 1.934937 39 H 5.247111 3.539382 4.825684 11.464128 2.713516 40 H 7.577891 5.922871 5.388389 15.027549 4.725739 41 H 7.554815 5.217799 5.568669 13.929968 4.711418 42 H 6.375518 3.227745 2.152862 12.897998 3.925013 43 H 3.356744 7.350533 8.732813 7.730677 5.807890 44 H 7.161983 2.101103 2.150414 12.002257 4.923943 45 H 4.090991 8.431278 10.131836 5.633758 7.126184 46 H 2.472632 5.647174 7.818136 5.649927 4.744659 47 H 5.836499 9.802648 11.670032 3.492123 8.900215 48 H 4.856463 7.560769 9.749225 3.492494 7.154499 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526762 2.528182 0.000000 14 C 1.532141 3.910931 3.075396 0.000000 15 C 1.507534 2.900753 3.870979 2.495319 0.000000 16 C 3.166815 3.088455 1.393900 3.837481 4.492084 17 C 3.567258 3.638334 1.394849 3.628512 4.912768 18 C 3.672808 4.412058 5.890278 4.293275 2.217677 19 C 4.447695 4.387833 2.448948 4.860583 5.831852 20 C 4.744808 4.797878 2.438521 4.689546 6.168727 21 C 4.829815 2.528381 3.456425 6.032837 5.414238 22 C 3.915454 4.551398 6.182119 4.770517 2.436309 23 C 5.075534 5.073226 2.792477 5.193484 6.529440 24 C 4.941084 5.524047 7.021251 5.352776 3.585983 25 C 5.612391 3.475188 4.082799 6.531274 6.171788 26 C 6.160057 6.703563 8.326716 6.588446 4.722488 27 C 5.226089 5.710863 7.009168 5.442417 4.126583 28 C 7.353974 7.817295 9.424519 7.674059 5.972495 29 C 6.587477 6.981302 8.277684 6.710293 5.511271 30 C 7.538430 7.939001 9.404013 7.727810 6.302862 31 C 8.919137 9.262670 10.705764 9.041808 7.719959 32 H 1.093360 2.820305 2.635210 2.149331 2.110265 33 H 2.842339 1.091642 3.462463 4.184330 2.624653 34 H 2.746501 1.088993 2.863164 4.224696 3.072775 35 H 2.167599 4.191687 3.541343 1.090545 2.755723 36 H 2.171107 4.245503 2.704225 1.092562 3.447519 37 H 2.163664 4.706020 4.017999 1.092473 2.726265 38 H 3.224503 2.424308 2.713562 3.780882 3.754868 39 H 3.755017 3.880092 2.130444 3.634391 4.939089 40 H 5.160516 5.068048 3.424298 5.640991 6.474508 41 H 5.625923 5.705834 3.422496 5.392457 7.024415 42 H 4.988059 2.864141 3.752844 6.272078 5.569422 43 H 4.950297 5.422000 7.181693 5.813755 3.495943 44 H 6.467497 4.458298 4.880776 7.254562 7.021118 45 H 6.338498 6.921185 8.607464 6.861540 4.845903 46 H 4.583235 5.063677 6.148131 4.728145 3.726679 47 H 8.289243 8.743003 10.415770 8.629854 6.866025 48 H 7.054690 7.380827 8.513508 7.064935 6.144483 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630694 6.796811 0.000000 19 C 1.383869 2.783054 7.992433 0.000000 20 C 2.756234 1.390723 8.135679 2.424647 0.000000 21 C 3.512665 4.146207 6.839528 4.232001 4.779307 22 C 6.655720 7.280762 1.367527 8.011162 8.550972 23 C 2.364904 2.384065 8.635376 1.385964 1.384970 24 C 7.900744 7.769920 1.475711 9.254242 9.142751 25 C 4.684875 4.171932 7.311881 5.296308 4.834844 26 C 9.124299 9.134452 2.510005 10.489554 10.501687 27 C 8.074026 7.529431 2.484057 9.380462 8.907532 28 C 10.313644 10.123257 3.780472 11.671585 11.503348 29 C 9.392851 8.694995 3.763680 10.681060 10.061436 30 C 10.435287 9.928410 4.269681 11.759973 11.305617 31 C 11.783043 11.147800 5.704831 13.092708 12.514538 32 H 2.751520 3.851439 4.310058 3.981727 4.821676 33 H 4.138275 4.472276 3.620233 5.461285 5.724232 34 H 2.923654 4.159908 4.699508 4.202543 5.157457 35 H 4.563922 3.834116 4.110203 5.585769 4.990124 36 H 3.375029 3.006849 5.356540 4.162031 3.855497 37 H 4.556846 4.632062 4.321556 5.525349 5.585742 38 H 3.997462 2.872104 4.913258 5.045421 4.186492 39 H 3.350832 1.082975 6.587521 3.865994 2.145345 40 H 2.151576 3.865440 8.647547 1.082441 3.409973 41 H 3.839278 2.163302 8.902122 3.399889 1.083115 42 H 3.413915 4.632912 7.091165 4.060330 5.146373 43 H 7.573034 8.317830 2.212376 8.918221 9.575211 44 H 5.569349 4.710965 8.037695 6.064349 5.265080 45 H 9.262157 9.535489 2.740312 10.628032 10.875576 46 H 7.297133 6.558674 2.673345 8.561402 7.928416 47 H 11.252969 11.158240 4.654762 12.618566 12.536048 48 H 9.718215 8.765737 4.630847 10.952574 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888277 0.000000 23 C 4.793354 8.844438 0.000000 24 C 7.843631 2.537862 9.783535 0.000000 25 C 2.091331 7.716234 5.337667 8.016131 0.000000 26 C 8.969401 3.031494 11.090765 1.400543 9.219482 27 C 7.912574 3.763488 9.721809 1.400289 7.723280 28 C 9.999973 4.411585 12.189353 2.421708 10.038626 29 C 9.060477 4.946468 10.952183 2.422041 8.678675 30 C 10.041937 5.207867 12.127902 2.794154 9.794344 31 C 11.274006 6.619060 13.399610 4.229326 10.875021 32 H 4.832748 4.221057 4.846773 5.693992 5.970478 33 H 3.238889 3.841776 6.110495 4.618186 3.884568 34 H 2.644498 4.519866 5.146226 5.958178 4.136266 35 H 6.343495 4.880739 5.734943 4.918782 6.513596 36 H 6.019799 5.791737 4.337266 6.413430 6.495764 37 H 6.910548 4.656902 5.955538 5.393347 7.551913 38 H 3.704509 5.656318 5.087210 5.589075 3.184271 39 H 4.595336 7.261743 3.369126 7.389946 4.182163 40 H 4.722725 8.516381 2.161401 9.973877 6.027085 41 H 5.583559 9.420760 2.144273 9.812063 5.308404 42 H 1.080324 6.936178 4.875458 8.214365 3.150689 43 H 7.627330 1.079887 9.814712 2.942649 8.520843 44 H 3.135597 8.553224 5.901027 8.606083 1.080414 45 H 9.185032 2.744487 11.344384 2.162215 9.659878 46 H 7.222702 4.025582 8.807581 2.146609 6.914233 47 H 10.900135 5.074698 13.184845 3.404348 11.001205 48 H 9.327845 5.884762 11.093459 3.405004 8.708127 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720236 2.453947 2.454116 1.435173 32 H 6.803768 6.149500 8.073714 7.527966 8.391099 33 H 5.758288 4.829270 6.833062 6.067948 6.966505 34 H 7.024357 6.363506 8.231703 7.673656 8.518399 35 H 6.212523 4.762658 7.163935 5.943221 7.049076 36 H 7.669809 6.423369 8.738939 7.662063 8.736717 37 H 6.492274 5.654752 7.606748 6.901355 7.786316 38 H 6.948583 5.178365 7.790379 6.254817 7.490066 39 H 8.782989 6.971434 9.664038 8.044329 9.336836 40 H 11.151172 10.207668 12.381936 11.535527 12.559026 41 H 11.193807 9.449394 12.122701 10.524668 11.819553 42 H 9.271802 8.449297 10.384545 9.654799 10.559189 43 H 2.929390 4.299313 4.257799 5.299999 5.282794 44 H 9.813201 8.162682 10.525070 8.998985 10.153917 45 H 1.084255 3.402136 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872373 1.083961 3.408264 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797784 0.000000 33 H 8.280936 3.311145 0.000000 34 H 9.882733 2.593366 1.778220 0.000000 35 H 8.298414 3.058451 4.284278 4.731343 0.000000 36 H 10.024427 2.492495 4.744059 4.530409 1.775870 37 H 9.105197 2.474296 4.898214 4.856642 1.774414 38 H 8.657133 4.034872 2.572957 3.479159 3.481825 39 H 10.487251 4.307492 4.508503 4.617094 3.520586 40 H 13.918476 4.511643 6.141423 4.677979 6.461160 41 H 12.964909 5.797745 6.571342 6.157228 5.546200 42 H 11.839488 4.756523 3.631939 2.540554 6.742411 43 H 6.622692 5.156361 4.672085 5.294101 5.938842 44 H 11.139434 6.907511 4.774853 5.187934 7.120416 45 H 4.583611 6.828059 6.012772 7.077155 6.644712 46 H 4.597285 5.590148 4.284304 5.828522 3.961260 47 H 2.675853 8.947482 7.747565 9.089687 8.163954 48 H 2.675817 8.060192 6.518748 8.176711 6.188591 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980357 4.815876 0.000000 39 H 3.153472 4.692167 2.393194 0.000000 40 H 4.969628 6.178696 6.022935 4.948357 0.000000 41 H 4.520720 6.287307 4.733368 2.493876 4.298097 42 H 6.245822 7.042941 4.521926 5.253570 4.319447 43 H 6.830295 5.623496 6.644803 8.319558 9.356178 44 H 7.183517 8.308036 3.708098 4.556694 6.826063 45 H 7.949597 6.654843 7.500425 9.294674 11.201880 46 H 5.632089 5.100540 4.219820 5.944614 9.440916 47 H 9.706782 8.492613 8.836625 10.724858 13.291654 48 H 7.932589 7.349159 6.310281 8.009611 11.864326 41 42 43 44 45 41 H 0.000000 42 H 6.041365 0.000000 43 H 10.463965 7.607276 0.000000 44 H 5.538954 4.166623 9.360817 0.000000 45 H 11.637300 9.365546 2.295202 10.335331 0.000000 46 H 8.426299 7.828682 4.766009 7.323537 4.294959 47 H 13.175702 11.238104 4.714527 11.497917 2.454783 48 H 10.460246 10.015726 6.315925 8.905231 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627133 0.0596579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8933518994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8512361099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000002 -0.000007 -0.000006 Rot= 1.000000 0.000004 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2801 2462. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000003228 -0.000002610 2 9 0.000000311 -0.000002164 -0.000000344 3 9 -0.000000325 0.000002108 0.000000515 4 8 -0.000000659 0.000001637 0.000000658 5 7 -0.000000319 -0.000000962 0.000003102 6 7 0.000000157 -0.000000585 -0.000001271 7 7 0.000000161 0.000000340 0.000003569 8 7 0.000000506 -0.000001329 0.000005705 9 7 -0.000000792 0.000002028 -0.000000393 10 6 0.000000162 -0.000000206 0.000000284 11 6 -0.000000099 0.000000137 -0.000001576 12 6 0.000000494 -0.000001334 0.000001240 13 6 -0.000000188 0.000000811 -0.000000482 14 6 -0.000000230 0.000000857 -0.000003435 15 6 0.000000441 -0.000001592 -0.000001842 16 6 0.000000160 -0.000000639 0.000000439 17 6 -0.000000236 0.000002539 0.000000899 18 6 -0.000000233 -0.000001345 -0.000001963 19 6 0.000000054 -0.000000040 0.000000021 20 6 -0.000000608 0.000002789 0.000000775 21 6 0.000000584 -0.000001334 0.000004530 22 6 0.000000820 -0.000003548 -0.000002005 23 6 -0.000000184 0.000001669 0.000000188 24 6 0.000000293 -0.000000854 -0.000001547 25 6 -0.000000061 0.000000715 0.000006249 26 6 0.000000495 -0.000001758 -0.000002248 27 6 -0.000000177 0.000001109 -0.000001103 28 6 -0.000000295 -0.000001109 -0.000001550 29 6 -0.000000282 0.000001306 -0.000000338 30 6 -0.000000229 0.000000794 -0.000001239 31 6 0.000000357 0.000001286 -0.000001023 32 1 0.000000224 -0.000001355 -0.000002114 33 1 0.000000348 -0.000001465 0.000001750 34 1 0.000000332 -0.000002633 0.000001089 35 1 -0.000000407 0.000002182 -0.000002651 36 1 -0.000000376 0.000001751 -0.000003092 37 1 -0.000000250 0.000000698 -0.000004513 38 1 -0.000000225 0.000001984 0.000001881 39 1 -0.000000498 0.000003354 0.000000782 40 1 0.000000194 -0.000001166 -0.000000186 41 1 -0.000000758 0.000004285 0.000000970 42 1 0.000000464 -0.000002747 0.000003775 43 1 0.000000783 -0.000004288 -0.000002339 44 1 -0.000000136 0.000001600 0.000006616 45 1 0.000000439 -0.000003084 -0.000002487 46 1 -0.000000303 0.000001569 -0.000000466 47 1 0.000000351 -0.000001760 -0.000002137 48 1 -0.000000503 0.000002980 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006616 RMS 0.000001837 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 0.000000229 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 72 76 79 130 131 DE= 7.23D-11 DEPred=-1.45D-10 R=-4.97D-01 Trust test=-4.97D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05615 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-8.26202394D-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= 2.50936183D-03 Quartic linear search produced a step of -0.65252. Iteration 1 RMS(Cart)= 0.00005607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.56128 -0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87491 0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 -0.00000 0.00000 -0.00000 1.96075 A17 1.85602 0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92598 0.00000 0.00000 -0.00000 0.00000 1.92598 A19 1.89798 -0.00000 0.00000 -0.00000 0.00000 1.89798 A20 1.87427 0.00000 -0.00000 0.00000 -0.00000 1.87427 A21 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93202 A22 1.89677 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 -0.00000 0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90052 A25 1.94869 -0.00000 -0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 0.00000 1.90705 A27 2.14462 0.00000 -0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 -0.00000 0.00000 -0.00000 1.92585 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 -0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 -0.00000 0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 -0.00000 0.00000 2.09035 A45 2.00378 0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 -0.00000 0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 -0.00000 0.00000 -0.00000 1.92095 A58 2.11084 0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 -0.00000 -0.00000 0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 0.00000 2.13099 A63 2.12088 -0.00000 0.00000 0.00000 0.00000 2.12088 A64 2.08481 0.00000 -0.00000 0.00000 -0.00000 2.08481 A65 2.07749 0.00000 -0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 -0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 -0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 A85 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13884 0.00000 0.00001 -0.00000 0.00001 3.13886 D3 -0.00528 0.00000 0.00000 -0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 -0.00000 0.00000 0.00000 3.12250 D5 -2.84333 0.00000 -0.00001 -0.00000 -0.00001 -2.84333 D6 -0.75756 -0.00000 -0.00001 -0.00000 -0.00001 -0.75757 D7 1.35558 -0.00000 -0.00001 -0.00000 -0.00001 1.35557 D8 3.03745 0.00000 0.00001 0.00001 0.00002 3.03746 D9 0.00980 0.00000 -0.00000 -0.00000 -0.00000 0.00980 D10 -1.02790 0.00000 0.00001 0.00000 0.00001 -1.02789 D11 1.05850 0.00000 0.00001 0.00000 0.00002 1.05851 D12 3.12158 0.00000 0.00001 0.00000 0.00002 3.12159 D13 1.97346 0.00000 0.00002 0.00001 0.00003 1.97349 D14 -2.22333 0.00000 0.00002 0.00001 0.00004 -2.22329 D15 -0.16025 0.00000 0.00002 0.00001 0.00004 -0.16021 D16 -0.01597 0.00000 0.00000 0.00000 0.00000 -0.01597 D17 3.13219 0.00000 -0.00000 -0.00000 -0.00000 3.13219 D18 -3.02903 -0.00000 -0.00001 -0.00001 -0.00002 -3.02905 D19 0.11913 -0.00000 -0.00001 -0.00001 -0.00002 0.11911 D20 -0.00638 -0.00000 -0.00000 0.00000 -0.00000 -0.00638 D21 -3.13789 -0.00000 -0.00002 0.00000 -0.00001 -3.13790 D22 0.00218 0.00000 0.00000 -0.00000 0.00000 0.00218 D23 -3.12642 0.00000 0.00001 -0.00001 0.00000 -3.12642 D24 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D25 3.13554 0.00000 0.00000 0.00000 0.00000 3.13555 D26 0.01435 -0.00000 -0.00000 -0.00000 -0.00000 0.01435 D27 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 -0.00000 -0.00000 0.00000 0.00000 3.13859 D30 -0.92148 0.00000 0.00002 -0.00000 0.00002 -0.92146 D31 1.25028 0.00000 0.00002 -0.00000 0.00002 1.25030 D32 -2.98726 -0.00000 0.00002 -0.00000 0.00002 -2.98724 D33 -2.99229 0.00000 0.00002 -0.00000 0.00001 -2.99228 D34 -0.82054 0.00000 0.00002 -0.00000 0.00002 -0.82053 D35 1.22511 -0.00000 0.00002 -0.00000 0.00001 1.22512 D36 1.17456 0.00000 0.00002 -0.00000 0.00002 1.17457 D37 -2.93687 0.00000 0.00002 -0.00000 0.00002 -2.93686 D38 -0.89123 0.00000 0.00002 -0.00000 0.00002 -0.89121 D39 1.23002 0.00000 0.00001 -0.00000 0.00001 1.23003 D40 -0.85413 -0.00000 0.00000 -0.00000 0.00000 -0.85413 D41 -2.96134 0.00000 0.00000 -0.00000 0.00000 -2.96134 D42 -2.99835 -0.00000 0.00001 -0.00000 0.00001 -2.99835 D43 1.20068 -0.00000 0.00001 -0.00000 0.00000 1.20069 D44 -0.90653 -0.00000 0.00001 -0.00000 0.00000 -0.90652 D45 -0.88813 0.00000 0.00001 -0.00000 0.00001 -0.88813 D46 -2.97228 0.00000 0.00001 -0.00000 0.00000 -2.97228 D47 1.20369 0.00000 0.00001 -0.00000 0.00000 1.20370 D48 -3.07181 0.00000 0.00002 -0.00000 0.00001 -3.07180 D49 0.06328 0.00000 0.00001 -0.00000 0.00001 0.06329 D50 1.14848 -0.00000 0.00001 -0.00001 0.00001 1.14849 D51 -1.99960 -0.00000 0.00001 -0.00000 0.00000 -1.99960 D52 -0.97022 0.00000 0.00001 -0.00000 0.00001 -0.97021 D53 2.16488 0.00000 0.00001 -0.00000 0.00000 2.16488 D54 1.11854 -0.00000 0.00001 0.00001 0.00002 1.11856 D55 -0.98385 -0.00000 0.00001 0.00001 0.00002 -0.98383 D56 -3.07150 -0.00000 0.00001 0.00001 0.00002 -3.07148 D57 -1.07262 0.00000 0.00001 0.00001 0.00002 -1.07260 D58 3.10816 0.00000 0.00001 0.00001 0.00002 3.10819 D59 1.02052 0.00000 0.00001 0.00001 0.00002 1.02054 D60 -3.12420 0.00000 0.00001 0.00001 0.00002 -3.12418 D61 1.05659 0.00000 0.00001 0.00001 0.00002 1.05661 D62 -1.03106 0.00000 0.00001 0.00001 0.00002 -1.03104 D63 1.92994 -0.00000 0.00000 -0.00001 -0.00001 1.92993 D64 -1.22243 0.00000 0.00002 -0.00001 0.00001 -1.22242 D65 -2.17094 -0.00000 0.00000 -0.00001 -0.00001 -2.17095 D66 0.95988 0.00000 0.00002 -0.00001 0.00001 0.95988 D67 -0.10480 -0.00000 0.00000 -0.00001 -0.00001 -0.10481 D68 3.02602 0.00000 0.00002 -0.00001 0.00001 3.02603 D69 -0.00458 -0.00000 -0.00001 0.00000 -0.00001 -0.00459 D70 3.13084 -0.00000 -0.00001 0.00000 -0.00001 3.13083 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00452 -0.00000 -0.00000 0.00000 0.00000 -0.00452 D73 -3.13274 0.00000 0.00001 -0.00000 0.00001 -3.13273 D74 0.01628 0.00000 0.00001 -0.00000 0.00000 0.01628 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D82 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D86 -3.12335 0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13046 -0.00000 -0.00001 0.00001 -0.00000 3.13046 D88 0.00411 -0.00000 -0.00001 0.00000 -0.00000 0.00411 D89 -2.92615 -0.00000 -0.00005 -0.00003 -0.00008 -2.92623 D90 0.21705 -0.00000 -0.00004 -0.00004 -0.00008 0.21698 D91 0.23008 -0.00000 -0.00004 -0.00004 -0.00008 0.23000 D92 -2.90990 -0.00000 -0.00003 -0.00004 -0.00008 -2.90997 D93 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13068 0.00000 0.00001 -0.00001 0.00000 -3.13068 D102 0.02398 0.00000 0.00000 -0.00001 -0.00000 0.02398 D103 0.00930 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00001 -3.11922 D105 3.13286 -0.00000 -0.00001 0.00001 -0.00000 3.13286 D106 -0.00616 -0.00000 -0.00001 0.00000 -0.00000 -0.00616 D107 -0.00716 -0.00000 -0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13998 -0.00000 -0.00000 0.00000 -0.00000 3.13998 D116 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D117 -0.00108 0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00001 -0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00168 0.00000 0.00000 -0.00000 0.00000 -0.00168 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-8.223729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763389 -1.700832 2.596263 2 9 0 -3.549679 -1.000790 1.766257 3 9 0 -6.991773 -0.957150 -1.399329 4 8 0 -0.814828 0.236820 -1.265366 5 7 0 -2.119623 2.019207 0.700794 6 7 0 1.555886 -1.052493 0.249826 7 7 0 -1.849216 2.725859 -0.421440 8 7 0 -3.659229 3.572171 0.623362 9 7 0 8.633545 0.989541 -1.670721 10 6 0 -1.514231 -0.222219 -0.134392 11 6 0 -0.878650 -1.580623 0.289025 12 6 0 -1.367590 0.817632 1.004295 13 6 0 -2.998776 -0.433033 -0.467701 14 6 0 -0.818979 -2.561748 -0.886259 15 6 0 0.489614 -1.408077 0.897909 16 6 0 -3.943030 -0.806624 0.487168 17 6 0 -3.470914 -0.247067 -1.766972 18 6 0 2.659183 -0.984063 1.074756 19 6 0 -5.286088 -0.989050 0.207868 20 6 0 -4.810038 -0.419452 -2.100346 21 6 0 -3.204300 2.529787 1.300484 22 6 0 2.417786 -1.300037 2.383198 23 6 0 -5.695317 -0.787544 -1.100880 24 6 0 3.954267 -0.573944 0.498319 25 6 0 -2.799582 3.644646 -0.422001 26 6 0 5.152439 -0.726670 1.207248 27 6 0 3.990795 -0.017023 -0.785938 28 6 0 6.357929 -0.324174 0.655473 29 6 0 5.190876 0.386977 -1.349305 30 6 0 6.380058 0.235756 -0.627394 31 6 0 7.626301 0.652345 -1.204500 32 1 0 -1.530039 -1.997406 1.061955 33 1 0 -0.313498 1.081823 1.108098 34 1 0 -1.735814 0.429453 1.952785 35 1 0 -0.160498 -2.178858 -1.666699 36 1 0 -1.815183 -2.714663 -1.308025 37 1 0 -0.436329 -3.526900 -0.546321 38 1 0 -1.013002 1.183564 -1.365861 39 1 0 -2.758176 0.034170 -2.532312 40 1 0 -5.982959 -1.275936 0.984878 41 1 0 -5.163912 -0.272655 -3.113441 42 1 0 -3.613734 2.120686 2.212679 43 1 0 3.102719 -1.306842 3.218049 44 1 0 -2.867117 4.390593 -1.200651 45 1 0 5.152897 -1.174227 2.194822 46 1 0 3.064552 0.097279 -1.336291 47 1 0 7.280894 -0.447226 1.210419 48 1 0 5.210573 0.819834 -2.343007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599722 4.266361 6.292707 0.000000 5 N 5.073780 3.507229 6.083343 2.957224 0.000000 6 N 2.560109 5.326259 8.705818 3.094902 4.811245 7 N 5.960523 4.643868 6.400524 2.824445 1.353472 8 N 7.159361 4.714890 5.975941 4.773100 2.188169 9 N 9.347974 12.814258 15.748454 9.486973 11.059607 10 C 3.851016 2.891658 5.669537 1.406764 2.467392 11 C 2.834447 3.106899 6.372560 2.392343 3.829927 12 C 3.663072 2.940876 6.368570 2.407125 1.449637 13 C 5.014885 2.369897 4.133600 2.419629 2.855130 14 C 3.920844 4.114506 6.398544 2.824132 5.019517 15 C 1.745011 4.151602 7.839119 3.014467 4.311988 16 C 5.234336 1.352219 3.588365 3.734408 3.369832 17 C 6.251445 3.613587 3.610516 2.746006 3.612735 18 C 2.534319 6.247273 9.963070 4.362966 5.656541 19 C 6.542724 2.333202 2.343813 4.864704 4.395348 20 C 7.400213 4.108172 2.353828 4.133956 4.586041 21 C 5.943041 3.577878 5.813147 4.189375 1.340465 22 C 1.715535 6.006730 10.147161 5.111139 5.868215 23 C 7.497857 3.587439 1.341132 4.989545 4.889731 24 C 3.981576 7.622275 11.115921 5.148999 6.607387 25 C 7.097803 5.189528 6.301282 4.032839 2.089274 26 C 4.705540 8.724362 12.422932 6.530728 7.789686 27 C 4.968968 8.021237 11.039786 4.836145 6.610129 28 C 6.079533 9.992614 13.521738 7.446662 8.795588 29 C 6.287216 9.382426 12.256676 6.008167 7.765981 30 C 6.759386 10.288746 13.447109 7.223115 8.785747 31 C 8.190409 11.681644 14.707703 8.451569 10.024046 32 H 2.775225 2.359710 6.080344 3.304500 4.075687 33 H 3.334290 3.904269 7.419161 2.568792 2.075252 34 H 3.346370 2.317432 6.386269 3.352883 2.059638 35 H 4.388043 4.965842 6.944809 2.534703 5.202590 36 H 4.787520 3.923908 5.467566 3.116694 5.151462 37 H 3.827491 4.628412 7.092608 3.850438 5.928581 38 H 5.212843 4.584354 6.350550 0.972470 2.488769 39 H 6.458632 4.491695 4.493296 2.328695 3.847219 40 H 6.949123 2.570430 2.608405 5.836233 5.085670 41 H 8.353042 5.191087 2.597650 4.752839 5.391541 42 H 5.823258 3.153887 5.825017 4.845578 2.128019 43 H 2.452409 6.815847 11.105909 6.150697 6.683713 44 H 8.043792 6.191563 6.756523 4.633563 3.130130 45 H 4.439172 8.714849 12.667204 7.041143 8.082060 46 H 4.898319 7.387802 10.111650 3.882536 5.892299 47 H 6.780115 10.858946 14.518258 8.493417 9.732046 48 H 7.108276 9.845951 12.367112 6.148713 8.027141 6 7 8 9 10 6 N 0.000000 7 N 5.130426 0.000000 8 N 6.980292 2.254773 0.000000 9 N 7.612599 10.698775 12.768911 0.000000 10 C 3.203529 2.980903 4.424094 10.334701 0.000000 11 C 2.491470 4.471303 5.864699 10.046303 1.558366 12 C 3.551522 2.430230 3.603361 10.354129 1.549000 13 C 4.652260 3.361879 4.203365 11.780572 1.536038 14 C 3.034554 5.407054 6.926106 10.128042 2.553835 15 C 1.297454 4.929527 6.487769 8.869614 2.547017 16 C 5.509525 4.205718 4.390096 12.886153 2.574282 17 C 5.475847 3.643989 4.509517 12.167842 2.548439 18 C 1.379295 6.027254 7.802907 6.864821 4.411329 19 C 6.842397 5.099870 4.860458 14.184503 3.864205 20 C 6.815353 4.634455 4.967494 13.524045 3.842684 21 C 6.049462 2.199936 1.323639 12.301829 3.533942 22 C 2.314179 6.502395 7.985334 7.766086 4.791733 23 C 7.380688 5.253393 5.111339 14.449881 4.328415 24 C 2.458250 6.739071 8.670135 5.389328 5.516204 25 C 6.440852 1.321879 1.355371 11.803613 4.085033 26 C 3.736042 7.974695 9.821734 4.831790 6.819014 27 C 2.841441 6.462352 8.566873 4.832302 5.547245 28 C 4.873870 8.821546 10.748302 3.509339 7.912344 29 C 4.224032 7.476242 9.610475 3.509753 6.841461 30 C 5.069688 8.600231 10.652856 2.595174 7.922915 31 C 6.470818 9.731293 11.799562 1.160002 9.244421 32 H 3.327965 4.961005 5.978796 10.940193 2.140743 33 H 2.964209 2.720436 4.198895 9.369095 2.164733 34 H 3.991432 3.305040 3.917087 10.998505 2.197745 35 H 2.808512 5.334669 7.110544 9.347404 2.830017 36 H 4.068638 5.512393 6.830450 11.091825 2.771329 37 H 3.274975 6.411618 7.883658 10.194368 3.500353 38 H 3.769560 1.992451 4.082275 9.653313 1.934936 39 H 5.247119 3.539376 4.825726 11.464135 2.713514 40 H 7.577890 5.922832 5.388373 15.027535 4.725740 41 H 7.554826 5.217774 5.568703 13.929982 4.711417 42 H 6.375486 3.227746 2.152861 12.897912 3.925030 43 H 3.356744 7.350525 8.732761 7.730685 5.807882 44 H 7.161985 2.101102 2.150414 12.002223 4.923947 45 H 4.091004 8.431198 10.131701 5.633758 7.126160 46 H 2.472613 5.647256 7.818206 5.649926 4.744670 47 H 5.836506 9.802568 11.669897 3.492124 8.900189 48 H 4.856453 7.560818 9.749261 3.492493 7.154499 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526763 2.528181 0.000000 14 C 1.532141 3.910930 3.075408 0.000000 15 C 1.507534 2.900742 3.870977 2.495320 0.000000 16 C 3.166822 3.088449 1.393901 3.837507 4.492080 17 C 3.567257 3.638334 1.394849 3.628521 4.912770 18 C 3.672808 4.412026 5.890272 4.293282 2.217677 19 C 4.447702 4.387826 2.448947 4.860613 5.831850 20 C 4.744810 4.797876 2.438521 4.689563 6.168729 21 C 4.829821 2.528380 3.456446 6.032855 5.414226 22 C 3.915454 4.551370 6.182108 4.770524 2.436309 23 C 5.075539 5.073221 2.792477 5.193510 6.529440 24 C 4.941083 5.524008 7.021244 5.352784 3.585983 25 C 5.612395 3.475188 4.082797 6.531282 6.171789 26 C 6.160065 6.703495 8.326703 6.588483 4.722493 27 C 5.226078 5.710856 7.009169 5.442390 4.126578 28 C 7.353980 7.817227 9.424505 7.674091 5.972499 29 C 6.587467 6.981287 8.277684 6.710271 5.511266 30 C 7.538428 7.938957 9.404005 7.727817 6.302862 31 C 8.919135 9.262623 10.705755 9.041816 7.719959 32 H 1.093360 2.820310 2.635204 2.149331 2.110265 33 H 2.842341 1.091642 3.462463 4.184325 2.624647 34 H 2.746495 1.088993 2.863164 4.224694 3.072753 35 H 2.167598 4.191686 3.541374 1.090545 2.755714 36 H 2.171107 4.245500 2.704233 1.092562 3.447520 37 H 2.163664 4.706019 4.018001 1.092473 2.726276 38 H 3.224505 2.424310 2.713555 3.780877 3.754879 39 H 3.755012 3.880094 2.130443 3.634387 4.939092 40 H 5.160525 5.068040 3.424298 5.641025 6.474506 41 H 5.625924 5.705833 3.422496 5.392471 7.024419 42 H 4.988067 2.864141 3.752877 6.272101 5.569403 43 H 4.950297 5.421970 7.181680 5.813763 3.495943 44 H 6.467500 4.458298 4.880770 7.254568 7.021123 45 H 6.338516 6.921099 8.607449 6.861601 4.845914 46 H 4.583214 5.063708 6.148140 4.728083 3.726668 47 H 8.289253 8.742919 10.415753 8.629901 6.866031 48 H 7.054674 7.380832 8.513511 7.064893 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630683 6.796813 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135682 2.424647 0.000000 21 C 3.512670 4.146239 6.839483 4.232006 4.779336 22 C 6.655702 7.280758 1.367527 8.011145 8.550967 23 C 2.364904 2.384065 8.635374 1.385964 1.384970 24 C 7.900732 7.769923 1.475711 9.254234 9.142756 25 C 4.684855 4.171938 7.311863 5.296281 4.834839 26 C 9.124279 9.134452 2.510006 10.489540 10.501691 27 C 8.074023 7.529438 2.484058 9.380461 8.907541 28 C 10.313624 10.123257 3.780473 11.671570 11.503352 29 C 9.392846 8.695002 3.763681 10.681058 10.061445 30 C 10.435274 9.928413 4.269682 11.759965 11.305624 31 C 11.783029 11.147802 5.704832 13.092699 12.514545 32 H 2.751521 3.851429 4.310059 3.981727 4.821668 33 H 4.138271 4.472276 3.620198 5.461280 5.724230 34 H 2.923649 4.159909 4.699464 4.202539 5.157457 35 H 4.563959 3.834152 4.110196 5.585814 4.990169 36 H 3.375065 3.006843 5.356544 4.162074 3.855506 37 H 4.556858 4.632061 4.321586 5.525364 5.585746 38 H 3.997454 2.872095 4.913264 5.045408 4.186480 39 H 3.350832 1.082975 6.587527 3.865994 2.145346 40 H 2.151576 3.865440 8.647536 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413937 4.632955 7.091108 4.060357 5.146419 43 H 7.573012 8.317824 2.212377 8.918198 9.575203 44 H 5.569326 4.710964 8.037686 6.064314 5.265066 45 H 9.262133 9.535489 2.740314 10.628014 10.875580 46 H 7.297140 6.558686 2.673346 8.561409 7.928427 47 H 11.252943 11.158239 4.654763 12.618547 12.536051 48 H 9.718216 8.765746 4.630848 10.952576 10.099870 21 22 23 24 25 21 C 0.000000 22 C 6.888227 0.000000 23 C 4.793371 8.844427 0.000000 24 C 7.843577 2.537864 9.783535 0.000000 25 C 2.091331 7.716214 5.337646 8.016107 0.000000 26 C 8.969297 3.031490 11.090761 1.400543 9.219408 27 C 7.912572 3.763496 9.721814 1.400290 7.723308 28 C 9.999867 4.411583 12.189349 2.421708 10.038550 29 C 9.060463 4.946475 10.952188 2.422041 8.678693 30 C 10.041872 5.207871 12.127902 2.794155 9.794309 31 C 11.273937 6.619064 13.399610 4.229327 10.874981 32 H 4.832755 4.221058 4.846769 5.693993 5.970479 33 H 3.238880 3.841751 6.110491 4.618140 3.884569 34 H 2.644494 4.519822 5.146224 5.958130 4.136264 35 H 6.343520 4.880731 5.734992 4.918775 6.513619 36 H 6.019820 5.791745 4.337297 6.413432 6.495760 37 H 6.910558 4.656927 5.955549 5.393381 7.551920 38 H 3.704525 5.656326 5.087196 5.589075 3.184284 39 H 4.595374 7.261744 3.369126 7.389954 4.182184 40 H 4.722721 8.516361 2.161401 9.973866 6.027050 41 H 5.583592 9.420759 2.144272 9.812073 5.308404 42 H 1.080324 6.936112 4.875497 8.214298 3.150689 43 H 7.627271 1.079887 9.814696 2.942653 8.520819 44 H 3.135597 8.553213 5.900998 8.606068 1.080414 45 H 9.184896 2.744476 11.344379 2.162215 9.659774 46 H 7.222754 4.025593 8.807590 2.146609 6.914318 47 H 10.900001 5.074694 13.184839 3.404348 11.001100 48 H 9.327865 5.884771 11.093466 3.405004 8.708181 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803778 6.149491 8.073721 7.527958 8.391099 33 H 5.758207 4.829262 6.832981 6.067930 6.966452 34 H 7.024278 6.363490 8.231625 7.673633 8.518346 35 H 6.212545 4.762615 7.163953 5.943185 7.049069 36 H 7.669841 6.423334 8.738965 7.662032 8.736715 37 H 6.492350 5.654740 7.606819 6.901351 7.786352 38 H 6.948564 5.178388 7.790358 6.254832 7.490060 39 H 8.782996 6.971445 9.664044 8.044340 9.336844 40 H 11.151154 10.207665 12.381917 11.535523 12.559014 41 H 11.193819 9.449406 12.122714 10.524682 11.819566 42 H 9.271683 8.449282 10.384425 9.654772 10.559112 43 H 2.929381 4.299328 4.257795 5.300013 5.282801 44 H 9.813136 8.162722 10.525003 8.999016 10.153893 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797784 0.000000 33 H 8.280880 3.311156 0.000000 34 H 9.882679 2.593370 1.778220 0.000000 35 H 8.298408 3.058451 4.284268 4.731340 0.000000 36 H 10.024424 2.492503 4.744051 4.530414 1.775871 37 H 9.105235 2.474289 4.898216 4.856637 1.774414 38 H 8.657123 4.034872 2.572961 3.479160 3.481832 39 H 10.487259 4.307479 4.508504 4.617096 3.520613 40 H 13.918463 4.511647 6.141417 4.677974 6.461207 41 H 12.964924 5.797735 6.571341 6.157228 5.546245 42 H 11.839406 4.756535 3.631926 2.540550 6.742440 43 H 6.622700 5.156362 4.672061 5.294055 5.938834 44 H 11.139405 6.907510 4.774856 5.187932 7.120441 45 H 4.583610 6.828078 6.012671 7.077056 6.644757 46 H 4.597285 5.590131 4.284342 5.828540 3.961176 47 H 2.675854 8.947494 7.747468 9.089593 8.163986 48 H 2.675816 8.060178 6.518752 8.176707 6.188534 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980329 4.815877 0.000000 39 H 3.153442 4.692159 2.393188 0.000000 40 H 4.969678 6.178715 6.022923 4.948357 0.000000 41 H 4.520721 6.287309 4.733357 2.493876 4.298097 42 H 6.245858 7.042954 4.521942 5.253615 4.319464 43 H 6.830305 5.623522 6.644811 8.319558 9.356150 44 H 7.183506 8.308043 3.708109 4.556710 6.826021 45 H 7.949655 6.654952 7.500397 9.294681 11.201857 46 H 5.632018 5.100480 4.219873 5.944628 9.440922 47 H 9.706825 8.492706 8.836594 10.724864 13.291630 48 H 7.932535 7.349128 6.310309 8.009623 11.864327 41 42 43 44 45 41 H 0.000000 42 H 6.041415 0.000000 43 H 10.463962 7.607197 0.000000 44 H 5.538945 4.166622 9.360802 0.000000 45 H 11.637313 9.365393 2.295171 10.335235 0.000000 46 H 8.426312 7.828720 4.766028 7.323635 4.294959 47 H 13.175714 11.237954 4.714517 11.497821 2.454781 48 H 10.460260 10.015732 6.315944 8.905301 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627135 0.0596581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8947560208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8526402406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= 0.000000 -0.000006 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000002 0.000002 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2811 2631. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3340 2932. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000003425 -0.000002461 2 9 0.000000375 -0.000002215 -0.000000351 3 9 -0.000000360 0.000002092 0.000000500 4 8 -0.000000344 0.000001601 0.000000623 5 7 0.000000459 -0.000000930 0.000003369 6 7 0.000000276 -0.000000649 -0.000001643 7 7 -0.000000046 0.000000610 0.000004017 8 7 0.000000436 -0.000000842 0.000005561 9 7 -0.000000429 0.000002100 -0.000000555 10 6 0.000000075 0.000000057 0.000000249 11 6 0.000000024 -0.000000319 -0.000001795 12 6 0.000000236 -0.000001397 0.000001424 13 6 -0.000000112 0.000000717 0.000000030 14 6 -0.000000321 0.000001103 -0.000003189 15 6 -0.000000043 -0.000001254 -0.000001642 16 6 0.000000093 -0.000000669 0.000000150 17 6 -0.000000391 0.000002408 0.000000573 18 6 0.000000345 -0.000001413 -0.000001659 19 6 -0.000000037 -0.000000053 -0.000000012 20 6 -0.000000567 0.000002816 0.000000710 21 6 0.000000256 -0.000001495 0.000004190 22 6 0.000000588 -0.000003312 -0.000002311 23 6 -0.000000194 0.000001635 0.000000358 24 6 0.000000040 -0.000000842 -0.000001626 25 6 -0.000000150 0.000000579 0.000005876 26 6 0.000000250 -0.000001874 -0.000002196 27 6 -0.000000157 0.000000966 -0.000000807 28 6 0.000000078 -0.000001068 -0.000001858 29 6 -0.000000297 0.000001557 -0.000000439 30 6 -0.000000021 0.000000736 -0.000001111 31 6 -0.000000310 0.000001161 -0.000000733 32 1 0.000000241 -0.000001400 -0.000002127 33 1 0.000000322 -0.000001505 0.000001606 34 1 0.000000444 -0.000002545 0.000001132 35 1 -0.000000452 0.000002198 -0.000002759 36 1 -0.000000390 0.000001729 -0.000003080 37 1 -0.000000197 0.000000714 -0.000004493 38 1 -0.000000235 0.000001873 0.000001940 39 1 -0.000000555 0.000003357 0.000000789 40 1 0.000000209 -0.000001132 -0.000000163 41 1 -0.000000718 0.000004253 0.000000961 42 1 0.000000544 -0.000002864 0.000003887 43 1 0.000000718 -0.000004356 -0.000002370 44 1 -0.000000167 0.000001604 0.000006665 45 1 0.000000500 -0.000003157 -0.000002593 46 1 -0.000000267 0.000001685 -0.000000466 47 1 0.000000288 -0.000001857 -0.000002155 48 1 -0.000000531 0.000003021 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006665 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000120 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -5.87D-11 DEPred=-8.22D-11 R= 7.13D-01 Trust test= 7.13D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05615 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.72828266D-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: 0.31154 0.68846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61909 0.00000 -0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 0.00000 2.64439 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 -0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 0.00000 1.87490 A3 2.09753 0.00000 -0.00000 0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 -0.00000 -0.00000 2.26769 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 -0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 -0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 -0.00000 -0.00000 0.00000 -0.00000 1.94513 A16 1.96075 -0.00000 0.00000 -0.00000 -0.00000 1.96075 A17 1.85602 0.00000 0.00000 -0.00000 0.00000 1.85602 A18 1.92598 0.00000 -0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 -0.00000 0.00000 0.00000 1.93202 A22 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90052 -0.00000 -0.00000 0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 0.00000 2.10710 A29 2.03145 0.00000 -0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 -0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.771934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763388 -1.700840 2.596267 2 9 0 -3.549676 -1.000775 1.766266 3 9 0 -6.991780 -0.957118 -1.399309 4 8 0 -0.814824 0.236790 -1.265375 5 7 0 -2.119601 2.019202 0.700774 6 7 0 1.555883 -1.052513 0.249826 7 7 0 -1.849187 2.725847 -0.421464 8 7 0 -3.659205 3.572168 0.623323 9 7 0 8.633524 0.989606 -1.670701 10 6 0 -1.514227 -0.222235 -0.134395 11 6 0 -0.878654 -1.580640 0.289031 12 6 0 -1.367577 0.817624 1.004283 13 6 0 -2.998775 -0.433040 -0.467698 14 6 0 -0.818991 -2.561774 -0.886245 15 6 0 0.489611 -1.408095 0.897912 16 6 0 -3.943029 -0.806615 0.487176 17 6 0 -3.470915 -0.247077 -1.766969 18 6 0 2.659179 -0.984076 1.074756 19 6 0 -5.286090 -0.989028 0.207882 20 6 0 -4.810043 -0.419450 -2.100337 21 6 0 -3.204280 2.529789 1.300455 22 6 0 2.417785 -1.300045 2.383199 23 6 0 -5.695322 -0.787525 -1.100866 24 6 0 3.954261 -0.573947 0.498319 25 6 0 -2.799552 3.644635 -0.422036 26 6 0 5.152439 -0.726719 1.207226 27 6 0 3.990778 -0.016967 -0.785912 28 6 0 6.357926 -0.324207 0.655457 29 6 0 5.190855 0.387049 -1.349274 30 6 0 6.380044 0.235785 -0.627385 31 6 0 7.626284 0.652393 -1.204484 32 1 0 -1.530044 -1.997412 1.061967 33 1 0 -0.313482 1.081809 1.108081 34 1 0 -1.735801 0.429456 1.952777 35 1 0 -0.160514 -2.178891 -1.666692 36 1 0 -1.815197 -2.714691 -1.308005 37 1 0 -0.436341 -3.526924 -0.546302 38 1 0 -1.012987 1.183537 -1.365875 39 1 0 -2.758176 0.034148 -2.532314 40 1 0 -5.982962 -1.275901 0.984897 41 1 0 -5.163919 -0.272655 -3.113432 42 1 0 -3.613719 2.120695 2.212651 43 1 0 3.102718 -1.306838 3.218050 44 1 0 -2.867082 4.390576 -1.200691 45 1 0 5.152905 -1.174325 2.194778 46 1 0 3.064528 0.097370 -1.336248 47 1 0 7.280897 -0.447293 1.210385 48 1 0 5.210544 0.819954 -2.342956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755592 4.676628 0.000000 4 O 4.599722 4.266360 6.292706 0.000000 5 N 5.073779 3.507228 6.083335 2.957224 0.000000 6 N 2.560109 5.326255 8.705819 3.094897 4.811234 7 N 5.960520 4.643870 6.400521 2.824446 1.353472 8 N 7.159361 4.714883 5.975913 4.773094 2.188169 9 N 9.347971 12.814239 15.748445 9.486954 11.059551 10 C 3.851015 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106899 6.372565 2.392343 3.829927 12 C 3.663070 2.940876 6.368566 2.407125 1.449637 13 C 5.014885 2.369897 4.133600 2.419629 2.855130 14 C 3.920844 4.114507 6.398553 2.824132 5.019518 15 C 1.745011 4.151600 7.839121 3.014467 4.311985 16 C 5.234335 1.352219 3.588364 3.734407 3.369830 17 C 6.251446 3.613587 3.610516 2.746005 3.612732 18 C 2.534318 6.247267 9.963069 4.362960 5.656525 19 C 6.542725 2.333202 2.343813 4.864703 4.395344 20 C 7.400215 4.108172 2.353828 4.133955 4.586036 21 C 5.943041 3.577871 5.813123 4.189371 1.340465 22 C 1.715536 6.006725 10.147161 5.111136 5.868204 23 C 7.497858 3.587439 1.341132 4.989544 4.889725 24 C 3.981575 7.622266 11.115918 5.148989 6.607360 25 C 7.097802 5.189526 6.301268 4.032836 2.089274 26 C 4.705541 8.724359 12.422929 6.530723 7.789682 27 C 4.968964 8.021217 11.039779 4.836123 6.610064 28 C 6.079533 9.992608 13.521734 7.446654 8.795571 29 C 6.287212 9.382405 12.256667 6.008144 7.765912 30 C 6.759384 10.288731 13.447103 7.223099 8.785701 31 C 8.190406 11.681627 14.707695 8.451553 10.023994 32 H 2.775223 2.359711 6.080349 3.304500 4.075688 33 H 3.334289 3.904269 7.419157 2.568792 2.075252 34 H 3.346369 2.317431 6.386265 3.352883 2.059638 35 H 4.388046 4.965841 6.944813 2.534698 5.202586 36 H 4.787519 3.923909 5.467578 3.116698 5.151466 37 H 3.827489 4.628418 7.092624 3.850437 5.928582 38 H 5.212840 4.584355 6.350550 0.972470 2.488768 39 H 6.458633 4.491695 4.493296 2.328694 3.847216 40 H 6.949124 2.570430 2.608405 5.836232 5.085665 41 H 8.353044 5.191088 2.597650 4.752839 5.391535 42 H 5.823260 3.153877 5.824988 4.845573 2.128019 43 H 2.452410 6.815842 11.105908 6.150693 6.683699 44 H 8.043790 6.191562 6.756509 4.633561 3.130130 45 H 4.439174 8.714852 12.667202 7.041143 8.082079 46 H 4.898314 7.387774 10.111640 3.882504 5.892206 47 H 6.780116 10.858943 14.518255 8.493413 9.732043 48 H 7.108272 9.845924 12.367101 6.148685 8.027049 6 7 8 9 10 6 N 0.000000 7 N 5.130413 0.000000 8 N 6.980281 2.254773 0.000000 9 N 7.612600 10.698709 12.768843 0.000000 10 C 3.203524 2.980905 4.424089 10.334682 0.000000 11 C 2.491471 4.471304 5.864695 10.046306 1.558366 12 C 3.551511 2.430230 3.603360 10.354088 1.549000 13 C 4.652257 3.361882 4.203354 11.780557 1.536038 14 C 3.034559 5.407056 6.926100 10.128066 2.553835 15 C 1.297455 4.929524 6.487765 8.869615 2.547016 16 C 5.509522 4.205720 4.390083 12.886137 2.574282 17 C 5.475846 3.643990 4.509500 12.167830 2.548439 18 C 1.379295 6.027235 7.802892 6.864820 4.411322 19 C 6.842396 5.099869 4.860438 14.184489 3.864204 20 C 6.815354 4.634454 4.967471 13.524035 3.842684 21 C 6.049451 2.199937 1.323639 12.301770 3.533937 22 C 2.314179 6.502383 7.985325 7.766082 4.791729 23 C 7.380688 5.253391 5.111314 14.449870 4.328414 24 C 2.458250 6.739039 8.670107 5.389328 5.516194 25 C 6.440839 1.321879 1.355371 11.803541 4.085031 26 C 3.736037 7.974686 9.821733 4.831790 6.819010 27 C 2.841447 6.462278 8.566800 4.832301 5.547223 28 C 4.873867 8.821524 10.748287 3.509339 7.912336 29 C 4.224037 7.476162 9.610394 3.509752 6.841439 30 C 5.069689 8.600178 10.652804 2.595174 7.922900 31 C 6.470819 9.731233 11.799501 1.160001 9.244405 32 H 3.327965 4.961007 5.978793 10.940195 2.140744 33 H 2.964196 2.720433 4.198897 9.369048 2.164733 34 H 3.991423 3.305040 3.917087 10.998467 2.197745 35 H 2.808520 5.334666 7.110534 9.347432 2.830013 36 H 4.068643 5.512400 6.830446 11.091851 2.771331 37 H 3.274978 6.411619 7.883653 10.194399 3.500353 38 H 3.769550 1.992451 4.082271 9.653275 1.934936 39 H 5.247117 3.539377 4.825711 11.464123 2.713514 40 H 7.577889 5.922831 5.388354 15.027521 4.725739 41 H 7.554828 5.217772 5.568677 13.929975 4.711417 42 H 6.375478 3.227746 2.152861 12.897859 3.925024 43 H 3.356744 7.350509 8.732750 7.730676 5.807877 44 H 7.161972 2.101102 2.150413 12.002144 4.923945 45 H 4.090995 8.431213 10.131729 5.633759 7.126161 46 H 2.472625 5.647152 7.818103 5.649926 4.744639 47 H 5.836502 9.802560 11.669899 3.492125 8.900185 48 H 4.856460 7.560712 9.749151 3.492492 7.154471 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910930 3.075411 0.000000 15 C 1.507534 2.900739 3.870977 2.495322 0.000000 16 C 3.166823 3.088447 1.393901 3.837510 4.492080 17 C 3.567260 3.638332 1.394849 3.628525 4.912771 18 C 3.672808 4.412012 5.890268 4.293288 2.217677 19 C 4.447705 4.387823 2.448947 4.860619 5.831851 20 C 4.744814 4.797873 2.438521 4.689570 6.168731 21 C 4.829817 2.528380 3.456436 6.032849 5.414222 22 C 3.915454 4.551361 6.182106 4.770528 2.436310 23 C 5.075543 5.073217 2.792477 5.193518 6.529442 24 C 4.941083 5.523986 7.021236 5.352794 3.585983 25 C 5.612393 3.475187 4.082794 6.531280 6.171785 26 C 6.160061 6.703491 8.326699 6.588477 4.722490 27 C 5.226083 5.710806 7.009153 5.442424 4.126581 28 C 7.353977 7.817215 9.424499 7.674092 5.972497 29 C 6.587472 6.981236 8.277667 6.710306 5.511269 30 C 7.538429 7.938923 9.403993 7.727836 6.302862 31 C 8.919137 9.262585 10.705742 9.041837 7.719960 32 H 1.093361 2.820311 2.635206 2.149332 2.110265 33 H 2.842340 1.091642 3.462462 4.184325 2.624643 34 H 2.746496 1.088993 2.863163 4.224695 3.072750 35 H 2.167598 4.191683 3.541371 1.090545 2.755718 36 H 2.171108 4.245502 2.704238 1.092562 3.447521 37 H 2.163665 4.706019 4.018006 1.092473 2.726276 38 H 3.224505 2.424309 2.713557 3.780877 3.754875 39 H 3.755014 3.880092 2.130443 3.634390 4.939093 40 H 5.160528 5.068037 3.424298 5.641032 6.474507 41 H 5.625929 5.705830 3.422496 5.392479 7.024422 42 H 4.988063 2.864141 3.752864 6.272095 5.569400 43 H 4.950297 5.421959 7.181677 5.813768 3.495943 44 H 6.467499 4.458297 4.880768 7.254566 7.021119 45 H 6.338507 6.921114 8.607449 6.861578 4.845907 46 H 4.583224 5.063636 6.148119 4.728136 3.726674 47 H 8.289249 8.742917 10.415749 8.629894 6.866028 48 H 7.054683 7.380765 8.513490 7.064941 6.144480 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630678 6.796809 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512657 4.146224 6.839469 4.231987 4.779316 22 C 6.655699 7.280757 1.367527 8.011143 8.550966 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900725 7.769917 1.475711 9.254228 9.142751 25 C 4.684851 4.171930 7.311846 5.296272 4.834827 26 C 9.124275 9.134447 2.510005 10.489537 10.501687 27 C 8.074007 7.529427 2.484058 9.380448 8.907533 28 C 10.313618 10.123251 3.780472 11.671565 11.503347 29 C 9.392828 8.694989 3.763681 10.681044 10.061436 30 C 10.435261 9.928404 4.269682 11.759954 11.305616 31 C 11.783015 11.147792 5.704831 13.092687 12.514537 32 H 2.751523 3.851432 4.310059 3.981731 4.821672 33 H 4.138270 4.472274 3.620180 5.461278 5.724227 34 H 2.923647 4.159907 4.699452 4.202536 5.157454 35 H 4.563958 3.834151 4.110205 5.585816 4.990171 36 H 3.375070 3.006853 5.356549 4.162082 3.855518 37 H 4.556865 4.632069 4.321591 5.525376 5.585758 38 H 3.997455 2.872097 4.913250 5.045409 4.186482 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413920 4.632939 7.091097 4.060332 5.146396 43 H 7.573008 8.317822 2.212376 8.918196 9.575201 44 H 5.569323 4.710957 8.037668 6.064307 5.265056 45 H 9.262134 9.535486 2.740312 10.628015 10.875577 46 H 7.297118 6.558672 2.673346 8.561392 7.928417 47 H 11.252940 11.158234 4.654762 12.618544 12.536047 48 H 9.718193 8.765732 4.630847 10.952558 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888220 0.000000 23 C 4.793350 8.844427 0.000000 24 C 7.843552 2.537863 9.783530 0.000000 25 C 2.091330 7.716203 5.337634 8.016076 0.000000 26 C 8.969298 3.031493 11.090758 1.400543 9.219403 27 C 7.912506 3.763491 9.721804 1.400290 7.723231 28 C 9.999855 4.411583 12.189344 2.421708 10.038530 29 C 9.060392 4.946470 10.952177 2.422041 8.678608 30 C 10.041827 5.207868 12.127894 2.794154 9.794254 31 C 11.273884 6.619060 13.399601 4.229327 10.874916 32 H 4.832752 4.221058 4.846773 5.693993 5.970478 33 H 3.238884 3.841741 6.110487 4.618113 3.884569 34 H 2.644494 4.519813 5.146220 5.958110 4.136263 35 H 6.343512 4.880738 5.734995 4.918789 6.513612 36 H 6.019816 5.791748 4.337308 6.413442 6.495762 37 H 6.910555 4.656930 5.955563 5.393393 7.551918 38 H 3.704521 5.656317 5.087197 5.589054 3.184281 39 H 4.595362 7.261743 3.369127 7.389948 4.182177 40 H 4.722702 8.516359 2.161401 9.973860 6.027042 41 H 5.583572 9.420759 2.144272 9.812070 5.308390 42 H 1.080324 6.936107 4.875470 8.214277 3.150689 43 H 7.627261 1.079887 9.814694 2.942650 8.520804 44 H 3.135597 8.553201 5.900986 8.606036 1.080414 45 H 9.184923 2.744484 11.344378 2.162215 9.659796 46 H 7.222661 4.025585 8.807578 2.146609 6.914210 47 H 10.900003 5.074696 13.184836 3.404348 11.001096 48 H 9.327768 5.884764 11.093453 3.405004 8.708065 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803774 6.149495 8.073719 7.527963 8.391101 33 H 5.758203 4.829200 6.832967 6.067867 6.966412 34 H 7.024276 6.363444 8.231614 7.673585 8.518315 35 H 6.212542 4.762658 7.163957 5.943227 7.049093 36 H 7.669836 6.423367 8.738967 7.662067 8.736735 37 H 6.492339 5.654785 7.606818 6.901397 7.786376 38 H 6.948555 5.178342 7.790342 6.254784 7.490028 39 H 8.782990 6.971435 9.664037 8.044328 9.336835 40 H 11.151152 10.207652 12.381913 11.535508 12.559003 41 H 11.193816 9.449402 12.122709 10.524676 11.819561 42 H 9.271687 8.449222 10.384417 9.654707 10.559072 43 H 2.929386 4.299317 4.257796 5.300002 5.282794 44 H 9.813129 8.162642 10.524982 8.998925 10.153833 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280836 3.311156 0.000000 34 H 9.882644 2.593371 1.778221 0.000000 35 H 8.298435 3.058451 4.284265 4.731338 0.000000 36 H 10.024447 2.492502 4.744052 4.530415 1.775871 37 H 9.105263 2.474292 4.898214 4.856639 1.774414 38 H 8.657088 4.034873 2.572958 3.479159 3.481827 39 H 10.487248 4.307481 4.508503 4.617094 3.520610 40 H 13.918451 4.511651 6.141414 4.677970 6.461209 41 H 12.964918 5.797740 6.571338 6.157225 5.546247 42 H 11.839359 4.756531 3.631931 2.540551 6.742431 43 H 6.622691 5.156362 4.672048 5.294044 5.938843 44 H 11.139335 6.907510 4.774855 5.187931 7.120434 45 H 4.583611 6.828070 6.012690 7.077072 6.644736 46 H 4.597285 5.590138 4.284253 5.828476 3.961244 47 H 2.675854 8.947490 7.747465 9.089592 8.163982 48 H 2.675817 8.060185 6.518673 8.176646 6.188592 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980335 4.815876 0.000000 39 H 3.153451 4.692163 2.393190 0.000000 40 H 4.969686 6.178728 6.022923 4.948357 0.000000 41 H 4.520735 6.287322 4.733358 2.493877 4.298097 42 H 6.245851 7.042951 4.521938 5.253601 4.319439 43 H 6.830308 5.623528 6.644800 8.319556 9.356148 44 H 7.183509 8.308041 3.708107 4.556704 6.826014 45 H 7.949633 6.654916 7.500399 9.294676 11.201859 46 H 5.632070 5.100550 4.219807 5.944616 9.440904 47 H 9.706818 8.492693 8.836585 10.724858 13.291628 48 H 7.932584 7.349192 6.310248 8.009610 11.864308 41 42 43 44 45 41 H 0.000000 42 H 6.041391 0.000000 43 H 10.463961 7.607190 0.000000 44 H 5.538932 4.166622 9.360786 0.000000 45 H 11.637309 9.365424 2.295192 10.335257 0.000000 46 H 8.426307 7.828635 4.766014 7.323524 4.294959 47 H 13.175710 11.237961 4.714522 11.497815 2.454783 48 H 10.460254 10.015644 6.315929 8.905176 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627138 0.0596581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8964109505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8542951087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3531. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1513 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3531. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 815 242. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000003573 -0.000002264 2 9 0.000000403 -0.000002268 -0.000000347 3 9 -0.000000369 0.000002065 0.000000479 4 8 -0.000000267 0.000001651 0.000000658 5 7 0.000000099 -0.000000889 0.000003378 6 7 -0.000000232 -0.000000422 -0.000001670 7 7 -0.000000051 0.000000565 0.000004212 8 7 0.000000312 -0.000000750 0.000005886 9 7 -0.000000333 0.000001970 -0.000000578 10 6 -0.000000026 0.000000208 0.000000164 11 6 0.000000034 -0.000000455 -0.000001828 12 6 0.000000323 -0.000001367 0.000001569 13 6 -0.000000098 0.000000645 0.000000339 14 6 -0.000000294 0.000001229 -0.000003038 15 6 0.000000390 -0.000001123 -0.000002030 16 6 0.000000107 -0.000000548 -0.000000181 17 6 -0.000000372 0.000002359 0.000000601 18 6 0.000000148 -0.000001600 -0.000001879 19 6 -0.000000007 -0.000000123 0.000000024 20 6 -0.000000500 0.000002886 0.000000664 21 6 0.000000462 -0.000001684 0.000004266 22 6 0.000000480 -0.000003264 -0.000002021 23 6 -0.000000262 0.000001566 0.000000446 24 6 0.000000181 -0.000000809 -0.000001555 25 6 -0.000000015 0.000000635 0.000005398 26 6 0.000000352 -0.000001757 -0.000001970 27 6 -0.000000164 0.000000859 -0.000000908 28 6 0.000000171 -0.000000976 -0.000001929 29 6 -0.000000129 0.000001603 -0.000000567 30 6 -0.000000139 0.000000597 -0.000001030 31 6 -0.000000394 0.000001319 -0.000000739 32 1 0.000000168 -0.000001433 -0.000002196 33 1 0.000000288 -0.000001483 0.000001629 34 1 0.000000494 -0.000002571 0.000001086 35 1 -0.000000443 0.000002176 -0.000002743 36 1 -0.000000367 0.000001765 -0.000003075 37 1 -0.000000221 0.000000714 -0.000004481 38 1 -0.000000257 0.000001798 0.000001916 39 1 -0.000000623 0.000003409 0.000000800 40 1 0.000000209 -0.000001163 -0.000000189 41 1 -0.000000717 0.000004261 0.000000954 42 1 0.000000616 -0.000002888 0.000003712 43 1 0.000000734 -0.000004410 -0.000002326 44 1 -0.000000160 0.000001675 0.000006619 45 1 0.000000467 -0.000003071 -0.000002635 46 1 -0.000000344 0.000001619 -0.000000485 47 1 0.000000249 -0.000001820 -0.000002158 48 1 -0.000000527 0.000002875 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000076 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 3.18D-12 DEPred=-6.77D-11 R=-4.70D-02 Trust test=-4.70D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.10369495D-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: 0.63486 0.36514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 -0.00000 0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 0.00000 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D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D121 0.00319 0.00000 -0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.985912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700862 2.596259 2 9 0 -3.549674 -1.000757 1.766270 3 9 0 -6.991786 -0.957100 -1.399296 4 8 0 -0.814825 0.236783 -1.265383 5 7 0 -2.119591 2.019199 0.700772 6 7 0 1.555881 -1.052521 0.249822 7 7 0 -1.849186 2.725841 -0.421470 8 7 0 -3.659189 3.572171 0.623335 9 7 0 8.633517 0.989637 -1.670686 10 6 0 -1.514226 -0.222240 -0.134400 11 6 0 -0.878656 -1.580647 0.289023 12 6 0 -1.367566 0.817619 1.004276 13 6 0 -2.998775 -0.433039 -0.467699 14 6 0 -0.818994 -2.561778 -0.886255 15 6 0 0.489609 -1.408106 0.897905 16 6 0 -3.943029 -0.806603 0.487180 17 6 0 -3.470917 -0.247084 -1.766971 18 6 0 2.659177 -0.984087 1.074753 19 6 0 -5.286092 -0.989009 0.207891 20 6 0 -4.810047 -0.419452 -2.100334 21 6 0 -3.204262 2.529790 1.300464 22 6 0 2.417782 -1.300064 2.383194 23 6 0 -5.695326 -0.787514 -1.100858 24 6 0 3.954258 -0.573951 0.498319 25 6 0 -2.799547 3.644632 -0.422033 26 6 0 5.152433 -0.726699 1.207237 27 6 0 3.990777 -0.016989 -0.785920 28 6 0 6.357919 -0.324178 0.655471 29 6 0 5.190854 0.387035 -1.349278 30 6 0 6.380039 0.235797 -0.627378 31 6 0 7.626278 0.652415 -1.204473 32 1 0 -1.530048 -1.997420 1.061957 33 1 0 -0.313471 1.081803 1.108067 34 1 0 -1.735786 0.429453 1.952773 35 1 0 -0.160515 -2.178895 -1.666701 36 1 0 -1.815201 -2.714691 -1.308017 37 1 0 -0.436347 -3.526930 -0.546315 38 1 0 -1.012988 1.183529 -1.365885 39 1 0 -2.758179 0.034131 -2.532318 40 1 0 -5.982964 -1.275872 0.984910 41 1 0 -5.163924 -0.272662 -3.113429 42 1 0 -3.613694 2.120698 2.212664 43 1 0 3.102715 -1.306863 3.218045 44 1 0 -2.867083 4.390573 -1.200689 45 1 0 5.152898 -1.174289 2.194796 46 1 0 3.064531 0.097330 -1.336264 47 1 0 7.280887 -0.447244 1.210408 48 1 0 5.210545 0.819927 -2.342966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599728 4.266360 6.292705 0.000000 5 N 5.073783 3.507215 6.083332 2.957226 0.000000 6 N 2.560109 5.326254 8.705821 3.094899 4.811227 7 N 5.960529 4.643856 6.400510 2.824447 1.353472 8 N 7.159362 4.714866 5.975913 4.773099 2.188169 9 N 9.347971 12.814229 15.748445 9.486950 11.059527 10 C 3.851017 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106906 6.372565 2.392343 3.829927 12 C 3.663074 2.940871 6.368566 2.407125 1.449637 13 C 5.014885 2.369897 4.133600 2.419629 2.855129 14 C 3.920843 4.114522 6.398560 2.824128 5.019517 15 C 1.745011 4.151602 7.839121 3.014469 4.311984 16 C 5.234334 1.352219 3.588365 3.734407 3.369822 17 C 6.251444 3.613587 3.610516 2.746005 3.612738 18 C 2.534318 6.247263 9.963068 4.362963 5.656519 19 C 6.542722 2.333202 2.343813 4.864703 4.395336 20 C 7.400212 4.108172 2.353828 4.133955 4.586040 21 C 5.943040 3.577855 5.813127 4.189375 1.340465 22 C 1.715535 6.006722 10.147158 5.111141 5.868202 23 C 7.497855 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622261 11.115918 5.148989 6.607348 25 C 7.097808 5.189509 6.301258 4.032840 2.089274 26 C 4.705541 8.724351 12.422929 6.530721 7.789659 27 C 4.968965 8.021214 11.039780 4.836124 6.610061 28 C 6.079533 9.992599 13.521734 7.446651 8.795546 29 C 6.287213 9.382400 12.256668 6.008144 7.765904 30 C 6.759384 10.288723 13.447103 7.223097 8.785682 31 C 8.190407 11.681618 14.707695 8.451549 10.023972 32 H 2.775223 2.359721 6.080347 3.304500 4.075689 33 H 3.334300 3.904267 7.419157 2.568790 2.075252 34 H 3.346367 2.317428 6.386269 3.352883 2.059637 35 H 4.388044 4.965853 6.944822 2.534694 5.202585 36 H 4.787517 3.923927 5.467586 3.116692 5.151466 37 H 3.827487 4.628435 7.092629 3.850434 5.928582 38 H 5.212849 4.584351 6.350546 0.972470 2.488771 39 H 6.458632 4.491695 4.493296 2.328694 3.847227 40 H 6.949121 2.570430 2.608405 5.836232 5.085654 41 H 8.353041 5.191087 2.597650 4.752838 5.391541 42 H 5.823254 3.153863 5.824998 4.845577 2.128019 43 H 2.452410 6.815836 11.105905 6.150698 6.683698 44 H 8.043798 6.191544 6.756495 4.633565 3.130130 45 H 4.439174 8.714844 12.667202 7.041142 8.082052 46 H 4.898316 7.387775 10.111642 3.882508 5.892216 47 H 6.780116 10.858933 14.518255 8.493409 9.732012 48 H 7.108273 9.845920 12.367102 6.148684 8.027046 6 7 8 9 10 6 N 0.000000 7 N 5.130412 0.000000 8 N 6.980275 2.254773 0.000000 9 N 7.612601 10.698692 12.768815 0.000000 10 C 3.203521 2.980904 4.424091 10.334674 0.000000 11 C 2.491470 4.471304 5.864696 10.046305 1.558366 12 C 3.551502 2.430230 3.603360 10.354066 1.549000 13 C 4.652256 3.361877 4.203357 11.780552 1.536038 14 C 3.034561 5.407054 6.926103 10.128072 2.553835 15 C 1.297454 4.929526 6.487763 8.869615 2.547015 16 C 5.509522 4.205708 4.390075 12.886131 2.574282 17 C 5.475845 3.643990 4.509514 12.167829 2.548439 18 C 1.379295 6.027236 7.802885 6.864820 4.411321 19 C 6.842396 5.099856 4.860429 14.184485 3.864204 20 C 6.815354 4.634452 4.967483 13.524035 3.842684 21 C 6.049443 2.199937 1.323639 12.301740 3.533939 22 C 2.314179 6.502389 7.985321 7.766082 4.791729 23 C 7.380689 5.253382 5.111315 14.449869 4.328415 24 C 2.458250 6.739036 8.670094 5.389328 5.516190 25 C 6.440838 1.321879 1.355371 11.803520 4.085032 26 C 3.736040 7.974672 9.821706 4.831790 6.819004 27 C 2.841445 6.462284 8.566799 4.832301 5.547221 28 C 4.873869 8.821507 10.748256 3.509339 7.912329 29 C 4.224035 7.476162 9.610388 3.509752 6.841435 30 C 5.069689 8.600167 10.652783 2.595174 7.922894 31 C 6.470819 9.731218 11.799476 1.160001 9.244397 32 H 3.327965 4.961008 5.978794 10.940196 2.140744 33 H 2.964186 2.720435 4.198896 9.369021 2.164732 34 H 3.991410 3.305040 3.917086 10.998441 2.197745 35 H 2.808522 5.334664 7.110537 9.347439 2.830013 36 H 4.068644 5.512396 6.830450 11.091856 2.771331 37 H 3.274982 6.411618 7.883656 10.194411 3.500353 38 H 3.769551 1.992454 4.082277 9.653267 1.934936 39 H 5.247117 3.539385 4.825732 11.464124 2.713514 40 H 7.577890 5.922814 5.388338 15.027515 4.725740 41 H 7.554828 5.217773 5.568696 13.929978 4.711417 42 H 6.375466 3.227746 2.152861 12.897824 3.925027 43 H 3.356744 7.350516 8.732745 7.730678 5.807877 44 H 7.161974 2.101102 2.150413 12.002127 4.923946 45 H 4.091000 8.431194 10.131695 5.633759 7.126155 46 H 2.472620 5.647170 7.818117 5.649925 4.744640 47 H 5.836504 9.802537 11.669859 3.492125 8.900177 48 H 4.856457 7.560718 9.749152 3.492492 7.154468 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910929 3.075413 0.000000 15 C 1.507534 2.900736 3.870976 2.495322 0.000000 16 C 3.166827 3.088445 1.393901 3.837520 4.492080 17 C 3.567256 3.638336 1.394849 3.628521 4.912769 18 C 3.672808 4.412003 5.890266 4.293290 2.217677 19 C 4.447708 4.387822 2.448947 4.860630 5.831851 20 C 4.744811 4.797876 2.438521 4.689568 6.168730 21 C 4.829819 2.528380 3.456441 6.032853 5.414219 22 C 3.915454 4.551358 6.182104 4.770528 2.436310 23 C 5.075543 5.073218 2.792477 5.193523 6.529442 24 C 4.941083 5.523973 7.021234 5.352797 3.585983 25 C 5.612394 3.475188 4.082791 6.531280 6.171787 26 C 6.160064 6.703470 8.326695 6.588488 4.722492 27 C 5.226080 5.710798 7.009152 5.442419 4.126579 28 C 7.353980 7.817192 9.424494 7.674103 5.972498 29 C 6.587470 6.981224 8.277665 6.710303 5.511267 30 C 7.538429 7.938905 9.403989 7.727841 6.302862 31 C 8.919137 9.262564 10.705737 9.041843 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184323 2.624643 34 H 2.746495 1.088993 2.863166 4.224695 3.072743 35 H 2.167598 4.191681 3.541375 1.090545 2.755718 36 H 2.171108 4.245503 2.704241 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726276 38 H 3.224505 2.424310 2.713555 3.780873 3.754879 39 H 3.755008 3.880098 2.130443 3.634379 4.939090 40 H 5.160533 5.068034 3.424298 5.641045 6.474508 41 H 5.625924 5.705834 3.422496 5.392474 7.024420 42 H 4.988064 2.864141 3.752872 6.272100 5.569394 43 H 4.950297 5.421956 7.181675 5.813768 3.495943 44 H 6.467500 4.458298 4.880764 7.254566 7.021123 45 H 6.338512 6.921090 8.607445 6.861596 4.845911 46 H 4.583218 5.063638 6.148120 4.728121 3.726670 47 H 8.289252 8.742890 10.415744 8.629909 6.866030 48 H 7.054679 7.380757 8.513489 7.064933 6.144478 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796809 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512652 4.146238 6.839458 4.231983 4.779330 22 C 6.655696 7.280756 1.367527 8.011140 8.550965 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900721 7.769917 1.475711 9.254226 9.142752 25 C 4.684839 4.171936 7.311845 5.296258 4.834830 26 C 9.124270 9.134446 2.510006 10.489534 10.501687 27 C 8.074005 7.529428 2.484058 9.380447 8.907534 28 C 10.313612 10.123249 3.780472 11.671560 11.503347 29 C 9.392826 8.694990 3.763681 10.681043 10.061437 30 C 10.435257 9.928403 4.269682 11.759951 11.305617 31 C 11.783009 11.147791 5.704832 13.092683 12.514537 32 H 2.751526 3.851425 4.310059 3.981732 4.821666 33 H 4.138269 4.472276 3.620172 5.461277 5.724229 34 H 2.923648 4.159913 4.699437 4.202538 5.157460 35 H 4.563968 3.834150 4.110207 5.585827 4.990173 36 H 3.375083 3.006845 5.356551 4.162096 3.855515 37 H 4.556876 4.632062 4.321595 5.525387 5.585754 38 H 3.997451 2.872096 4.913254 5.045404 4.186480 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413920 4.632955 7.091081 4.060334 5.146413 43 H 7.573004 8.317821 2.212377 8.918191 9.575199 44 H 5.569309 4.710962 8.037671 6.064290 5.265055 45 H 9.262129 9.535485 2.740313 10.628012 10.875577 46 H 7.297119 6.558674 2.673346 8.561393 7.928420 47 H 11.252933 11.158232 4.654762 12.618539 12.536047 48 H 9.718191 8.765732 4.630847 10.952557 10.099861 21 22 23 24 25 21 C 0.000000 22 C 6.888212 0.000000 23 C 4.793355 8.844424 0.000000 24 C 7.843536 2.537864 9.783530 0.000000 25 C 2.091330 7.716206 5.337626 8.016070 0.000000 26 C 8.969268 3.031492 11.090757 1.400543 9.219384 27 C 7.912501 3.763493 9.721805 1.400290 7.723237 28 C 9.999823 4.411583 12.189343 2.421708 10.038508 29 C 9.060381 4.946472 10.952177 2.422041 8.678607 30 C 10.041803 5.207868 12.127893 2.794155 9.794240 31 C 11.273856 6.619060 13.399599 4.229327 10.874898 32 H 4.832754 4.221058 4.846770 5.693993 5.970478 33 H 3.238882 3.841741 6.110488 4.618098 3.884569 34 H 2.644494 4.519802 5.146224 5.958091 4.136263 35 H 6.343514 4.880738 5.735002 4.918792 6.513613 36 H 6.019821 5.791748 4.337315 6.413445 6.495760 37 H 6.910558 4.656931 5.955567 5.393399 7.551918 38 H 3.704526 5.656324 5.087193 5.589055 3.184286 39 H 4.595380 7.261743 3.369127 7.389949 4.182192 40 H 4.722692 8.516355 2.161401 9.973858 6.027022 41 H 5.583589 9.420758 2.144272 9.812072 5.308398 42 H 1.080324 6.936093 4.875481 8.214256 3.150689 43 H 7.627252 1.079887 9.814691 2.942651 8.520808 44 H 3.135597 8.553208 5.900975 8.606034 1.080414 45 H 9.184887 2.744480 11.344377 2.162215 9.659771 46 H 7.222670 4.025588 8.807579 2.146609 6.914231 47 H 10.899963 5.074695 13.184834 3.404348 11.001067 48 H 9.327764 5.884766 11.093454 3.405004 8.708072 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803778 6.149493 8.073722 7.527961 8.391101 33 H 5.758179 4.829191 6.832940 6.067853 6.966389 34 H 7.024249 6.363432 8.231586 7.673570 8.518292 35 H 6.212553 4.762651 7.163968 5.943224 7.049098 36 H 7.669846 6.423361 8.738977 7.662063 8.736739 37 H 6.492358 5.654779 7.606836 6.901396 7.786386 38 H 6.948550 5.178347 7.790336 6.254785 7.490023 39 H 8.782991 6.971437 9.664038 8.044330 9.336836 40 H 11.151147 10.207651 12.381907 11.535506 12.558999 41 H 11.193817 9.449404 12.122711 10.524679 11.819563 42 H 9.271652 8.449212 10.384379 9.654692 10.559043 43 H 2.929383 4.299321 4.257794 5.300006 5.282796 44 H 9.813115 8.162652 10.524964 8.998930 10.153823 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280811 3.311163 0.000000 34 H 9.882619 2.593375 1.778221 0.000000 35 H 8.298441 3.058451 4.284260 4.731336 0.000000 36 H 10.024452 2.492502 4.744051 4.530419 1.775871 37 H 9.105274 2.474292 4.898214 4.856639 1.774414 38 H 8.657082 4.034873 2.572958 3.479160 3.481824 39 H 10.487249 4.307473 4.508506 4.617100 3.520602 40 H 13.918446 4.511655 6.141413 4.677971 6.461222 41 H 12.964920 5.797732 6.571340 6.157232 5.546246 42 H 11.839326 4.756533 3.631929 2.540550 6.742434 43 H 6.622693 5.156362 4.672050 5.294033 5.938843 44 H 11.139321 6.907510 4.774856 5.187931 7.120435 45 H 4.583611 6.828076 6.012663 7.077042 6.644753 46 H 4.597285 5.590133 4.284255 5.828474 3.961226 47 H 2.675854 8.947495 7.747434 9.089560 8.163997 48 H 2.675816 8.060182 6.518662 8.176634 6.188583 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980328 4.815873 0.000000 39 H 3.153435 4.692150 2.393193 0.000000 40 H 4.969704 6.178743 6.022918 4.948357 0.000000 41 H 4.520727 6.287314 4.733357 2.493877 4.298097 42 H 6.245860 7.042954 4.521943 5.253620 4.319434 43 H 6.830308 5.623528 6.644808 8.319556 9.356142 44 H 7.183506 8.308041 3.708111 4.556718 6.825991 45 H 7.949650 6.654943 7.500394 9.294677 11.201855 46 H 5.632055 5.100531 4.219819 5.944618 9.440905 47 H 9.706833 8.492717 8.836576 10.724858 13.291622 48 H 7.932575 7.349184 6.310250 8.009612 11.864306 41 42 43 44 45 41 H 0.000000 42 H 6.041412 0.000000 43 H 10.463960 7.607175 0.000000 44 H 5.538936 4.166622 9.360794 0.000000 45 H 11.637311 9.365382 2.295183 10.335236 0.000000 46 H 8.426309 7.828639 4.766020 7.323549 4.294959 47 H 13.175712 11.237915 4.714518 11.497790 2.454782 48 H 10.460257 10.015635 6.315934 8.905188 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8967639902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8546481448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2389 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000003458 -0.000002313 2 9 0.000000389 -0.000002288 -0.000000424 3 9 -0.000000341 0.000002018 0.000000476 4 8 -0.000000274 0.000001707 0.000000617 5 7 0.000000299 -0.000000838 0.000003263 6 7 0.000000138 -0.000000344 -0.000001642 7 7 -0.000000030 0.000000551 0.000004246 8 7 0.000000106 -0.000000766 0.000005679 9 7 -0.000000435 0.000001894 -0.000000553 10 6 -0.000000063 0.000000211 0.000000164 11 6 0.000000039 -0.000000390 -0.000001768 12 6 0.000000214 -0.000001289 0.000001523 13 6 -0.000000121 0.000000661 0.000000226 14 6 -0.000000273 0.000001143 -0.000003089 15 6 0.000000132 -0.000001385 -0.000001844 16 6 0.000000097 -0.000000580 -0.000000027 17 6 -0.000000390 0.000002440 0.000000659 18 6 0.000000273 -0.000001588 -0.000001840 19 6 0.000000085 -0.000000184 0.000000086 20 6 -0.000000496 0.000002925 0.000000683 21 6 0.000000423 -0.000001762 0.000004219 22 6 0.000000519 -0.000003195 -0.000002235 23 6 -0.000000299 0.000001593 0.000000344 24 6 0.000000102 -0.000000777 -0.000001543 25 6 0.000000113 0.000000632 0.000005652 26 6 0.000000167 -0.000001818 -0.000002078 27 6 -0.000000213 0.000000894 -0.000000709 28 6 0.000000158 -0.000001214 -0.000001586 29 6 -0.000000528 0.000001677 -0.000000693 30 6 -0.000000252 0.000000547 -0.000000993 31 6 0.000000158 0.000001513 -0.000000970 32 1 0.000000210 -0.000001381 -0.000002196 33 1 0.000000284 -0.000001530 0.000001613 34 1 0.000000489 -0.000002594 0.000001103 35 1 -0.000000438 0.000002184 -0.000002745 36 1 -0.000000374 0.000001764 -0.000003069 37 1 -0.000000227 0.000000698 -0.000004461 38 1 -0.000000275 0.000001801 0.000001922 39 1 -0.000000580 0.000003448 0.000000818 40 1 0.000000194 -0.000001199 -0.000000192 41 1 -0.000000728 0.000004266 0.000000962 42 1 0.000000581 -0.000002886 0.000003793 43 1 0.000000709 -0.000004404 -0.000002342 44 1 -0.000000137 0.000001661 0.000006627 45 1 0.000000504 -0.000003136 -0.000002694 46 1 -0.000000287 0.000001703 -0.000000444 47 1 0.000000321 -0.000001903 -0.000002211 48 1 -0.000000490 0.000002978 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000001831 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 0.000000070 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.55D-11 DEPred=-1.99D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.06635838D-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= 2.50936212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87491 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 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A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 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-1.02790 D11 1.05851 -0.00000 0.00000 -0.00000 -0.00000 1.05851 D12 3.12159 -0.00000 0.00000 -0.00000 -0.00000 3.12159 D13 1.97349 -0.00000 0.00000 -0.00001 -0.00001 1.97347 D14 -2.22330 -0.00000 0.00000 -0.00001 -0.00001 -2.22331 D15 -0.16022 -0.00000 0.00000 -0.00001 -0.00001 -0.16023 D16 -0.01597 0.00000 0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 -0.00000 0.00000 0.00000 0.00000 3.13219 D18 -3.02905 0.00000 0.00000 0.00001 0.00001 -3.02904 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D21 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D22 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D25 3.13555 0.00000 0.00000 -0.00000 -0.00000 3.13555 D26 0.01435 -0.00000 0.00000 -0.00000 -0.00000 0.01435 D27 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D30 -0.92145 -0.00000 0.00000 -0.00000 -0.00000 -0.92145 D31 1.25030 -0.00000 0.00000 0.00000 0.00000 1.25030 D32 -2.98724 0.00000 0.00000 -0.00000 -0.00000 -2.98724 D33 -2.99227 -0.00000 0.00000 -0.00000 -0.00000 -2.99227 D34 -0.82052 -0.00000 0.00000 -0.00000 -0.00000 -0.82052 D35 1.22513 -0.00000 0.00000 -0.00000 -0.00000 1.22513 D36 1.17458 -0.00000 0.00000 0.00000 0.00000 1.17458 D37 -2.93685 -0.00000 0.00000 0.00000 0.00000 -2.93685 D38 -0.89120 0.00000 0.00000 0.00000 0.00000 -0.89120 D39 1.23003 -0.00000 0.00000 -0.00000 -0.00000 1.23003 D40 -0.85412 -0.00000 0.00000 -0.00000 -0.00000 -0.85413 D41 -2.96133 -0.00000 0.00000 -0.00000 -0.00000 -2.96134 D42 -2.99834 0.00000 0.00000 -0.00000 -0.00000 -2.99835 D43 1.20069 0.00000 0.00000 -0.00000 -0.00000 1.20069 D44 -0.90652 0.00000 0.00000 -0.00000 -0.00000 -0.90652 D45 -0.88812 -0.00000 0.00000 -0.00000 -0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 -0.00000 -0.00000 -2.97227 D47 1.20370 -0.00000 0.00000 -0.00000 -0.00000 1.20370 D48 -3.07179 -0.00000 0.00000 -0.00001 -0.00001 -3.07180 D49 0.06329 -0.00000 0.00000 -0.00001 -0.00001 0.06328 D50 1.14850 -0.00000 0.00000 -0.00001 -0.00001 1.14849 D51 -1.99960 -0.00000 0.00000 -0.00001 -0.00001 -1.99961 D52 -0.97020 -0.00000 0.00000 -0.00001 -0.00001 -0.97021 D53 2.16489 -0.00000 0.00000 -0.00001 -0.00001 2.16488 D54 1.11856 0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98384 0.00000 0.00000 0.00001 0.00001 -0.98383 D56 -3.07149 0.00000 0.00000 0.00001 0.00001 -3.07148 D57 -1.07261 -0.00000 0.00000 0.00001 0.00001 -1.07260 D58 3.10818 -0.00000 0.00000 0.00001 0.00001 3.10819 D59 1.02053 -0.00000 0.00000 0.00001 0.00001 1.02054 D60 -3.12418 0.00000 0.00000 0.00001 0.00001 -3.12417 D61 1.05661 -0.00000 0.00000 0.00001 0.00001 1.05662 D62 -1.03104 0.00000 0.00000 0.00001 0.00001 -1.03103 D63 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 D64 -1.22241 -0.00000 0.00000 0.00001 0.00001 -1.22240 D65 -2.17094 0.00000 0.00000 0.00000 0.00000 -2.17094 D66 0.95990 -0.00000 0.00000 0.00001 0.00001 0.95990 D67 -0.10480 0.00000 0.00000 0.00000 0.00000 -0.10480 D68 3.02604 -0.00000 0.00000 0.00001 0.00001 3.02605 D69 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D70 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13083 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13273 -0.00000 0.00000 0.00000 0.00000 -3.13272 D74 0.01629 -0.00000 0.00000 0.00000 0.00000 0.01629 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 0.00000 0.00000 -0.00001 -0.00001 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92621 0.00000 0.00000 0.00007 0.00007 -2.92614 D90 0.21701 0.00000 0.00000 0.00007 0.00007 0.21708 D91 0.23004 0.00000 0.00000 0.00007 0.00007 0.23011 D92 -2.90994 0.00000 0.00000 0.00007 0.00007 -2.90986 D93 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 0.00000 0.00000 0.00001 0.00001 -3.11922 D105 3.13285 0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01140 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.106482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700852 2.596269 2 9 0 -3.549666 -1.000763 1.766274 3 9 0 -6.991790 -0.957084 -1.399279 4 8 0 -0.814822 0.236761 -1.265390 5 7 0 -2.119580 2.019197 0.700750 6 7 0 1.555880 -1.052528 0.249827 7 7 0 -1.849166 2.725831 -0.421494 8 7 0 -3.659182 3.572164 0.623288 9 7 0 8.633506 0.989665 -1.670680 10 6 0 -1.514223 -0.222251 -0.134402 11 6 0 -0.878657 -1.580656 0.289033 12 6 0 -1.367560 0.817618 1.004265 13 6 0 -2.998774 -0.433046 -0.467697 14 6 0 -0.818999 -2.561799 -0.886235 15 6 0 0.489609 -1.408112 0.897913 16 6 0 -3.943025 -0.806606 0.487186 17 6 0 -3.470919 -0.247085 -1.766966 18 6 0 2.659175 -0.984086 1.074758 19 6 0 -5.286090 -0.989006 0.207901 20 6 0 -4.810051 -0.419445 -2.100324 21 6 0 -3.204258 2.529789 1.300428 22 6 0 2.417782 -1.300054 2.383201 23 6 0 -5.695328 -0.787505 -1.100846 24 6 0 3.954255 -0.573947 0.498323 25 6 0 -2.799529 3.644621 -0.422072 26 6 0 5.152439 -0.726764 1.207210 27 6 0 3.990761 -0.016911 -0.785885 28 6 0 6.357923 -0.324237 0.655444 29 6 0 5.190836 0.387119 -1.349242 30 6 0 6.380032 0.235812 -0.627372 31 6 0 7.626270 0.652437 -1.204467 32 1 0 -1.530049 -1.997419 1.061972 33 1 0 -0.313464 1.081798 1.108056 34 1 0 -1.735783 0.429459 1.952765 35 1 0 -0.160514 -2.178929 -1.666682 36 1 0 -1.815206 -2.714708 -1.307998 37 1 0 -0.436361 -3.526951 -0.546284 38 1 0 -1.012977 1.183508 -1.365896 39 1 0 -2.758182 0.034129 -2.532316 40 1 0 -5.982960 -1.275868 0.984922 41 1 0 -5.163933 -0.272651 -3.113418 42 1 0 -3.613697 2.120704 2.212628 43 1 0 3.102716 -1.306840 3.218051 44 1 0 -2.867059 4.390557 -1.200733 45 1 0 5.152911 -1.174416 2.194741 46 1 0 3.064507 0.097458 -1.336205 47 1 0 7.280900 -0.447357 1.210356 48 1 0 5.210518 0.820068 -2.342905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447633 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599727 4.266360 6.292705 0.000000 5 N 5.073781 3.507227 6.083322 2.957225 0.000000 6 N 2.560109 5.326245 8.705821 3.094895 4.811219 7 N 5.960525 4.643870 6.400509 2.824447 1.353472 8 N 7.159362 4.714877 5.975880 4.773092 2.188169 9 N 9.347969 12.814216 15.748441 9.486940 11.059497 10 C 3.851017 2.891657 5.669536 1.406764 2.467392 11 C 2.834447 3.106896 6.372569 2.392344 3.829927 12 C 3.663072 2.940876 6.368560 2.407125 1.449637 13 C 5.014884 2.369897 4.133599 2.419628 2.855127 14 C 3.920843 4.114509 6.398568 2.824131 5.019518 15 C 1.745011 4.151593 7.839123 3.014470 4.311981 16 C 5.234331 1.352218 3.588364 3.734407 3.369826 17 C 6.251448 3.613587 3.610516 2.746004 3.612724 18 C 2.534318 6.247254 9.963068 4.362959 5.656508 19 C 6.542720 2.333202 2.343813 4.864703 4.395336 20 C 7.400216 4.108172 2.353828 4.133955 4.586025 21 C 5.943041 3.577865 5.813098 4.189369 1.340465 22 C 1.715536 6.006714 10.147159 5.111139 5.868195 23 C 7.497856 3.587439 1.341132 4.989543 4.889714 24 C 3.981575 7.622250 11.115916 5.148982 6.607332 25 C 7.097805 5.189523 6.301245 4.032836 2.089274 26 C 4.705542 8.724349 12.422928 6.530722 7.789676 27 C 4.968961 8.021192 11.039775 4.836104 6.609999 28 C 6.079533 9.992595 13.521732 7.446650 8.795555 29 C 6.287209 9.382379 12.256662 6.008125 7.765843 30 C 6.759382 10.288710 13.447099 7.223087 8.785657 31 C 8.190405 11.681605 14.707692 8.451539 10.023944 32 H 2.775223 2.359707 6.080351 3.304500 4.075688 33 H 3.334295 3.904268 7.419152 2.568793 2.075252 34 H 3.346367 2.317431 6.386260 3.352883 2.059637 35 H 4.388040 4.965844 6.944836 2.534701 5.202589 36 H 4.787519 3.923915 5.467596 3.116689 5.151463 37 H 3.827488 4.628414 7.092635 3.850438 5.928581 38 H 5.212845 4.584355 6.350548 0.972470 2.488769 39 H 6.458636 4.491694 4.493297 2.328693 3.847209 40 H 6.949118 2.570431 2.608404 5.836232 5.085658 41 H 8.353046 5.191088 2.597650 4.752838 5.391523 42 H 5.823258 3.153869 5.824961 4.845571 2.128019 43 H 2.452412 6.815829 11.105905 6.150695 6.683689 44 H 8.043794 6.191559 6.756485 4.633561 3.130130 45 H 4.439176 8.714848 12.667201 7.041147 8.082096 46 H 4.898309 7.387743 10.111634 3.882474 5.892115 47 H 6.780118 10.858935 14.518254 8.493412 9.732040 48 H 7.108268 9.845893 12.367095 6.148659 8.026960 6 7 8 9 10 6 N 0.000000 7 N 5.130401 0.000000 8 N 6.980266 2.254774 0.000000 9 N 7.612601 10.698652 12.768781 0.000000 10 C 3.203517 2.980906 4.424085 10.334664 0.000000 11 C 2.491470 4.471305 5.864690 10.046306 1.558366 12 C 3.551496 2.430229 3.603359 10.354046 1.549000 13 C 4.652254 3.361880 4.203343 11.780544 1.536038 14 C 3.034566 5.407057 6.926096 10.128085 2.553835 15 C 1.297455 4.929523 6.487760 8.869615 2.547015 16 C 5.509517 4.205718 4.390070 12.886121 2.574282 17 C 5.475847 3.643983 4.509481 12.167824 2.548439 18 C 1.379295 6.027221 7.802876 6.864820 4.411316 19 C 6.842393 5.099863 4.860416 14.184476 3.864204 20 C 6.815356 4.634444 4.967444 13.524031 3.842684 21 C 6.049435 2.199937 1.323639 12.301712 3.533933 22 C 2.314179 6.502377 7.985317 7.766079 4.791726 23 C 7.380689 5.253381 5.111286 14.449863 4.328414 24 C 2.458250 6.739013 8.670079 5.389328 5.516183 25 C 6.440826 1.321879 1.355371 11.803479 4.085030 26 C 3.736033 7.974683 9.821731 4.831791 6.819005 27 C 2.841452 6.462211 8.566730 4.832301 5.547201 28 C 4.873864 8.821510 10.748273 3.509340 7.912328 29 C 4.224040 7.476090 9.610318 3.509752 6.841416 30 C 5.069689 8.600133 10.652756 2.595175 7.922884 31 C 6.470820 9.731182 11.799445 1.160001 9.244388 32 H 3.327965 4.961008 5.978788 10.940197 2.140744 33 H 2.964177 2.720433 4.198899 9.368999 2.164733 34 H 3.991406 3.305039 3.917086 10.998424 2.197745 35 H 2.808522 5.334671 7.110535 9.347449 2.830017 36 H 4.068646 5.512397 6.830437 11.091866 2.771329 37 H 3.274994 6.411621 7.883648 10.194439 3.500354 38 H 3.769542 1.992453 4.082270 9.653244 1.934937 39 H 5.247121 3.539370 4.825694 11.464119 2.713513 40 H 7.577886 5.922825 5.388333 15.027506 4.725739 41 H 7.554833 5.217760 5.568648 13.929977 4.711417 42 H 6.375462 3.227747 2.152860 12.897803 3.925020 43 H 3.356744 7.350501 8.732739 7.730671 5.807874 44 H 7.161961 2.101102 2.150413 12.002080 4.923944 45 H 4.090987 8.431233 10.131755 5.633761 7.126162 46 H 2.472635 5.647054 7.818003 5.649926 4.744608 47 H 5.836498 9.802559 11.669901 3.492126 8.900181 48 H 4.856466 7.560615 9.749047 3.492491 7.154443 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528179 0.000000 14 C 1.532142 3.910930 3.075416 0.000000 15 C 1.507534 2.900735 3.870976 2.495323 0.000000 16 C 3.166823 3.088446 1.393901 3.837516 4.492077 17 C 3.567263 3.638328 1.394848 3.628535 4.912774 18 C 3.672807 4.411995 5.890263 4.293293 2.217676 19 C 4.447707 4.387820 2.448947 4.860629 5.831849 20 C 4.744818 4.797869 2.438520 4.689583 6.168735 21 C 4.829814 2.528380 3.456427 6.032846 5.414216 22 C 3.915454 4.551352 6.182103 4.770531 2.436310 23 C 5.075546 5.073213 2.792476 5.193531 6.529444 24 C 4.941083 5.523961 7.021228 5.352804 3.585983 25 C 5.612392 3.475187 4.082787 6.531279 6.171783 26 C 6.160057 6.703484 8.326695 6.588470 4.722487 27 C 5.226087 5.710752 7.009138 5.442455 4.126583 28 C 7.353974 7.817199 9.424493 7.674091 5.972494 29 C 6.587475 6.981181 8.277651 6.710336 5.511270 30 C 7.538430 7.938887 9.403981 7.727851 6.302862 31 C 8.919138 9.262546 10.705730 9.041855 7.719960 32 H 1.093361 2.820312 2.635204 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184324 2.624640 34 H 2.746494 1.088993 2.863162 4.224694 3.072743 35 H 2.167598 4.191684 3.541382 1.090545 2.755716 36 H 2.171108 4.245501 2.704241 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726281 38 H 3.224505 2.424308 2.713558 3.780877 3.754876 39 H 3.755017 3.880089 2.130443 3.634399 4.939097 40 H 5.160530 5.068034 3.424298 5.641041 6.474505 41 H 5.625934 5.705825 3.422496 5.392494 7.024427 42 H 4.988058 2.864141 3.752854 6.272091 5.569393 43 H 4.950298 5.421950 7.181673 5.813771 3.495944 44 H 6.467498 4.458297 4.880762 7.254565 7.021118 45 H 6.338498 6.921125 8.607448 6.861556 4.845901 46 H 4.583231 5.063561 6.148098 4.728186 3.726678 47 H 8.289244 8.742911 10.415746 8.629886 6.866025 48 H 7.054689 7.380696 8.513470 7.064984 6.144484 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796809 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512645 4.146209 6.839451 4.231969 4.779296 22 C 6.655692 7.280757 1.367527 8.011137 8.550967 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900714 7.769915 1.475711 9.254220 9.142751 25 C 4.684844 4.171916 7.311831 5.296259 4.834808 26 C 9.124269 9.134447 2.510005 10.489532 10.501687 27 C 8.073989 7.529421 2.484057 9.380435 8.907530 28 C 10.313609 10.123249 3.780471 11.671558 11.503346 29 C 9.392810 8.694982 3.763680 10.681030 10.061432 30 C 10.435247 9.928399 4.269681 11.759943 11.305614 31 C 11.783000 11.147787 5.704831 13.092675 12.514534 32 H 2.751521 3.851433 4.310058 3.981731 4.821673 33 H 4.138269 4.472271 3.620161 5.461275 5.724223 34 H 2.923645 4.159905 4.699432 4.202532 5.157450 35 H 4.563968 3.834170 4.110205 5.585831 4.990193 36 H 3.375079 3.006859 5.356553 4.162095 3.855530 37 H 4.556866 4.632076 4.321606 5.525381 5.585768 38 H 3.997455 2.872095 4.913243 5.045408 4.186480 39 H 3.350832 1.082975 6.587526 3.865994 2.145347 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413906 4.632924 7.091078 4.060311 5.146375 43 H 7.573000 8.317821 2.212376 8.918189 9.575201 44 H 5.569316 4.710944 8.037655 6.064294 5.265036 45 H 9.262131 9.535486 2.740311 10.628012 10.875577 46 H 7.297095 6.558663 2.673345 8.561375 7.928413 47 H 11.252935 11.158233 4.654762 12.618539 12.536047 48 H 9.718171 8.765722 4.630847 10.952541 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888209 0.000000 23 C 4.793328 8.844424 0.000000 24 C 7.843523 2.537862 9.783527 0.000000 25 C 2.091330 7.716197 5.337615 8.016049 0.000000 26 C 8.969293 3.031496 11.090756 1.400543 9.219401 27 C 7.912439 3.763485 9.721797 1.400290 7.723162 28 C 9.999839 4.411584 12.189341 2.421707 10.038516 29 C 9.060320 4.946465 10.952169 2.422040 8.678531 30 C 10.041781 5.207865 12.127888 2.794154 9.794206 31 C 11.273832 6.619058 13.399595 4.229327 10.874861 32 H 4.832748 4.221058 4.846774 5.693993 5.970476 33 H 3.238885 3.841733 6.110483 4.618083 3.884569 34 H 2.644494 4.519800 5.146216 5.958083 4.136263 35 H 6.343512 4.880736 5.735015 4.918794 6.513616 36 H 6.019810 5.791751 4.337323 6.413449 6.495755 37 H 6.910550 4.656939 5.955572 5.393416 7.551916 38 H 3.704520 5.656316 5.087195 5.589039 3.184282 39 H 4.595349 7.261746 3.369127 7.389948 4.182163 40 H 4.722685 8.516351 2.161401 9.973851 6.027029 41 H 5.583550 9.420762 2.144272 9.812073 5.308367 42 H 1.080324 6.936095 4.875446 8.214249 3.150688 43 H 7.627249 1.079887 9.814691 2.942647 8.520796 44 H 3.135597 8.553197 5.900967 8.606010 1.080414 45 H 9.184944 2.744491 11.344376 2.162215 9.659820 46 H 7.222568 4.025577 8.807568 2.146609 6.914110 47 H 10.900003 5.074699 13.184834 3.404348 11.001098 48 H 9.327673 5.884758 11.093444 3.405004 8.707960 26 27 28 29 30 26 C 0.000000 27 C 2.413672 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803771 6.149499 8.073717 7.527966 8.391101 33 H 5.758196 4.829134 6.832949 6.067801 6.966369 34 H 7.024266 6.363392 8.231597 7.673532 8.518278 35 H 6.212528 4.762690 7.163950 5.943258 7.049105 36 H 7.669828 6.423392 8.738964 7.662092 8.736747 37 H 6.492340 5.654839 7.606828 6.901452 7.786410 38 H 6.948552 5.178303 7.790333 6.254743 7.490002 39 H 8.782991 6.971432 9.664037 8.044325 9.336833 40 H 11.151145 10.207637 12.381904 11.535492 12.558990 41 H 11.193818 9.449404 12.122712 10.524678 11.819563 42 H 9.271682 8.449158 10.384400 9.654639 10.559027 43 H 2.929392 4.299308 4.257797 5.299992 5.282789 44 H 9.813129 8.162572 10.524969 8.998847 10.153785 45 H 1.084256 3.402137 2.131735 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408264 2.157667 48 H 3.872903 2.147709 3.408236 1.084066 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280790 3.311159 0.000000 34 H 9.882604 2.593372 1.778221 0.000000 35 H 8.298450 3.058451 4.284262 4.731338 0.000000 36 H 10.024462 2.492504 4.744050 4.530417 1.775871 37 H 9.105301 2.474290 4.898215 4.856637 1.774414 38 H 8.657060 4.034873 2.572956 3.479159 3.481831 39 H 10.487246 4.307482 4.508499 4.617091 3.520629 40 H 13.918438 4.511651 6.141412 4.677967 6.461223 41 H 12.964920 5.797742 6.571333 6.157221 5.546272 42 H 11.839307 4.756526 3.631934 2.540551 6.742430 43 H 6.622686 5.156364 4.672039 5.294030 5.938840 44 H 11.139278 6.907508 4.774856 5.187931 7.120438 45 H 4.583613 6.828063 6.012706 7.077080 6.644706 46 H 4.597286 5.590144 4.284160 5.828407 3.961302 47 H 2.675854 8.947487 7.747460 9.089585 8.163966 48 H 2.675817 8.060191 6.518590 8.176580 6.188639 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980328 4.815877 0.000000 39 H 3.153453 4.692171 2.393187 0.000000 40 H 4.969700 6.178732 6.022923 4.948358 0.000000 41 H 4.520747 6.287335 4.733356 2.493878 4.298097 42 H 6.245846 7.042945 4.521937 5.253588 4.319418 43 H 6.830312 5.623538 6.644798 8.319558 9.356139 44 H 7.183502 8.308040 3.708108 4.556691 6.826001 45 H 7.949612 6.654893 7.500407 9.294678 11.201856 46 H 5.632111 5.100627 4.219746 5.944611 9.440885 47 H 9.706808 8.492691 8.836583 10.724859 13.291623 48 H 7.932621 7.349263 6.310193 8.009605 11.864289 41 42 43 44 45 41 H 0.000000 42 H 6.041369 0.000000 43 H 10.463963 7.607177 0.000000 44 H 5.538907 4.166621 9.360780 0.000000 45 H 11.637310 9.365444 2.295212 10.335283 0.000000 46 H 8.426309 7.828547 4.766001 7.323423 4.294959 47 H 13.175712 11.237960 4.714528 11.497819 2.454784 48 H 10.460256 10.015554 6.315917 8.905066 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833805 0.0627141 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981422815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560263757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1513 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3340 2932. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 -0.000003758 -0.000002114 2 9 0.000000431 -0.000002326 -0.000000307 3 9 -0.000000331 0.000002026 0.000000458 4 8 -0.000000192 0.000001630 0.000000661 5 7 0.000000242 -0.000000946 0.000003288 6 7 -0.000000283 -0.000000449 -0.000001819 7 7 -0.000000142 0.000000659 0.000004392 8 7 0.000000371 -0.000000468 0.000005944 9 7 -0.000000141 0.000001970 -0.000000623 10 6 -0.000000028 0.000000321 0.000000060 11 6 0.000000026 -0.000000592 -0.000001887 12 6 0.000000318 -0.000001380 0.000001725 13 6 -0.000000052 0.000000614 0.000000629 14 6 -0.000000287 0.000001356 -0.000002925 15 6 0.000000314 -0.000000880 -0.000002123 16 6 0.000000072 -0.000000513 -0.000000365 17 6 -0.000000490 0.000002326 0.000000436 18 6 0.000000315 -0.000001625 -0.000001736 19 6 -0.000000045 -0.000000152 -0.000000008 20 6 -0.000000416 0.000002928 0.000000637 21 6 0.000000334 -0.000001731 0.000004250 22 6 0.000000377 -0.000003220 -0.000002128 23 6 -0.000000318 0.000001565 0.000000552 24 6 0.000000064 -0.000000808 -0.000001594 25 6 -0.000000029 0.000000549 0.000005162 26 6 0.000000299 -0.000001794 -0.000001918 27 6 -0.000000136 0.000000798 -0.000000830 28 6 0.000000357 -0.000000874 -0.000002102 29 6 -0.000000036 0.000001673 -0.000000630 30 6 -0.000000088 0.000000542 -0.000000908 31 6 -0.000000782 0.000001263 -0.000000634 32 1 0.000000116 -0.000001432 -0.000002213 33 1 0.000000278 -0.000001469 0.000001627 34 1 0.000000522 -0.000002574 0.000001105 35 1 -0.000000438 0.000002197 -0.000002801 36 1 -0.000000363 0.000001765 -0.000003062 37 1 -0.000000197 0.000000720 -0.000004475 38 1 -0.000000288 0.000001723 0.000001965 39 1 -0.000000644 0.000003380 0.000000775 40 1 0.000000214 -0.000001138 -0.000000184 41 1 -0.000000694 0.000004242 0.000000953 42 1 0.000000655 -0.000002948 0.000003724 43 1 0.000000702 -0.000004441 -0.000002326 44 1 -0.000000169 0.000001662 0.000006639 45 1 0.000000477 -0.000003043 -0.000002659 46 1 -0.000000335 0.000001614 -0.000000506 47 1 0.000000202 -0.000001809 -0.000002157 48 1 -0.000000529 0.000002847 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000091 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 3.50D-11 DEPred=-4.11D-11 R=-8.53D-01 Trust test=-8.53D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.58675885D-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: 0.42418 0.57582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19208 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87491 -0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 -0.00000 0.00000 1.85602 A18 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90052 -0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 -0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 -0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 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D115 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00168 0.00000 0.00000 -0.00000 -0.00000 -0.00168 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.679653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763387 -1.700857 2.596264 2 9 0 -3.549672 -1.000760 1.766271 3 9 0 -6.991786 -0.957101 -1.399293 4 8 0 -0.814823 0.236777 -1.265384 5 7 0 -2.119589 2.019200 0.700763 6 7 0 1.555880 -1.052520 0.249825 7 7 0 -1.849181 2.725839 -0.421479 8 7 0 -3.659189 3.572170 0.623316 9 7 0 8.633515 0.989641 -1.670686 10 6 0 -1.514225 -0.222242 -0.134400 11 6 0 -0.878656 -1.580648 0.289029 12 6 0 -1.367566 0.817621 1.004273 13 6 0 -2.998775 -0.433042 -0.467698 14 6 0 -0.818996 -2.561784 -0.886245 15 6 0 0.489609 -1.408105 0.897910 16 6 0 -3.943028 -0.806605 0.487181 17 6 0 -3.470917 -0.247086 -1.766969 18 6 0 2.659177 -0.984085 1.074755 19 6 0 -5.286091 -0.989012 0.207893 20 6 0 -4.810047 -0.419453 -2.100331 21 6 0 -3.204263 2.529792 1.300450 22 6 0 2.417783 -1.300059 2.383197 23 6 0 -5.695326 -0.787515 -1.100855 24 6 0 3.954257 -0.573949 0.498321 25 6 0 -2.799542 3.644630 -0.422049 26 6 0 5.152437 -0.726729 1.207224 27 6 0 3.990771 -0.016953 -0.785904 28 6 0 6.357922 -0.324208 0.655457 29 6 0 5.190847 0.387072 -1.349263 30 6 0 6.380038 0.235800 -0.627377 31 6 0 7.626276 0.652419 -1.204473 32 1 0 -1.530048 -1.997417 1.061965 33 1 0 -0.313470 1.081804 1.108065 34 1 0 -1.735787 0.429458 1.952771 35 1 0 -0.160516 -2.178905 -1.666692 36 1 0 -1.815202 -2.714698 -1.308006 37 1 0 -0.436350 -3.526935 -0.546301 38 1 0 -1.012985 1.183523 -1.365888 39 1 0 -2.758180 0.034131 -2.532317 40 1 0 -5.982962 -1.275876 0.984912 41 1 0 -5.163925 -0.272662 -3.113427 42 1 0 -3.613698 2.120702 2.212650 43 1 0 3.102716 -1.306854 3.218048 44 1 0 -2.867076 4.390569 -1.200706 45 1 0 5.152905 -1.174348 2.194770 46 1 0 3.064521 0.097390 -1.336237 47 1 0 7.280895 -0.447300 1.210382 48 1 0 5.210534 0.819990 -2.342939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599728 4.266360 6.292706 0.000000 5 N 5.073785 3.507221 6.083331 2.957226 0.000000 6 N 2.560109 5.326251 8.705820 3.094896 4.811225 7 N 5.960530 4.643862 6.400513 2.824447 1.353472 8 N 7.159365 4.714873 5.975906 4.773097 2.188169 9 N 9.347971 12.814227 15.748444 9.486947 11.059521 10 C 3.851018 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106902 6.372566 2.392343 3.829927 12 C 3.663076 2.940873 6.368565 2.407125 1.449637 13 C 5.014886 2.369897 4.133600 2.419629 2.855128 14 C 3.920842 4.114515 6.398560 2.824129 5.019517 15 C 1.745011 4.151599 7.839121 3.014469 4.311984 16 C 5.234334 1.352219 3.588365 3.734407 3.369825 17 C 6.251446 3.613587 3.610516 2.746005 3.612733 18 C 2.534318 6.247261 9.963068 4.362961 5.656517 19 C 6.542723 2.333202 2.343813 4.864703 4.395338 20 C 7.400214 4.108172 2.353828 4.133955 4.586036 21 C 5.943044 3.577861 5.813120 4.189373 1.340465 22 C 1.715536 6.006720 10.147159 5.111140 5.868203 23 C 7.497856 3.587439 1.341132 4.989544 4.889721 24 C 3.981575 7.622258 11.115917 5.148987 6.607346 25 C 7.097810 5.189517 6.301257 4.032839 2.089274 26 C 4.705541 8.724352 12.422929 6.530722 7.789672 27 C 4.968964 8.021206 11.039778 4.836116 6.610038 28 C 6.079533 9.992600 13.521733 7.446652 8.795556 29 C 6.287212 9.382393 12.256666 6.008136 7.765882 30 C 6.759383 10.288720 13.447102 7.223094 8.785677 31 C 8.190406 11.681615 14.707694 8.451546 10.023966 32 H 2.775223 2.359715 6.080348 3.304500 4.075689 33 H 3.334301 3.904268 7.419156 2.568791 2.075252 34 H 3.346370 2.317430 6.386267 3.352883 2.059638 35 H 4.388043 4.965847 6.944822 2.534696 5.202586 36 H 4.787517 3.923920 5.467586 3.116693 5.151465 37 H 3.827485 4.628426 7.092629 3.850435 5.928581 38 H 5.212848 4.584353 6.350548 0.972470 2.488770 39 H 6.458634 4.491695 4.493296 2.328694 3.847221 40 H 6.949121 2.570430 2.608405 5.836232 5.085658 41 H 8.353043 5.191087 2.597650 4.752839 5.391536 42 H 5.823259 3.153867 5.824988 4.845575 2.128019 43 H 2.452410 6.815836 11.105906 6.150697 6.683699 44 H 8.043799 6.191552 6.756497 4.633564 3.130130 45 H 4.439175 8.714848 12.667202 7.041145 8.082077 46 H 4.898313 7.387762 10.111639 3.882494 5.892174 47 H 6.780117 10.858936 14.518255 8.493411 9.732031 48 H 7.108271 9.845910 12.367099 6.148674 8.027013 6 7 8 9 10 6 N 0.000000 7 N 5.130408 0.000000 8 N 6.980272 2.254773 0.000000 9 N 7.612601 10.698682 12.768808 0.000000 10 C 3.203520 2.980905 4.424090 10.334672 0.000000 11 C 2.491470 4.471305 5.864695 10.046306 1.558366 12 C 3.551501 2.430230 3.603360 10.354063 1.549000 13 C 4.652255 3.361879 4.203354 11.780550 1.536038 14 C 3.034563 5.407055 6.926101 10.128076 2.553835 15 C 1.297455 4.929525 6.487763 8.869615 2.547015 16 C 5.509520 4.205713 4.390077 12.886129 2.574282 17 C 5.475845 3.643989 4.509504 12.167828 2.548439 18 C 1.379295 6.027233 7.802884 6.864820 4.411320 19 C 6.842395 5.099861 4.860429 14.184483 3.864204 20 C 6.815354 4.634451 4.967473 13.524034 3.842684 21 C 6.049441 2.199937 1.323639 12.301736 3.533937 22 C 2.314179 6.502387 7.985323 7.766081 4.791729 23 C 7.380688 5.253384 5.111309 14.449867 4.328415 24 C 2.458250 6.739030 8.670092 5.389328 5.516188 25 C 6.440834 1.321879 1.355371 11.803510 4.085031 26 C 3.736037 7.974682 9.821723 4.831790 6.819006 27 C 2.841448 6.462256 8.566773 4.832302 5.547214 28 C 4.873867 8.821515 10.748270 3.509339 7.912331 29 C 4.224037 7.476136 9.610362 3.509752 6.841429 30 C 5.069689 8.600158 10.652777 2.595174 7.922892 31 C 6.470819 9.731209 11.799469 1.160001 9.244395 32 H 3.327965 4.961008 5.978792 10.940196 2.140744 33 H 2.964184 2.720434 4.198897 9.369018 2.164732 34 H 3.991410 3.305040 3.917086 10.998439 2.197745 35 H 2.808523 5.334666 7.110536 9.347442 2.830014 36 H 4.068645 5.512397 6.830447 11.091860 2.771331 37 H 3.274985 6.411619 7.883654 10.194417 3.500353 38 H 3.769547 1.992454 4.082275 9.653261 1.934936 39 H 5.247118 3.539380 4.825719 11.464122 2.713514 40 H 7.577888 5.922820 5.388341 15.027513 4.725739 41 H 7.554828 5.217770 5.568682 13.929977 4.711417 42 H 6.375466 3.227746 2.152861 12.897822 3.925025 43 H 3.356744 7.350514 8.732747 7.730675 5.807877 44 H 7.161969 2.101102 2.150413 12.002115 4.923945 45 H 4.090994 8.431217 10.131727 5.633760 7.126160 46 H 2.472626 5.647122 7.818070 5.649926 4.744627 47 H 5.836501 9.802554 11.669885 3.492125 8.900181 48 H 4.856461 7.560678 9.749110 3.492492 7.154459 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910930 3.075413 0.000000 15 C 1.507534 2.900736 3.870976 2.495322 0.000000 16 C 3.166825 3.088446 1.393901 3.837516 4.492079 17 C 3.567258 3.638333 1.394849 3.628525 4.912771 18 C 3.672808 4.412003 5.890265 4.293290 2.217677 19 C 4.447707 4.387822 2.448947 4.860627 5.831850 20 C 4.744813 4.797874 2.438521 4.689572 6.168731 21 C 4.829817 2.528380 3.456437 6.032850 5.414219 22 C 3.915454 4.551359 6.182105 4.770528 2.436310 23 C 5.075543 5.073217 2.792477 5.193523 6.529442 24 C 4.941083 5.523972 7.021232 5.352799 3.585983 25 C 5.612393 3.475187 4.082791 6.531280 6.171786 26 C 6.160061 6.703480 8.326696 6.588478 4.722490 27 C 5.226083 5.710782 7.009147 5.442434 4.126580 28 C 7.353977 7.817200 9.424495 7.674096 5.972496 29 C 6.587472 6.981210 8.277660 6.710316 5.511269 30 C 7.538429 7.938902 9.403987 7.727844 6.302862 31 C 8.919137 9.262562 10.705735 9.041846 7.719960 32 H 1.093361 2.820314 2.635204 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184324 2.624643 34 H 2.746495 1.088993 2.863165 4.224695 3.072744 35 H 2.167598 4.191682 3.541375 1.090545 2.755718 36 H 2.171108 4.245502 2.704240 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726277 38 H 3.224505 2.424309 2.713556 3.780875 3.754877 39 H 3.755011 3.880095 2.130443 3.634386 4.939093 40 H 5.160531 5.068035 3.424298 5.641041 6.474506 41 H 5.625927 5.705831 3.422496 5.392479 7.024422 42 H 4.988062 2.864141 3.752866 6.272096 5.569394 43 H 4.950297 5.421957 7.181676 5.813768 3.495943 44 H 6.467499 4.458298 4.880764 7.254566 7.021121 45 H 6.338506 6.921110 8.607447 6.861576 4.845907 46 H 4.583224 5.063607 6.148111 4.728150 3.726673 47 H 8.289249 8.742905 10.415746 8.629896 6.866028 48 H 7.054683 7.380734 8.513482 7.064955 6.144480 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796809 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512652 4.146229 6.839458 4.231981 4.779320 22 C 6.655696 7.280757 1.367527 8.011140 8.550966 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900720 7.769916 1.475711 9.254224 9.142751 25 C 4.684843 4.171931 7.311842 5.296262 4.834824 26 C 9.124271 9.134447 2.510006 10.489534 10.501687 27 C 8.073999 7.529425 2.484057 9.380443 8.907532 28 C 10.313612 10.123250 3.780472 11.671561 11.503347 29 C 9.392820 8.694987 3.763680 10.681038 10.061435 30 C 10.435254 9.928402 4.269681 11.759949 11.305616 31 C 11.783007 11.147789 5.704832 13.092681 12.514536 32 H 2.751523 3.851428 4.310059 3.981731 4.821668 33 H 4.138270 4.472274 3.620171 5.461277 5.724227 34 H 2.923648 4.159910 4.699438 4.202537 5.157457 35 H 4.563965 3.834154 4.110207 5.585824 4.990176 36 H 3.375079 3.006850 5.356551 4.162092 3.855519 37 H 4.556871 4.632067 4.321596 5.525383 5.585758 38 H 3.997453 2.872096 4.913251 5.045407 4.186481 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413917 4.632944 7.091083 4.060329 5.146401 43 H 7.573004 8.317822 2.212376 8.918192 9.575200 44 H 5.569314 4.710957 8.037667 6.064295 5.265051 45 H 9.262132 9.535486 2.740313 10.628013 10.875577 46 H 7.297109 6.558669 2.673345 8.561386 7.928416 47 H 11.252936 11.158233 4.654762 12.618541 12.536047 48 H 9.718184 8.765728 4.630847 10.952551 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888214 0.000000 23 C 4.793348 8.844425 0.000000 24 C 7.843535 2.537863 9.783529 0.000000 25 C 2.091330 7.716206 5.337626 8.016065 0.000000 26 C 8.969284 3.031494 11.090757 1.400543 9.219397 27 C 7.912478 3.763489 9.721802 1.400290 7.723208 28 C 9.999836 4.411584 12.189343 2.421708 10.038519 29 C 9.060359 4.946469 10.952174 2.422041 8.678579 30 C 10.041799 5.207867 12.127892 2.794154 9.794231 31 C 11.273852 6.619059 13.399598 4.229327 10.874889 32 H 4.832752 4.221058 4.846771 5.693993 5.970478 33 H 3.238883 3.841741 6.110487 4.618096 3.884569 34 H 2.644494 4.519805 5.146222 5.958092 4.136263 35 H 6.343513 4.880738 5.735003 4.918793 6.513614 36 H 6.019818 5.791748 4.337315 6.413446 6.495760 37 H 6.910555 4.656931 5.955567 5.393403 7.551918 38 H 3.704524 5.656322 5.087195 5.589050 3.184285 39 H 4.595369 7.261744 3.369127 7.389949 4.182182 40 H 4.722694 8.516355 2.161401 9.973856 6.027028 41 H 5.583576 9.420760 2.144272 9.812072 5.308389 42 H 1.080324 6.936098 4.875471 8.214257 3.150689 43 H 7.627255 1.079887 9.814692 2.942649 8.520807 44 H 3.135597 8.553206 5.900976 8.606028 1.080414 45 H 9.184918 2.744485 11.344377 2.162215 9.659798 46 H 7.222627 4.025583 8.807575 2.146609 6.914180 47 H 10.899988 5.074697 13.184835 3.404348 11.001088 48 H 9.327729 5.884762 11.093450 3.405004 8.708027 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803775 6.149496 8.073720 7.527963 8.391101 33 H 5.758192 4.829170 6.832950 6.067835 6.966386 34 H 7.024261 6.363418 8.231596 7.673557 8.518290 35 H 6.212542 4.762669 7.163960 5.943239 7.049101 36 H 7.669837 6.423375 8.738970 7.662076 8.736741 37 H 6.492345 5.654802 7.606827 6.901416 7.786391 38 H 6.948553 5.178330 7.790338 6.254769 7.490017 39 H 8.782991 6.971435 9.664038 8.044328 9.336835 40 H 11.151148 10.207645 12.381908 11.535501 12.558997 41 H 11.193817 9.449403 12.122711 10.524677 11.819562 42 H 9.271670 8.449192 10.384395 9.654673 10.559042 43 H 2.929387 4.299315 4.257796 5.300000 5.282793 44 H 9.813127 8.162621 10.524973 8.998899 10.153813 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280808 3.311161 0.000000 34 H 9.882617 2.593373 1.778221 0.000000 35 H 8.298444 3.058451 4.284262 4.731337 0.000000 36 H 10.024456 2.492502 4.744051 4.530418 1.775871 37 H 9.105280 2.474291 4.898214 4.856639 1.774414 38 H 8.657076 4.034873 2.572957 3.479160 3.481826 39 H 10.487248 4.307477 4.508503 4.617097 3.520610 40 H 13.918444 4.511652 6.141413 4.677970 6.461219 41 H 12.964919 5.797735 6.571338 6.157228 5.546252 42 H 11.839324 4.756530 3.631931 2.540550 6.742432 43 H 6.622690 5.156363 4.672050 5.294036 5.938842 44 H 11.139309 6.907509 4.774856 5.187931 7.120435 45 H 4.583612 6.828070 6.012687 7.077064 6.644732 46 H 4.597285 5.590138 4.284216 5.828447 3.961260 47 H 2.675854 8.947491 7.747452 9.089576 8.163982 48 H 2.675816 8.060186 6.518635 8.176614 6.188608 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980330 4.815874 0.000000 39 H 3.153443 4.692158 2.393191 0.000000 40 H 4.969698 6.178737 6.022921 4.948357 0.000000 41 H 4.520733 6.287321 4.733357 2.493877 4.298097 42 H 6.245854 7.042951 4.521940 5.253609 4.319432 43 H 6.830308 5.623528 6.644805 8.319558 9.356143 44 H 7.183506 8.308041 3.708110 4.556709 6.825999 45 H 7.949631 6.654915 7.500402 9.294677 11.201856 46 H 5.632081 5.100571 4.219789 5.944615 9.440897 47 H 9.706820 8.492700 8.836582 10.724858 13.291624 48 H 7.932596 7.349215 6.310228 8.009609 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041397 0.000000 43 H 10.463961 7.607180 0.000000 44 H 5.538929 4.166622 9.360792 0.000000 45 H 11.637309 9.365415 2.295196 10.335262 0.000000 46 H 8.426308 7.828601 4.766012 7.323496 4.294959 47 H 13.175711 11.237942 4.714523 11.497810 2.454783 48 H 10.460256 10.015604 6.315927 8.905140 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627139 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970209013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549050416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3060 377. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000003496 -0.000002407 2 9 0.000000364 -0.000002263 -0.000000498 3 9 -0.000000360 0.000002043 0.000000482 4 8 -0.000000284 0.000001672 0.000000604 5 7 0.000000394 -0.000000899 0.000003160 6 7 0.000000100 -0.000000410 -0.000001596 7 7 -0.000000123 0.000000458 0.000004325 8 7 0.000000153 -0.000000626 0.000005647 9 7 -0.000000228 0.000002031 -0.000000628 10 6 -0.000000075 0.000000162 0.000000279 11 6 0.000000109 -0.000000368 -0.000001707 12 6 0.000000207 -0.000001252 0.000001543 13 6 -0.000000136 0.000000664 0.000000131 14 6 -0.000000269 0.000001148 -0.000003106 15 6 0.000000027 -0.000001338 -0.000001808 16 6 0.000000178 -0.000000592 0.000000114 17 6 -0.000000366 0.000002396 0.000000663 18 6 0.000000374 -0.000001529 -0.000001816 19 6 0.000000060 -0.000000146 0.000000096 20 6 -0.000000482 0.000002907 0.000000667 21 6 0.000000507 -0.000001751 0.000004220 22 6 0.000000556 -0.000003233 -0.000002282 23 6 -0.000000309 0.000001615 0.000000313 24 6 0.000000039 -0.000000817 -0.000001581 25 6 0.000000047 0.000000599 0.000005654 26 6 0.000000221 -0.000001819 -0.000002101 27 6 -0.000000159 0.000000898 -0.000000771 28 6 0.000000194 -0.000001080 -0.000001837 29 6 -0.000000305 0.000001644 -0.000000549 30 6 0.000000042 0.000000678 -0.000001098 31 6 -0.000000587 0.000001203 -0.000000638 32 1 0.000000214 -0.000001374 -0.000002214 33 1 0.000000269 -0.000001521 0.000001630 34 1 0.000000495 -0.000002581 0.000001063 35 1 -0.000000432 0.000002187 -0.000002760 36 1 -0.000000378 0.000001761 -0.000003079 37 1 -0.000000225 0.000000700 -0.000004475 38 1 -0.000000285 0.000001837 0.000001917 39 1 -0.000000583 0.000003396 0.000000798 40 1 0.000000178 -0.000001163 -0.000000176 41 1 -0.000000732 0.000004258 0.000000956 42 1 0.000000565 -0.000002879 0.000003846 43 1 0.000000736 -0.000004402 -0.000002319 44 1 -0.000000155 0.000001651 0.000006624 45 1 0.000000497 -0.000003153 -0.000002659 46 1 -0.000000283 0.000001692 -0.000000453 47 1 0.000000262 -0.000001889 -0.000002194 48 1 -0.000000523 0.000002982 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 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 0.000000286 RMS 0.000000062 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 6.37D-12 DEPred=-4.68D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.05981071D-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: 0.56471 0.43529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 -0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 0.00000 2.49799 R13 2.50131 0.00000 -0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19208 0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -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 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.548285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700878 2.596260 2 9 0 -3.549668 -1.000742 1.766279 3 9 0 -6.991794 -0.957090 -1.399272 4 8 0 -0.814825 0.236760 -1.265395 5 7 0 -2.119575 2.019199 0.700748 6 7 0 1.555877 -1.052527 0.249825 7 7 0 -1.849170 2.725830 -0.421501 8 7 0 -3.659166 3.572178 0.623301 9 7 0 8.633504 0.989683 -1.670666 10 6 0 -1.514224 -0.222250 -0.134406 11 6 0 -0.878659 -1.580656 0.289028 12 6 0 -1.367556 0.817619 1.004261 13 6 0 -2.998776 -0.433045 -0.467697 14 6 0 -0.819001 -2.561796 -0.886244 15 6 0 0.489607 -1.408116 0.897908 16 6 0 -3.943027 -0.806596 0.487189 17 6 0 -3.470922 -0.247098 -1.766968 18 6 0 2.659174 -0.984095 1.074755 19 6 0 -5.286093 -0.988997 0.207907 20 6 0 -4.810054 -0.419460 -2.100324 21 6 0 -3.204242 2.529801 1.300438 22 6 0 2.417782 -1.300078 2.383194 23 6 0 -5.695331 -0.787509 -1.100841 24 6 0 3.954253 -0.573951 0.498323 25 6 0 -2.799526 3.644626 -0.422070 26 6 0 5.152436 -0.726753 1.207216 27 6 0 3.990763 -0.016925 -0.785889 28 6 0 6.357920 -0.324220 0.655454 29 6 0 5.190837 0.387111 -1.349243 30 6 0 6.380030 0.235819 -0.627366 31 6 0 7.626267 0.652450 -1.204457 32 1 0 -1.530052 -1.997421 1.061965 33 1 0 -0.313459 1.081798 1.108047 34 1 0 -1.735775 0.429463 1.952762 35 1 0 -0.160522 -2.178921 -1.666692 36 1 0 -1.815209 -2.714709 -1.308003 37 1 0 -0.436358 -3.526947 -0.546297 38 1 0 -1.012984 1.183506 -1.365904 39 1 0 -2.758185 0.034108 -2.532321 40 1 0 -5.982962 -1.275849 0.984932 41 1 0 -5.163935 -0.272677 -3.113419 42 1 0 -3.613674 2.120720 2.212643 43 1 0 3.102716 -1.306876 3.218044 44 1 0 -2.867061 4.390561 -1.200732 45 1 0 5.152906 -1.174396 2.194751 46 1 0 3.064510 0.097434 -1.336215 47 1 0 7.280894 -0.447329 1.210372 48 1 0 5.210520 0.820054 -2.342909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599736 4.266360 6.292705 0.000000 5 N 5.073796 3.507217 6.083329 2.957225 0.000000 6 N 2.560109 5.326247 8.705820 3.094896 4.811214 7 N 5.960543 4.643857 6.400509 2.824446 1.353472 8 N 7.159376 4.714869 5.975908 4.773098 2.188169 9 N 9.347969 12.814213 15.748444 9.486941 11.059485 10 C 3.851023 2.891658 5.669537 1.406765 2.467392 11 C 2.834447 3.106905 6.372567 2.392343 3.829927 12 C 3.663086 2.940871 6.368565 2.407125 1.449637 13 C 5.014887 2.369897 4.133600 2.419628 2.855128 14 C 3.920837 4.114523 6.398566 2.824126 5.019517 15 C 1.745011 4.151597 7.839121 3.014472 4.311982 16 C 5.234334 1.352219 3.588365 3.734407 3.369822 17 C 6.251447 3.613587 3.610516 2.746005 3.612736 18 C 2.534318 6.247255 9.963068 4.362964 5.656510 19 C 6.542721 2.333202 2.343813 4.864703 4.395335 20 C 7.400214 4.108172 2.353828 4.133955 4.586037 21 C 5.943053 3.577858 5.813122 4.189374 1.340465 22 C 1.715536 6.006716 10.147157 5.111147 5.868205 23 C 7.497855 3.587439 1.341132 4.989543 4.889720 24 C 3.981575 7.622250 11.115917 5.148987 6.607329 25 C 7.097822 5.189512 6.301255 4.032839 2.089274 26 C 4.705541 8.724347 12.422928 6.530725 7.789667 27 C 4.968962 8.021193 11.039778 4.836110 6.610001 28 C 6.079533 9.992592 13.521733 7.446652 8.795543 29 C 6.287210 9.382379 12.256666 6.008129 7.765842 30 C 6.759382 10.288708 13.447102 7.223090 8.785649 31 C 8.190405 11.681602 14.707694 8.451541 10.023933 32 H 2.775222 2.359719 6.080345 3.304500 4.075691 33 H 3.334316 3.904266 7.419156 2.568791 2.075252 34 H 3.346378 2.317427 6.386266 3.352883 2.059637 35 H 4.388039 4.965854 6.944830 2.534692 5.202583 36 H 4.787512 3.923932 5.467594 3.116689 5.151466 37 H 3.827476 4.628436 7.092635 3.850432 5.928582 38 H 5.212859 4.584351 6.350546 0.972470 2.488770 39 H 6.458636 4.491694 4.493296 2.328694 3.847225 40 H 6.949118 2.570430 2.608405 5.836232 5.085653 41 H 8.353043 5.191087 2.597650 4.752838 5.391538 42 H 5.823266 3.153865 5.824992 4.845576 2.128019 43 H 2.452411 6.815831 11.105904 6.150705 6.683703 44 H 8.043812 6.191547 6.756493 4.633564 3.130130 45 H 4.439176 8.714846 12.667200 7.041150 8.082084 46 H 4.898311 7.387747 10.111639 3.882482 5.892125 47 H 6.780117 10.858930 14.518255 8.493413 9.732024 48 H 7.108269 9.845893 12.367100 6.148663 8.026961 6 7 8 9 10 6 N 0.000000 7 N 5.130400 0.000000 8 N 6.980262 2.254773 0.000000 9 N 7.612601 10.698648 12.768763 0.000000 10 C 3.203516 2.980904 4.424091 10.334663 0.000000 11 C 2.491471 4.471304 5.864696 10.046307 1.558366 12 C 3.551490 2.430230 3.603360 10.354035 1.549000 13 C 4.652253 3.361877 4.203357 11.780544 1.536038 14 C 3.034567 5.407053 6.926103 10.128088 2.553835 15 C 1.297455 4.929526 6.487762 8.869615 2.547015 16 C 5.509517 4.205709 4.390076 12.886120 2.574282 17 C 5.475845 3.643990 4.509511 12.167827 2.548439 18 C 1.379295 6.027229 7.802875 6.864820 4.411318 19 C 6.842393 5.099856 4.860428 14.184477 3.864204 20 C 6.815354 4.634450 4.967479 13.524035 3.842684 21 C 6.049430 2.199936 1.323639 12.301693 3.533939 22 C 2.314179 6.502393 7.985324 7.766079 4.791731 23 C 7.380688 5.253381 5.111312 14.449866 4.328415 24 C 2.458250 6.739017 8.670073 5.389327 5.516184 25 C 6.440825 1.321879 1.355371 11.803469 4.085032 26 C 3.736035 7.974680 9.821715 4.831790 6.819005 27 C 2.841450 6.462220 8.566731 4.832301 5.547203 28 C 4.873866 8.821505 10.748254 3.509339 7.912327 29 C 4.224039 7.476096 9.610314 3.509752 6.841417 30 C 5.069689 8.600132 10.652742 2.595174 7.922883 31 C 6.470820 9.731178 11.799428 1.160001 9.244386 32 H 3.327966 4.961009 5.978795 10.940198 2.140744 33 H 2.964170 2.720435 4.198896 9.368985 2.164732 34 H 3.991398 3.305039 3.917086 10.998410 2.197745 35 H 2.808528 5.334662 7.110536 9.347457 2.830013 36 H 4.068648 5.512395 6.830451 11.091873 2.771331 37 H 3.274991 6.411617 7.883656 10.194436 3.500353 38 H 3.769545 1.992452 4.082275 9.653246 1.934936 39 H 5.247118 3.539384 4.825729 11.464124 2.713514 40 H 7.577886 5.922814 5.388337 15.027505 4.725739 41 H 7.554830 5.217771 5.568690 13.929982 4.711417 42 H 6.375454 3.227746 2.152861 12.897779 3.925027 43 H 3.356744 7.350522 8.732750 7.730671 5.807880 44 H 7.161961 2.101102 2.150413 12.002074 4.923946 45 H 4.090991 8.431228 10.131735 5.633760 7.126162 46 H 2.472631 5.647071 7.818015 5.649926 4.744612 47 H 5.836500 9.802551 11.669876 3.492125 8.900179 48 H 4.856464 7.560623 9.749047 3.492492 7.154444 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166827 3.088445 1.393901 3.837523 4.492078 17 C 3.567256 3.638335 1.394849 3.628523 4.912770 18 C 3.672808 4.411995 5.890264 4.293292 2.217677 19 C 4.447709 4.387821 2.448947 4.860635 5.831850 20 C 4.744812 4.797875 2.438521 4.689573 6.168731 21 C 4.829819 2.528380 3.456440 6.032853 5.414217 22 C 3.915454 4.551360 6.182105 4.770526 2.436310 23 C 5.075544 5.073217 2.792477 5.193528 6.529442 24 C 4.941083 5.523957 7.021229 5.352804 3.585983 25 C 5.612394 3.475188 4.082791 6.531280 6.171786 26 C 6.160059 6.703474 8.326695 6.588477 4.722489 27 C 5.226085 5.710751 7.009140 5.442451 4.126581 28 C 7.353976 7.817188 9.424492 7.674097 5.972496 29 C 6.587475 6.981177 8.277653 6.710334 5.511269 30 C 7.538430 7.938878 9.403982 7.727854 6.302862 31 C 8.919138 9.262535 10.705729 9.041858 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624642 34 H 2.746496 1.088993 2.863165 4.224696 3.072741 35 H 2.167598 4.191679 3.541378 1.090545 2.755718 36 H 2.171108 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706019 4.018009 1.092473 2.726277 38 H 3.224505 2.424309 2.713556 3.780872 3.754880 39 H 3.755008 3.880097 2.130443 3.634380 4.939092 40 H 5.160533 5.068033 3.424298 5.641050 6.474505 41 H 5.625926 5.705833 3.422496 5.392478 7.024422 42 H 4.988064 2.864141 3.752870 6.272101 5.569392 43 H 4.950297 5.421960 7.181676 5.813766 3.495944 44 H 6.467500 4.458298 4.880764 7.254565 7.021122 45 H 6.338503 6.921114 8.607448 6.861566 4.845904 46 H 4.583228 5.063566 6.148102 4.728175 3.726675 47 H 8.289247 8.742898 10.415744 8.629894 6.866027 48 H 7.054687 7.380694 8.513473 7.064978 6.144482 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796810 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512652 4.146235 6.839448 4.231981 4.779326 22 C 6.655693 7.280758 1.367527 8.011138 8.550966 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900715 7.769916 1.475711 9.254221 9.142752 25 C 4.684840 4.171935 7.311837 5.296258 4.834827 26 C 9.124268 9.134448 2.510005 10.489531 10.501688 27 C 8.073991 7.529424 2.484057 9.380437 8.907533 28 C 10.313608 10.123250 3.780472 11.671557 11.503348 29 C 9.392811 8.694986 3.763680 10.681032 10.061436 30 C 10.435247 9.928401 4.269681 11.759944 11.305617 31 C 11.782998 11.147789 5.704831 13.092675 12.514537 32 H 2.751524 3.851424 4.310059 3.981730 4.821664 33 H 4.138268 4.472275 3.620161 5.461276 5.724228 34 H 2.923647 4.159911 4.699427 4.202535 5.157458 35 H 4.563971 3.834155 4.110210 5.585832 4.990179 36 H 3.375089 3.006848 5.356553 4.162103 3.855520 37 H 4.556878 4.632065 4.321599 5.525391 5.585758 38 H 3.997451 2.872097 4.913252 5.045405 4.186480 39 H 3.350832 1.082975 6.587527 3.865994 2.145346 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413918 4.632951 7.091071 4.060331 5.146408 43 H 7.573002 8.317824 2.212376 8.918189 9.575201 44 H 5.569310 4.710960 8.037663 6.064290 5.265053 45 H 9.262130 9.535487 2.740312 10.628011 10.875577 46 H 7.297099 6.558667 2.673345 8.561379 7.928417 47 H 11.252932 11.158234 4.654762 12.618538 12.536048 48 H 9.718173 8.765726 4.630847 10.952544 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888214 0.000000 23 C 4.793351 8.844423 0.000000 24 C 7.843515 2.537862 9.783527 0.000000 25 C 2.091330 7.716211 5.337625 8.016050 0.000000 26 C 8.969276 3.031495 11.090756 1.400543 9.219394 27 C 7.912438 3.763487 9.721800 1.400290 7.723169 28 C 9.999819 4.411584 12.189342 2.421707 10.038507 29 C 9.060314 4.946467 10.952173 2.422040 8.678534 30 C 10.041766 5.207866 12.127890 2.794154 9.794201 31 C 11.273814 6.619058 13.399596 4.229326 10.874852 32 H 4.832756 4.221057 4.846769 5.693994 5.970479 33 H 3.238882 3.841745 6.110486 4.618077 3.884569 34 H 2.644494 4.519802 5.146222 5.958075 4.136263 35 H 6.343513 4.880737 5.735009 4.918800 6.513611 36 H 6.019823 5.791747 4.337322 6.413451 6.495760 37 H 6.910558 4.656928 5.955572 5.393410 7.551918 38 H 3.704525 5.656330 5.087193 5.589047 3.184285 39 H 4.595377 7.261747 3.369127 7.389950 4.182190 40 H 4.722691 8.516350 2.161401 9.973851 6.027022 41 H 5.583584 9.420761 2.144272 9.812074 5.308394 42 H 1.080324 6.936094 4.875476 8.214236 3.150689 43 H 7.627256 1.079887 9.814690 2.942648 8.520814 44 H 3.135597 8.553213 5.900974 8.606015 1.080414 45 H 9.184923 2.744488 11.344376 2.162215 9.659809 46 H 7.222576 4.025581 8.807573 2.146609 6.914127 47 H 10.899977 5.074698 13.184834 3.404348 11.001083 48 H 9.327671 5.884760 11.093448 3.405004 8.707966 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803774 6.149498 8.073719 7.527965 8.391102 33 H 5.758185 4.829131 6.832936 6.067795 6.966357 34 H 7.024252 6.363388 8.231582 7.673525 8.518266 35 H 6.212541 4.762689 7.163962 5.943259 7.049112 36 H 7.669835 6.423391 8.738972 7.662093 8.736751 37 H 6.492342 5.654826 7.606830 6.901441 7.786406 38 H 6.948556 5.178313 7.790336 6.254751 7.490007 39 H 8.782993 6.971436 9.664040 8.044329 9.336837 40 H 11.151144 10.207638 12.381903 11.535493 12.558990 41 H 11.193819 9.449407 12.122714 10.524682 11.819567 42 H 9.271659 8.449152 10.384375 9.654628 10.559007 43 H 2.929389 4.299311 4.257796 5.299996 5.282790 44 H 9.813125 8.162583 10.524963 8.998854 10.153783 45 H 1.084255 3.402137 2.131734 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280776 3.311165 0.000000 34 H 9.882590 2.593378 1.778221 0.000000 35 H 8.298457 3.058451 4.284257 4.731336 0.000000 36 H 10.024467 2.492501 4.744051 4.530421 1.775871 37 H 9.105298 2.474292 4.898213 4.856641 1.774414 38 H 8.657063 4.034873 2.572958 3.479160 3.481822 39 H 10.487250 4.307471 4.508505 4.617099 3.520606 40 H 13.918437 4.511653 6.141411 4.677968 6.461228 41 H 12.964924 5.797730 6.571339 6.157229 5.546254 42 H 11.839285 4.756535 3.631929 2.540550 6.742434 43 H 6.622687 5.156362 4.672056 5.294035 5.938841 44 H 11.139273 6.907510 4.774856 5.187931 7.120432 45 H 4.583612 6.828068 6.012694 7.077065 6.644722 46 H 4.597285 5.590141 4.284164 5.828408 3.961292 47 H 2.675854 8.947490 7.747444 9.089567 8.163980 48 H 2.675816 8.060189 6.518585 8.176574 6.188636 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980326 4.815872 0.000000 39 H 3.153435 4.692152 2.393193 0.000000 40 H 4.969712 6.178748 6.022918 4.948357 0.000000 41 H 4.520731 6.287319 4.733358 2.493877 4.298097 42 H 6.245862 7.042956 4.521941 5.253617 4.319431 43 H 6.830306 5.623524 6.644815 8.319561 9.356138 44 H 7.183505 8.308040 3.708110 4.556716 6.825992 45 H 7.949622 6.654901 7.500411 9.294679 11.201854 46 H 5.632104 5.100606 4.219761 5.944616 9.440889 47 H 9.706818 8.492697 8.836584 10.724861 13.291620 48 H 7.932619 7.349249 6.310201 8.009610 11.864290 41 42 43 44 45 41 H 0.000000 42 H 6.041406 0.000000 43 H 10.463963 7.607177 0.000000 44 H 5.538933 4.166622 9.360802 0.000000 45 H 11.637310 9.365417 2.295203 10.335276 0.000000 46 H 8.426312 7.828551 4.766007 7.323443 4.294959 47 H 13.175714 11.237929 4.714524 11.497808 2.454783 48 H 10.460261 10.015547 6.315921 8.905077 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627141 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974530705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553372086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000003462 -0.000002226 2 9 0.000000412 -0.000002291 -0.000000358 3 9 -0.000000258 0.000002017 0.000000495 4 8 -0.000000246 0.000001677 0.000000630 5 7 0.000000297 -0.000000929 0.000003442 6 7 0.000000142 -0.000000314 -0.000001682 7 7 0.000000108 0.000000686 0.000003964 8 7 0.000000252 -0.000000978 0.000005712 9 7 -0.000000384 0.000001886 -0.000000580 10 6 0.000000002 0.000000234 0.000000000 11 6 -0.000000022 -0.000000396 -0.000001762 12 6 0.000000241 -0.000001386 0.000001538 13 6 -0.000000091 0.000000688 0.000000241 14 6 -0.000000252 0.000001124 -0.000003138 15 6 0.000000278 -0.000001357 -0.000001884 16 6 -0.000000116 -0.000000614 -0.000000054 17 6 -0.000000441 0.000002456 0.000000592 18 6 0.000000013 -0.000001610 -0.000001899 19 6 0.000000196 -0.000000183 0.000000114 20 6 -0.000000523 0.000002911 0.000000722 21 6 0.000000128 -0.000001520 0.000004221 22 6 0.000000517 -0.000003256 -0.000002118 23 6 -0.000000345 0.000001594 0.000000298 24 6 0.000000126 -0.000000743 -0.000001510 25 6 -0.000000016 0.000000688 0.000005780 26 6 0.000000338 -0.000001716 -0.000001952 27 6 -0.000000175 0.000000865 -0.000000948 28 6 0.000000128 -0.000001057 -0.000001606 29 6 -0.000000373 0.000001507 -0.000000680 30 6 -0.000000230 0.000000583 -0.000001073 31 6 -0.000000059 0.000001441 -0.000000848 32 1 0.000000201 -0.000001364 -0.000002176 33 1 0.000000334 -0.000001518 0.000001616 34 1 0.000000474 -0.000002607 0.000001137 35 1 -0.000000440 0.000002193 -0.000002730 36 1 -0.000000369 0.000001771 -0.000003065 37 1 -0.000000240 0.000000711 -0.000004453 38 1 -0.000000307 0.000001789 0.000001950 39 1 -0.000000549 0.000003461 0.000000821 40 1 0.000000188 -0.000001199 -0.000000213 41 1 -0.000000725 0.000004265 0.000000957 42 1 0.000000640 -0.000002874 0.000003744 43 1 0.000000696 -0.000004413 -0.000002350 44 1 -0.000000102 0.000001618 0.000006647 45 1 0.000000471 -0.000002998 -0.000002634 46 1 -0.000000288 0.000001564 -0.000000483 47 1 0.000000280 -0.000001773 -0.000002142 48 1 -0.000000494 0.000002828 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006647 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000747 RMS 0.000000155 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -3.18D-11 DEPred=-2.55D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.81459442D-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: 0.29823 0.70177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 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0.00000 -0.75757 D7 1.35557 -0.00000 0.00000 -0.00000 0.00000 1.35557 D8 3.03746 0.00000 -0.00000 -0.00000 -0.00000 3.03745 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02789 -0.00000 -0.00000 -0.00000 -0.00000 -1.02789 D11 1.05851 -0.00000 -0.00000 -0.00000 -0.00000 1.05851 D12 3.12159 -0.00000 -0.00000 -0.00000 -0.00000 3.12159 D13 1.97349 -0.00000 -0.00000 -0.00000 -0.00001 1.97348 D14 -2.22330 -0.00000 -0.00000 -0.00000 -0.00001 -2.22330 D15 -0.16022 -0.00000 -0.00000 -0.00000 -0.00001 -0.16022 D16 -0.01597 0.00000 -0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 0.00000 0.00000 0.00000 0.00000 3.13219 D18 -3.02905 -0.00000 0.00000 0.00000 0.00000 -3.02904 D19 0.11911 -0.00000 0.00000 0.00000 0.00001 0.11911 D20 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D21 -3.13791 -0.00000 -0.00000 -0.00000 -0.00000 -3.13791 D22 0.00218 -0.00000 -0.00000 -0.00000 -0.00000 0.00218 D23 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00074 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00164 D79 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 -0.00000 0.00000 -0.00000 -3.13719 D81 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00673 0.00000 -0.00000 0.00000 -0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92616 -0.00000 -0.00001 -0.00000 -0.00001 -2.92617 D90 0.21705 -0.00000 -0.00001 -0.00000 -0.00001 0.21704 D91 0.23009 -0.00000 -0.00001 0.00000 -0.00001 0.23007 D92 -2.90988 -0.00000 -0.00001 0.00000 -0.00001 -2.90990 D93 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 -0.00000 0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 -0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 0.00000 -0.00000 0.02399 D103 0.00931 0.00000 -0.00000 0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 0.00000 -0.00000 -3.11922 D105 3.13285 0.00000 0.00000 -0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 -0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12350 -0.00000 0.00000 -0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00493 D121 0.00319 0.00000 -0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.965588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700862 2.596263 2 9 0 -3.549669 -1.000758 1.766273 3 9 0 -6.991790 -0.957088 -1.399284 4 8 0 -0.814823 0.236768 -1.265388 5 7 0 -2.119582 2.019197 0.700759 6 7 0 1.555880 -1.052526 0.249825 7 7 0 -1.849174 2.725834 -0.421485 8 7 0 -3.659181 3.572169 0.623309 9 7 0 8.633509 0.989660 -1.670680 10 6 0 -1.514224 -0.222247 -0.134402 11 6 0 -0.878657 -1.580653 0.289028 12 6 0 -1.367561 0.817618 1.004269 13 6 0 -2.998774 -0.433043 -0.467698 14 6 0 -0.818998 -2.561791 -0.886245 15 6 0 0.489609 -1.408112 0.897909 16 6 0 -3.943027 -0.806603 0.487184 17 6 0 -3.470918 -0.247086 -1.766968 18 6 0 2.659175 -0.984088 1.074755 19 6 0 -5.286091 -0.989005 0.207898 20 6 0 -4.810050 -0.419448 -2.100328 21 6 0 -3.204256 2.529791 1.300445 22 6 0 2.417781 -1.300062 2.383197 23 6 0 -5.695328 -0.787507 -1.100850 24 6 0 3.954255 -0.573950 0.498321 25 6 0 -2.799535 3.644626 -0.422056 26 6 0 5.152436 -0.726733 1.207223 27 6 0 3.990768 -0.016947 -0.785901 28 6 0 6.357920 -0.324207 0.655458 29 6 0 5.190843 0.387082 -1.349258 30 6 0 6.380034 0.235808 -0.627373 31 6 0 7.626271 0.652432 -1.204467 32 1 0 -1.530049 -1.997421 1.061964 33 1 0 -0.313465 1.081798 1.108059 34 1 0 -1.735782 0.429456 1.952768 35 1 0 -0.160516 -2.178916 -1.666691 36 1 0 -1.815205 -2.714702 -1.308007 37 1 0 -0.436356 -3.526943 -0.546299 38 1 0 -1.012982 1.183515 -1.365893 39 1 0 -2.758181 0.034127 -2.532318 40 1 0 -5.982962 -1.275865 0.984918 41 1 0 -5.163929 -0.272657 -3.113422 42 1 0 -3.613690 2.120704 2.212646 43 1 0 3.102715 -1.306855 3.218048 44 1 0 -2.867068 4.390563 -1.200715 45 1 0 5.152904 -1.174357 2.194766 46 1 0 3.064517 0.097398 -1.336232 47 1 0 7.280893 -0.447301 1.210381 48 1 0 5.210529 0.820005 -2.342932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599729 4.266360 6.292705 0.000000 5 N 5.073783 3.507221 6.083327 2.957225 0.000000 6 N 2.560109 5.326249 8.705821 3.094896 4.811221 7 N 5.960529 4.643862 6.400508 2.824447 1.353472 8 N 7.159364 4.714872 5.975896 4.773096 2.188169 9 N 9.347970 12.814220 15.748442 9.486942 11.059504 10 C 3.851018 2.891657 5.669537 1.406764 2.467393 11 C 2.834447 3.106901 6.372568 2.392343 3.829927 12 C 3.663075 2.940873 6.368563 2.407125 1.449637 13 C 5.014885 2.369897 4.133600 2.419629 2.855128 14 C 3.920842 4.114515 6.398565 2.824129 5.019518 15 C 1.745011 4.151597 7.839122 3.014470 4.311982 16 C 5.234332 1.352219 3.588365 3.734407 3.369824 17 C 6.251446 3.613587 3.610516 2.746005 3.612731 18 C 2.534318 6.247257 9.963068 4.362960 5.656511 19 C 6.542721 2.333202 2.343813 4.864703 4.395336 20 C 7.400214 4.108172 2.353828 4.133955 4.586032 21 C 5.943042 3.577861 5.813112 4.189372 1.340465 22 C 1.715536 6.006717 10.147158 5.111140 5.868198 23 C 7.497856 3.587439 1.341132 4.989543 4.889718 24 C 3.981575 7.622254 11.115917 5.148985 6.607336 25 C 7.097809 5.189516 6.301249 4.032838 2.089274 26 C 4.705541 8.724348 12.422928 6.530721 7.789665 27 C 4.968963 8.021201 11.039777 4.836112 6.610024 28 C 6.079533 9.992595 13.521733 7.446649 8.795546 29 C 6.287211 9.382387 12.256665 6.008132 7.765866 30 C 6.759383 10.288714 13.447100 7.223090 8.785663 31 C 8.190405 11.681609 14.707692 8.451542 10.023951 32 H 2.775223 2.359714 6.080349 3.304500 4.075689 33 H 3.334300 3.904268 7.419154 2.568791 2.075252 34 H 3.346368 2.317430 6.386265 3.352883 2.059637 35 H 4.388042 4.965849 6.944830 2.534697 5.202587 36 H 4.787518 3.923922 5.467593 3.116690 5.151465 37 H 3.827486 4.628425 7.092634 3.850435 5.928581 38 H 5.212849 4.584353 6.350546 0.972470 2.488770 39 H 6.458634 4.491694 4.493296 2.328694 3.847219 40 H 6.949120 2.570430 2.608405 5.836232 5.085655 41 H 8.353044 5.191087 2.597650 4.752838 5.391532 42 H 5.823257 3.153867 5.824981 4.845574 2.128019 43 H 2.452411 6.815832 11.105904 6.150697 6.683693 44 H 8.043798 6.191551 6.756488 4.633563 3.130130 45 H 4.439175 8.714845 12.667201 7.041144 8.082073 46 H 4.898312 7.387756 10.111638 3.882489 5.892158 47 H 6.780117 10.858932 14.518254 8.493409 9.732022 48 H 7.108270 9.845903 12.367098 6.148669 8.026994 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980268 2.254773 0.000000 9 N 7.612601 10.698665 12.768788 0.000000 10 C 3.203518 2.980904 4.424089 10.334667 0.000000 11 C 2.491470 4.471305 5.864694 10.046306 1.558366 12 C 3.551497 2.430230 3.603360 10.354050 1.549000 13 C 4.652254 3.361878 4.203351 11.780546 1.536038 14 C 3.034564 5.407055 6.926100 10.128081 2.553835 15 C 1.297455 4.929525 6.487762 8.869615 2.547015 16 C 5.509518 4.205712 4.390073 12.886124 2.574282 17 C 5.475845 3.643986 4.509498 12.167825 2.548439 18 C 1.379295 6.027228 7.802878 6.864820 4.411317 19 C 6.842394 5.099858 4.860422 14.184479 3.864204 20 C 6.815355 4.634447 4.967464 13.524032 3.842684 21 C 6.049437 2.199937 1.323639 12.301717 3.533937 22 C 2.314179 6.502383 7.985318 7.766080 4.791727 23 C 7.380689 5.253380 5.111300 14.449865 4.328414 24 C 2.458250 6.739021 8.670083 5.389327 5.516185 25 C 6.440830 1.321879 1.355371 11.803491 4.085031 26 C 3.736036 7.974675 9.821715 4.831790 6.819003 27 C 2.841449 6.462242 8.566758 4.832301 5.547209 28 C 4.873867 8.821505 10.748260 3.509339 7.912327 29 C 4.224038 7.476119 9.610344 3.509752 6.841423 30 C 5.069689 8.600144 10.652762 2.595174 7.922887 31 C 6.470819 9.731193 11.799452 1.160001 9.244390 32 H 3.327965 4.961008 5.978791 10.940197 2.140744 33 H 2.964179 2.720434 4.198898 9.369003 2.164732 34 H 3.991406 3.305040 3.917086 10.998426 2.197745 35 H 2.808523 5.334667 7.110536 9.347447 2.830015 36 H 4.068646 5.512396 6.830444 11.091864 2.771330 37 H 3.274989 6.411619 7.883652 10.194429 3.500353 38 H 3.769546 1.992453 4.082274 9.653252 1.934936 39 H 5.247118 3.539377 4.825714 11.464121 2.713514 40 H 7.577887 5.922818 5.388335 15.027509 4.725739 41 H 7.554830 5.217765 5.568672 13.929977 4.711417 42 H 6.375461 3.227746 2.152861 12.897804 3.925024 43 H 3.356744 7.350509 8.732741 7.730674 5.807875 44 H 7.161966 2.101102 2.150413 12.002095 4.923945 45 H 4.090993 8.431213 10.131724 5.633760 7.126158 46 H 2.472628 5.647105 7.818053 5.649925 4.744622 47 H 5.836501 9.802545 11.669876 3.492125 8.900178 48 H 4.856462 7.560658 9.749089 3.492491 7.154453 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910930 3.075414 0.000000 15 C 1.507534 2.900735 3.870976 2.495322 0.000000 16 C 3.166825 3.088446 1.393901 3.837519 4.492078 17 C 3.567259 3.638332 1.394849 3.628528 4.912771 18 C 3.672807 4.411997 5.890264 4.293292 2.217677 19 C 4.447708 4.387821 2.448947 4.860631 5.831850 20 C 4.744815 4.797873 2.438521 4.689576 6.168732 21 C 4.829816 2.528380 3.456435 6.032850 5.414217 22 C 3.915454 4.551354 6.182103 4.770529 2.436310 23 C 5.075545 5.073215 2.792477 5.193528 6.529443 24 C 4.941083 5.523964 7.021230 5.352802 3.585983 25 C 5.612393 3.475187 4.082789 6.531279 6.171785 26 C 6.160060 6.703474 8.326694 6.588480 4.722490 27 C 5.226083 5.710770 7.009143 5.442439 4.126581 28 C 7.353977 7.817192 9.424492 7.674098 5.972496 29 C 6.587473 6.981197 8.277656 6.710322 5.511269 30 C 7.538429 7.938891 9.403983 7.727848 6.302862 31 C 8.919137 9.262550 10.705731 9.041851 7.719960 32 H 1.093361 2.820314 2.635203 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184323 2.624641 34 H 2.746495 1.088993 2.863165 4.224695 3.072742 35 H 2.167598 4.191682 3.541379 1.090545 2.755717 36 H 2.171108 4.245502 2.704241 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726278 38 H 3.224505 2.424309 2.713556 3.780874 3.754878 39 H 3.755012 3.880094 2.130443 3.634389 4.939094 40 H 5.160532 5.068034 3.424298 5.641044 6.474506 41 H 5.625929 5.705830 3.422496 5.392484 7.024424 42 H 4.988061 2.864141 3.752864 6.272096 5.569392 43 H 4.950297 5.421952 7.181674 5.813769 3.495943 44 H 6.467499 4.458297 4.880762 7.254565 7.021120 45 H 6.338505 6.921106 8.607446 6.861575 4.845906 46 H 4.583225 5.063594 6.148107 4.728156 3.726674 47 H 8.289248 8.742898 10.415744 8.629898 6.866028 48 H 7.054684 7.380720 8.513477 7.064962 6.144481 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796809 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512649 4.146225 6.839452 4.231976 4.779314 22 C 6.655693 7.280756 1.367527 8.011138 8.550966 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900717 7.769915 1.475711 9.254222 9.142751 25 C 4.684841 4.171926 7.311837 5.296257 4.834818 26 C 9.124269 9.134446 2.510005 10.489532 10.501687 27 C 8.073995 7.529423 2.484057 9.380440 8.907531 28 C 10.313609 10.123248 3.780472 11.671558 11.503346 29 C 9.392816 8.694985 3.763680 10.681035 10.061434 30 C 10.435250 9.928400 4.269681 11.759946 11.305615 31 C 11.783002 11.147787 5.704831 13.092677 12.514535 32 H 2.751523 3.851428 4.310059 3.981731 4.821669 33 H 4.138269 4.472273 3.620164 5.461276 5.724226 34 H 2.923647 4.159909 4.699432 4.202535 5.157456 35 H 4.563968 3.834160 4.110207 5.585830 4.990183 36 H 3.375082 3.006852 5.356552 4.162097 3.855523 37 H 4.556871 4.632069 4.321601 5.525385 5.585761 38 H 3.997452 2.872095 4.913248 5.045406 4.186479 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413914 4.632941 7.091077 4.060324 5.146396 43 H 7.573001 8.317821 2.212376 8.918189 9.575200 44 H 5.569311 4.710952 8.037662 6.064290 5.265044 45 H 9.262130 9.535485 2.740312 10.628012 10.875577 46 H 7.297105 6.558667 2.673345 8.561382 7.928415 47 H 11.252933 11.158232 4.654762 12.618538 12.536047 48 H 9.718179 8.765726 4.630847 10.952547 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888209 0.000000 23 C 4.793341 8.844424 0.000000 24 C 7.843525 2.537863 9.783528 0.000000 25 C 2.091330 7.716202 5.337619 8.016056 0.000000 26 C 8.969277 3.031494 11.090756 1.400543 9.219391 27 C 7.912463 3.763489 9.721800 1.400290 7.723193 28 C 9.999826 4.411583 12.189342 2.421707 10.038508 29 C 9.060342 4.946468 10.952172 2.422040 8.678562 30 C 10.041785 5.207866 12.127890 2.794154 9.794216 31 C 11.273836 6.619058 13.399596 4.229326 10.874871 32 H 4.832751 4.221058 4.846772 5.693993 5.970477 33 H 3.238884 3.841736 6.110485 4.618086 3.884570 34 H 2.644494 4.519799 5.146221 5.958084 4.136263 35 H 6.343514 4.880737 5.735010 4.918794 6.513614 36 H 6.019816 5.791749 4.337321 6.413448 6.495757 37 H 6.910554 4.656935 5.955571 5.393410 7.551917 38 H 3.704523 5.656321 5.087193 5.589045 3.184284 39 H 4.595366 7.261744 3.369127 7.389948 4.182178 40 H 4.722689 8.516352 2.161401 9.973854 6.027024 41 H 5.583570 9.420760 2.144272 9.812072 5.308381 42 H 1.080324 6.936092 4.875465 8.214248 3.150689 43 H 7.627249 1.079887 9.814691 2.942649 8.520802 44 H 3.135597 8.553202 5.900969 8.606019 1.080414 45 H 9.184914 2.744486 11.344376 2.162215 9.659795 46 H 7.222611 4.025582 8.807573 2.146609 6.914163 47 H 10.899978 5.074697 13.184834 3.404348 11.001079 48 H 9.327709 5.884761 11.093448 3.405004 8.708006 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803775 6.149496 8.073720 7.527964 8.391102 33 H 5.758184 4.829156 6.832940 6.067820 6.966373 34 H 7.024254 6.363407 8.231587 7.673545 8.518280 35 H 6.212541 4.762673 7.163960 5.943244 7.049104 36 H 7.669838 6.423379 8.738972 7.662080 8.736745 37 H 6.492350 5.654813 7.606834 6.901428 7.786401 38 H 6.948550 5.178322 7.790333 6.254761 7.490010 39 H 8.782991 6.971434 9.664037 8.044327 9.336834 40 H 11.151146 10.207642 12.381905 11.535497 12.558993 41 H 11.193817 9.449403 12.122711 10.524678 11.819563 42 H 9.271663 8.449178 10.384384 9.654657 10.559027 43 H 2.929388 4.299314 4.257796 5.299998 5.282792 44 H 9.813120 8.162606 10.524963 8.998881 10.153798 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280794 3.311162 0.000000 34 H 9.882605 2.593374 1.778221 0.000000 35 H 8.298448 3.058451 4.284260 4.731337 0.000000 36 H 10.024459 2.492503 4.744050 4.530418 1.775871 37 H 9.105291 2.474291 4.898214 4.856639 1.774414 38 H 8.657067 4.034873 2.572957 3.479160 3.481827 39 H 10.487247 4.307477 4.508503 4.617096 3.520615 40 H 13.918440 4.511653 6.141412 4.677969 6.461224 41 H 12.964919 5.797737 6.571336 6.157227 5.546260 42 H 11.839308 4.756530 3.631931 2.540550 6.742432 43 H 6.622689 5.156363 4.672045 5.294030 5.938842 44 H 11.139291 6.907508 4.774856 5.187931 7.120436 45 H 4.583611 6.828070 6.012683 7.077060 6.644729 46 H 4.597285 5.590139 4.284200 5.828435 3.961268 47 H 2.675854 8.947491 7.747444 9.089569 8.163982 48 H 2.675816 8.060186 6.518618 8.176601 6.188615 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815875 0.000000 39 H 3.153443 4.692160 2.393190 0.000000 40 H 4.969704 6.178739 6.022920 4.948357 0.000000 41 H 4.520737 6.287325 4.733356 2.493877 4.298097 42 H 6.245854 7.042950 4.521940 5.253606 4.319427 43 H 6.830310 5.623532 6.644804 8.319557 9.356140 44 H 7.183503 8.308040 3.708109 4.556704 6.825994 45 H 7.949630 6.654917 7.500401 9.294677 11.201855 46 H 5.632085 5.100584 4.219779 5.944614 9.440893 47 H 9.706821 8.492706 8.836578 10.724858 13.291622 48 H 7.932601 7.349229 6.310217 8.009608 11.864295 41 42 43 44 45 41 H 0.000000 42 H 6.041392 0.000000 43 H 10.463961 7.607173 0.000000 44 H 5.538920 4.166622 9.360788 0.000000 45 H 11.637310 9.365411 2.295198 10.335259 0.000000 46 H 8.426308 7.828586 4.766010 7.323478 4.294959 47 H 13.175712 11.237932 4.714523 11.497801 2.454783 48 H 10.460256 10.015585 6.315925 8.905118 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627140 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975943659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554784882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3115. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3115. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2062 123. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003612 -0.000002279 2 9 0.000000408 -0.000002260 -0.000000321 3 9 -0.000000332 0.000002032 0.000000474 4 8 -0.000000285 0.000001665 0.000000633 5 7 0.000000134 -0.000000838 0.000003297 6 7 -0.000000099 -0.000000338 -0.000001699 7 7 -0.000000115 0.000000505 0.000004104 8 7 0.000000346 -0.000000690 0.000005877 9 7 -0.000000322 0.000001982 -0.000000564 10 6 -0.000000009 0.000000209 0.000000125 11 6 0.000000006 -0.000000405 -0.000001807 12 6 0.000000278 -0.000001363 0.000001547 13 6 -0.000000107 0.000000673 0.000000348 14 6 -0.000000273 0.000001205 -0.000003077 15 6 0.000000256 -0.000001141 -0.000001936 16 6 0.000000090 -0.000000531 -0.000000162 17 6 -0.000000433 0.000002371 0.000000548 18 6 0.000000187 -0.000001564 -0.000001757 19 6 -0.000000024 -0.000000114 -0.000000004 20 6 -0.000000452 0.000002872 0.000000666 21 6 0.000000402 -0.000001693 0.000004317 22 6 0.000000499 -0.000003347 -0.000002114 23 6 -0.000000279 0.000001583 0.000000480 24 6 0.000000130 -0.000000827 -0.000001570 25 6 0.000000060 0.000000580 0.000005486 26 6 0.000000340 -0.000001840 -0.000002016 27 6 -0.000000160 0.000000944 -0.000000897 28 6 0.000000177 -0.000001056 -0.000001955 29 6 -0.000000169 0.000001671 -0.000000509 30 6 -0.000000095 0.000000634 -0.000001045 31 6 -0.000000422 0.000001289 -0.000000736 32 1 0.000000181 -0.000001417 -0.000002176 33 1 0.000000306 -0.000001490 0.000001633 34 1 0.000000479 -0.000002575 0.000001102 35 1 -0.000000449 0.000002188 -0.000002746 36 1 -0.000000370 0.000001759 -0.000003066 37 1 -0.000000213 0.000000707 -0.000004476 38 1 -0.000000279 0.000001791 0.000001934 39 1 -0.000000581 0.000003373 0.000000794 40 1 0.000000206 -0.000001137 -0.000000183 41 1 -0.000000713 0.000004223 0.000000950 42 1 0.000000623 -0.000002852 0.000003765 43 1 0.000000715 -0.000004436 -0.000002355 44 1 -0.000000162 0.000001647 0.000006624 45 1 0.000000483 -0.000003141 -0.000002661 46 1 -0.000000335 0.000001679 -0.000000460 47 1 0.000000258 -0.000001883 -0.000002174 48 1 -0.000000538 0.000002966 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000100 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 2.36D-11 DEPred=-5.97D-11 R=-3.96D-01 Trust test=-3.96D-01 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.95865524D-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: 0.68950 0.31050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 -0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.886002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700892 2.596254 2 9 0 -3.549670 -1.000725 1.766281 3 9 0 -6.991793 -0.957099 -1.399274 4 8 0 -0.814827 0.236763 -1.265399 5 7 0 -2.119574 2.019201 0.700750 6 7 0 1.555876 -1.052523 0.249823 7 7 0 -1.849176 2.725831 -0.421501 8 7 0 -3.659159 3.572187 0.623319 9 7 0 8.633504 0.989685 -1.670663 10 6 0 -1.514224 -0.222247 -0.134408 11 6 0 -0.878661 -1.580654 0.289023 12 6 0 -1.367553 0.817621 1.004259 13 6 0 -2.998777 -0.433042 -0.467698 14 6 0 -0.819003 -2.561793 -0.886249 15 6 0 0.489606 -1.408117 0.897905 16 6 0 -3.943029 -0.806587 0.487190 17 6 0 -3.470921 -0.247106 -1.766971 18 6 0 2.659173 -0.984098 1.074753 19 6 0 -5.286094 -0.988991 0.207908 20 6 0 -4.810053 -0.419472 -2.100327 21 6 0 -3.204233 2.529808 1.300451 22 6 0 2.417781 -1.300092 2.383190 23 6 0 -5.695331 -0.787514 -1.100842 24 6 0 3.954253 -0.573952 0.498323 25 6 0 -2.799529 3.644631 -0.422061 26 6 0 5.152433 -0.726738 1.207223 27 6 0 3.990764 -0.016939 -0.785894 28 6 0 6.357917 -0.324205 0.655462 29 6 0 5.190838 0.387098 -1.349248 30 6 0 6.380030 0.235821 -0.627364 31 6 0 7.626266 0.652453 -1.204454 32 1 0 -1.530054 -1.997420 1.061959 33 1 0 -0.313456 1.081800 1.108041 34 1 0 -1.735768 0.429463 1.952761 35 1 0 -0.160524 -2.178916 -1.666698 36 1 0 -1.815211 -2.714706 -1.308008 37 1 0 -0.436358 -3.526944 -0.546304 38 1 0 -1.012989 1.183508 -1.365908 39 1 0 -2.758184 0.034095 -2.532325 40 1 0 -5.982964 -1.275839 0.984934 41 1 0 -5.163933 -0.272697 -3.113424 42 1 0 -3.613657 2.120727 2.212659 43 1 0 3.102716 -1.306899 3.218040 44 1 0 -2.867067 4.390566 -1.200722 45 1 0 5.152902 -1.174371 2.194763 46 1 0 3.064513 0.097409 -1.336225 47 1 0 7.280889 -0.447302 1.210385 48 1 0 5.210524 0.820030 -2.342918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599742 4.266360 6.292705 0.000000 5 N 5.073804 3.507205 6.083337 2.957227 0.000000 6 N 2.560109 5.326249 8.705818 3.094897 4.811211 7 N 5.960554 4.643844 6.400509 2.824447 1.353472 8 N 7.159381 4.714857 5.975932 4.773104 2.188169 9 N 9.347970 12.814212 15.748445 9.486943 11.059483 10 C 3.851028 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372563 2.392343 3.829927 12 C 3.663094 2.940866 6.368569 2.407124 1.449637 13 C 5.014889 2.369896 4.133600 2.419628 2.855130 14 C 3.920833 4.114534 6.398560 2.824126 5.019518 15 C 1.745011 4.151602 7.839118 3.014474 4.311983 16 C 5.234336 1.352219 3.588365 3.734406 3.369818 17 C 6.251446 3.613587 3.610516 2.746004 3.612746 18 C 2.534318 6.247257 9.963066 4.362968 5.656510 19 C 6.542721 2.333202 2.343813 4.864703 4.395334 20 C 7.400211 4.108172 2.353828 4.133954 4.586048 21 C 5.943057 3.577847 5.813144 4.189379 1.340465 22 C 1.715535 6.006719 10.147155 5.111153 5.868211 23 C 7.497853 3.587439 1.341132 4.989543 4.889727 24 C 3.981575 7.622251 11.115916 5.148990 6.607328 25 C 7.097831 5.189498 6.301266 4.032843 2.089274 26 C 4.705541 8.724346 12.422927 6.530727 7.789658 27 C 4.968964 8.021196 11.039778 4.836114 6.610008 28 C 6.079533 9.992591 13.521732 7.446653 8.795536 29 C 6.287212 9.382381 12.256667 6.008132 7.765847 30 C 6.759383 10.288708 13.447101 7.223092 8.785647 31 C 8.190406 11.681602 14.707694 8.451543 10.023931 32 H 2.775221 2.359729 6.080340 3.304500 4.075691 33 H 3.334327 3.904264 7.419160 2.568789 2.075252 34 H 3.346381 2.317424 6.386274 3.352882 2.059637 35 H 4.388038 4.965862 6.944824 2.534691 5.202583 36 H 4.787509 3.923944 5.467587 3.116689 5.151468 37 H 3.827469 4.628449 7.092629 3.850432 5.928582 38 H 5.212869 4.584347 6.350544 0.972470 2.488772 39 H 6.458635 4.491694 4.493296 2.328693 3.847239 40 H 6.949119 2.570430 2.608405 5.836231 5.085650 41 H 8.353039 5.191087 2.597650 4.752837 5.391553 42 H 5.823266 3.153857 5.825022 4.845582 2.128019 43 H 2.452410 6.815834 11.105902 6.150712 6.683712 44 H 8.043823 6.191532 6.756501 4.633568 3.130130 45 H 4.439175 8.714845 12.667199 7.041152 8.082072 46 H 4.898313 7.387751 10.111639 3.882489 5.892139 47 H 6.780116 10.858928 14.518253 8.493414 9.732013 48 H 7.108270 9.845896 12.367101 6.148667 8.026970 6 7 8 9 10 6 N 0.000000 7 N 5.130400 0.000000 8 N 6.980259 2.254773 0.000000 9 N 7.612601 10.698653 12.768759 0.000000 10 C 3.203515 2.980902 4.424096 10.334662 0.000000 11 C 2.491471 4.471304 5.864699 10.046307 1.558366 12 C 3.551485 2.430230 3.603360 10.354030 1.549000 13 C 4.652252 3.361874 4.203365 11.780544 1.536038 14 C 3.034569 5.407052 6.926109 10.128089 2.553835 15 C 1.297454 4.929529 6.487763 8.869615 2.547016 16 C 5.509517 4.205700 4.390077 12.886120 2.574282 17 C 5.475842 3.643995 4.509535 12.167828 2.548439 18 C 1.379295 6.027235 7.802874 6.864820 4.411319 19 C 6.842393 5.099849 4.860435 14.184477 3.864204 20 C 6.815351 4.634456 4.967509 13.524036 3.842684 21 C 6.049425 2.199936 1.323639 12.301687 3.533943 22 C 2.314179 6.502405 7.985327 7.766081 4.791734 23 C 7.380686 5.253380 5.111333 14.449866 4.328415 24 C 2.458250 6.739023 8.670070 5.389328 5.516184 25 C 6.440825 1.321879 1.355371 11.803473 4.085034 26 C 3.736037 7.974679 9.821703 4.831790 6.819003 27 C 2.841448 6.462234 8.566739 4.832301 5.547205 28 C 4.873868 8.821504 10.748242 3.509339 7.912325 29 C 4.224037 7.476108 9.610320 3.509752 6.841418 30 C 5.069689 8.600137 10.652739 2.595174 7.922883 31 C 6.470820 9.731183 11.799424 1.160001 9.244386 32 H 3.327966 4.961007 5.978797 10.940197 2.140744 33 H 2.964164 2.720436 4.198894 9.368978 2.164732 34 H 3.991391 3.305040 3.917086 10.998402 2.197745 35 H 2.808531 5.334661 7.110542 9.347458 2.830012 36 H 4.068650 5.512394 6.830460 11.091874 2.771332 37 H 3.274992 6.411616 7.883661 10.194435 3.500353 38 H 3.769547 1.992454 4.082281 9.653251 1.934936 39 H 5.247114 3.539395 4.825757 11.464125 2.713513 40 H 7.577886 5.922805 5.388338 15.027505 4.725740 41 H 7.554825 5.217780 5.568727 13.929983 4.711417 42 H 6.375446 3.227746 2.152861 12.897767 3.925032 43 H 3.356744 7.350537 8.732755 7.730674 5.807884 44 H 7.161964 2.101103 2.150413 12.002082 4.923947 45 H 4.090995 8.431222 10.131716 5.633759 7.126160 46 H 2.472626 5.647093 7.818034 5.649926 4.744616 47 H 5.836502 9.802547 11.669858 3.492125 8.900177 48 H 4.856461 7.560640 9.749061 3.492492 7.154446 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526763 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900734 3.870975 2.495322 0.000000 16 C 3.166829 3.088444 1.393900 3.837528 4.492079 17 C 3.567251 3.638339 1.394849 3.628515 4.912767 18 C 3.672808 4.411993 5.890264 4.293292 2.217677 19 C 4.447709 4.387822 2.448947 4.860636 5.831849 20 C 4.744806 4.797880 2.438521 4.689563 6.168727 21 C 4.829821 2.528380 3.456449 6.032858 5.414216 22 C 3.915454 4.551364 6.182106 4.770524 2.436310 23 C 5.075540 5.073221 2.792477 5.193524 6.529439 24 C 4.941083 5.523953 7.021230 5.352805 3.585983 25 C 5.612396 3.475188 4.082794 6.531283 6.171789 26 C 6.160061 6.703466 8.326694 6.588483 4.722490 27 C 5.226084 5.710753 7.009142 5.442446 4.126580 28 C 7.353978 7.817180 9.424492 7.674102 5.972497 29 C 6.587473 6.981178 8.277654 6.710330 5.511268 30 C 7.538430 7.938874 9.403982 7.727855 6.302862 31 C 8.919138 9.262531 10.705730 9.041858 7.719960 32 H 1.093361 2.820318 2.635199 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184321 2.624642 34 H 2.746494 1.088993 2.863168 4.224695 3.072737 35 H 2.167598 4.191678 3.541377 1.090545 2.755719 36 H 2.171108 4.245504 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726275 38 H 3.224505 2.424310 2.713553 3.780871 3.754884 39 H 3.755001 3.880102 2.130443 3.634367 4.939088 40 H 5.160534 5.068033 3.424298 5.641054 6.474506 41 H 5.625918 5.705839 3.422496 5.392465 7.024417 42 H 4.988067 2.864141 3.752883 6.272107 5.569388 43 H 4.950297 5.421966 7.181678 5.813762 3.495943 44 H 6.467501 4.458298 4.880765 7.254568 7.021126 45 H 6.338506 6.921103 8.607447 6.861577 4.845907 46 H 4.583224 5.063574 6.148105 4.728164 3.726673 47 H 8.289249 8.742887 10.415743 8.629902 6.866028 48 H 7.054684 7.380697 8.513475 7.064970 6.144480 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796809 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512655 4.146257 6.839445 4.231990 4.779351 22 C 6.655695 7.280758 1.367527 8.011138 8.550965 23 C 2.364904 2.384065 8.635369 1.385963 1.384970 24 C 7.900715 7.769916 1.475711 9.254221 9.142751 25 C 4.684835 4.171950 7.311841 5.296256 4.834845 26 C 9.124267 9.134447 2.510005 10.489531 10.501687 27 C 8.073993 7.529425 2.484057 9.380438 8.907533 28 C 10.313607 10.123250 3.780472 11.671556 11.503347 29 C 9.392812 8.694987 3.763680 10.681033 10.061436 30 C 10.435247 9.928402 4.269681 11.759944 11.305617 31 C 11.782998 11.147789 5.704831 13.092675 12.514537 32 H 2.751526 3.851417 4.310059 3.981730 4.821656 33 H 4.138268 4.472278 3.620161 5.461277 5.724232 34 H 2.923649 4.159917 4.699421 4.202540 5.157465 35 H 4.563974 3.834146 4.110211 5.585833 4.990170 36 H 3.375095 3.006838 5.356554 4.162105 3.855508 37 H 4.556884 4.632056 4.321597 5.525394 5.585747 38 H 3.997447 2.872097 4.913259 5.045402 4.186480 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413927 4.632975 7.091063 4.060347 5.146438 43 H 7.573003 8.317824 2.212376 8.918189 9.575201 44 H 5.569303 4.710974 8.037670 6.064286 5.265069 45 H 9.262129 9.535486 2.740312 10.628010 10.875576 46 H 7.297102 6.558669 2.673345 8.561381 7.928418 47 H 11.252930 11.158233 4.654762 12.618536 12.536047 48 H 9.718175 8.765728 4.630847 10.952545 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888214 0.000000 23 C 4.793371 8.844422 0.000000 24 C 7.843510 2.537863 9.783527 0.000000 25 C 2.091331 7.716219 5.337633 8.016053 0.000000 26 C 8.969261 3.031493 11.090755 1.400543 9.219389 27 C 7.912442 3.763490 9.721801 1.400290 7.723182 28 C 9.999805 4.411583 12.189341 2.421708 10.038502 29 C 9.060316 4.946469 10.952173 2.422041 8.678546 30 C 10.041759 5.207867 12.127890 2.794154 9.794204 31 C 11.273807 6.619059 13.399597 4.229327 10.874855 32 H 4.832758 4.221057 4.846764 5.693994 5.970480 33 H 3.238880 3.841753 6.110490 4.618073 3.884569 34 H 2.644493 4.519801 5.146228 5.958067 4.136263 35 H 6.343517 4.880736 5.735004 4.918802 6.513614 36 H 6.019831 5.791744 4.337317 6.413452 6.495764 37 H 6.910562 4.656922 5.955567 5.393409 7.551920 38 H 3.704530 5.656341 5.087191 5.589053 3.184289 39 H 4.595401 7.261747 3.369127 7.389950 4.182212 40 H 4.722695 8.516350 2.161401 9.973851 6.027016 41 H 5.583614 9.420759 2.144272 9.812073 5.308418 42 H 1.080324 6.936089 4.875503 8.214226 3.150689 43 H 7.627258 1.079887 9.814690 2.942649 8.520826 44 H 3.135597 8.553224 5.900980 8.606021 1.080414 45 H 9.184903 2.744485 11.344375 2.162215 9.659798 46 H 7.222589 4.025584 8.807574 2.146609 6.914150 47 H 10.899958 5.074697 13.184833 3.404348 11.001074 48 H 9.327679 5.884762 11.093449 3.405004 8.707985 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803776 6.149496 8.073721 7.527964 8.391102 33 H 5.758175 4.829133 6.832927 6.067794 6.966352 34 H 7.024240 6.363386 8.231569 7.673522 8.518258 35 H 6.212549 4.762684 7.163969 5.943256 7.049114 36 H 7.669841 6.423387 8.738977 7.662090 8.736753 37 H 6.492349 5.654817 7.606835 6.901434 7.786405 38 H 6.948559 5.178323 7.790339 6.254760 7.490012 39 H 8.782992 6.971437 9.664040 8.044330 9.336837 40 H 11.151143 10.207640 12.381902 11.535494 12.558990 41 H 11.193817 9.449406 12.122713 10.524682 11.819566 42 H 9.271640 8.449152 10.384356 9.654626 10.558996 43 H 2.929387 4.299316 4.257796 5.300000 5.282793 44 H 9.813123 8.162599 10.524962 8.998870 10.153790 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280770 3.311167 0.000000 34 H 9.882582 2.593378 1.778221 0.000000 35 H 8.298459 3.058451 4.284254 4.731334 0.000000 36 H 10.024468 2.492501 4.744051 4.530423 1.775871 37 H 9.105297 2.474292 4.898212 4.856640 1.774414 38 H 8.657067 4.034873 2.572958 3.479161 3.481820 39 H 10.487250 4.307463 4.508509 4.617104 3.520592 40 H 13.918436 4.511654 6.141412 4.677971 6.461231 41 H 12.964924 5.797721 6.571344 6.157238 5.546240 42 H 11.839273 4.756538 3.631926 2.540549 6.742438 43 H 6.622690 5.156361 4.672066 5.294036 5.938840 44 H 11.139280 6.907511 4.774857 5.187931 7.120436 45 H 4.583611 6.828071 6.012681 7.077049 6.644735 46 H 4.597285 5.590138 4.284173 5.828413 3.961279 47 H 2.675854 8.947492 7.747432 9.089552 8.163990 48 H 2.675816 8.060186 6.518588 8.176575 6.188628 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980325 4.815871 0.000000 39 H 3.153420 4.692138 2.393196 0.000000 40 H 4.969717 6.178754 6.022914 4.948357 0.000000 41 H 4.520716 6.287304 4.733358 2.493877 4.298097 42 H 6.245872 7.042961 4.521947 5.253641 4.319442 43 H 6.830303 5.623516 6.644828 8.319562 9.356137 44 H 7.183509 8.308043 3.708114 4.556738 6.825983 45 H 7.949632 6.654914 7.500412 9.294678 11.201852 46 H 5.632095 5.100589 4.219777 5.944617 9.440891 47 H 9.706826 8.492706 8.836586 10.724860 13.291618 48 H 7.932613 7.349237 6.310212 8.009612 11.864292 41 42 43 44 45 41 H 0.000000 42 H 6.041440 0.000000 43 H 10.463961 7.607173 0.000000 44 H 5.538957 4.166622 9.360816 0.000000 45 H 11.637309 9.365392 2.295195 10.335267 0.000000 46 H 8.426312 7.828561 4.766012 7.323469 4.294959 47 H 13.175713 11.237904 4.714522 11.497801 2.454783 48 H 10.460262 10.015551 6.315927 8.905100 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627141 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969572123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548413792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1630 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000003402 -0.000002370 2 9 0.000000385 -0.000002314 -0.000000455 3 9 -0.000000308 0.000002062 0.000000504 4 8 -0.000000243 0.000001675 0.000000611 5 7 0.000000363 -0.000000966 0.000003410 6 7 0.000000263 -0.000000466 -0.000001642 7 7 0.000000221 0.000000719 0.000004138 8 7 0.000000085 -0.000000939 0.000005636 9 7 -0.000000422 0.000001929 -0.000000569 10 6 -0.000000057 0.000000177 0.000000146 11 6 0.000000005 -0.000000351 -0.000001710 12 6 0.000000224 -0.000001317 0.000001482 13 6 -0.000000098 0.000000670 0.000000057 14 6 -0.000000244 0.000001080 -0.000003163 15 6 0.000000124 -0.000001436 -0.000001773 16 6 -0.000000040 -0.000000659 0.000000112 17 6 -0.000000385 0.000002448 0.000000668 18 6 0.000000104 -0.000001572 -0.000001966 19 6 0.000000212 -0.000000206 0.000000164 20 6 -0.000000563 0.000002953 0.000000725 21 6 0.000000269 -0.000001599 0.000004113 22 6 0.000000552 -0.000003164 -0.000002119 23 6 -0.000000327 0.000001611 0.000000208 24 6 0.000000150 -0.000000772 -0.000001528 25 6 -0.000000051 0.000000617 0.000005827 26 6 0.000000253 -0.000001778 -0.000002029 27 6 -0.000000205 0.000000892 -0.000000854 28 6 0.000000110 -0.000001177 -0.000001491 29 6 -0.000000485 0.000001567 -0.000000670 30 6 -0.000000253 0.000000612 -0.000001097 31 6 0.000000085 0.000001429 -0.000000901 32 1 0.000000224 -0.000001345 -0.000002194 33 1 0.000000311 -0.000001535 0.000001622 34 1 0.000000483 -0.000002599 0.000001106 35 1 -0.000000429 0.000002188 -0.000002726 36 1 -0.000000362 0.000001779 -0.000003064 37 1 -0.000000252 0.000000711 -0.000004450 38 1 -0.000000299 0.000001830 0.000001938 39 1 -0.000000554 0.000003478 0.000000836 40 1 0.000000175 -0.000001213 -0.000000206 41 1 -0.000000750 0.000004310 0.000000967 42 1 0.000000587 -0.000002864 0.000003770 43 1 0.000000711 -0.000004360 -0.000002337 44 1 -0.000000107 0.000001633 0.000006630 45 1 0.000000485 -0.000003049 -0.000002671 46 1 -0.000000266 0.000001622 -0.000000454 47 1 0.000000317 -0.000001815 -0.000002172 48 1 -0.000000488 0.000002906 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000127 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.00D-11 DEPred=-3.89D-11 R= 5.15D-01 Trust test= 5.15D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.13570289D-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: 0.48244 0.51756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 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-0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.515136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700879 2.596260 2 9 0 -3.549667 -1.000748 1.766277 3 9 0 -6.991794 -0.957075 -1.399272 4 8 0 -0.814823 0.236757 -1.265395 5 7 0 -2.119571 2.019196 0.700750 6 7 0 1.555877 -1.052531 0.249824 7 7 0 -1.849165 2.725828 -0.421497 8 7 0 -3.659165 3.572172 0.623302 9 7 0 8.633500 0.989690 -1.670668 10 6 0 -1.514222 -0.222253 -0.134406 11 6 0 -0.878659 -1.580660 0.289027 12 6 0 -1.367553 0.817614 1.004262 13 6 0 -2.998775 -0.433045 -0.467698 14 6 0 -0.819003 -2.561801 -0.886244 15 6 0 0.489607 -1.408121 0.897908 16 6 0 -3.943027 -0.806597 0.487188 17 6 0 -3.470921 -0.247092 -1.766967 18 6 0 2.659173 -0.984096 1.074754 19 6 0 -5.286092 -0.988993 0.207906 20 6 0 -4.810054 -0.419449 -2.100323 21 6 0 -3.204241 2.529795 1.300439 22 6 0 2.417780 -1.300076 2.383195 23 6 0 -5.695331 -0.787499 -1.100841 24 6 0 3.954252 -0.573951 0.498322 25 6 0 -2.799523 3.644623 -0.422067 26 6 0 5.152433 -0.726739 1.207221 27 6 0 3.990762 -0.016937 -0.785894 28 6 0 6.357916 -0.324205 0.655458 29 6 0 5.190835 0.387100 -1.349249 30 6 0 6.380027 0.235822 -0.627367 31 6 0 7.626263 0.652455 -1.204458 32 1 0 -1.530053 -1.997424 1.061964 33 1 0 -0.313455 1.081792 1.108048 34 1 0 -1.735772 0.429457 1.952763 35 1 0 -0.160519 -2.178929 -1.666691 36 1 0 -1.815210 -2.714709 -1.308006 37 1 0 -0.436364 -3.526953 -0.546296 38 1 0 -1.012980 1.183503 -1.365902 39 1 0 -2.758184 0.034116 -2.532320 40 1 0 -5.982963 -1.275847 0.984929 41 1 0 -5.163935 -0.272660 -3.113417 42 1 0 -3.613673 2.120712 2.212643 43 1 0 3.102714 -1.306873 3.218045 44 1 0 -2.867057 4.390558 -1.200728 45 1 0 5.152903 -1.174373 2.194760 46 1 0 3.064510 0.097412 -1.336224 47 1 0 7.280890 -0.447303 1.210380 48 1 0 5.210520 0.820033 -2.342919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599734 4.266360 6.292705 0.000000 5 N 5.073790 3.507218 6.083325 2.957226 0.000000 6 N 2.560109 5.326245 8.705821 3.094894 4.811212 7 N 5.960538 4.643859 6.400504 2.824447 1.353472 8 N 7.159370 4.714867 5.975893 4.773097 2.188169 9 N 9.347970 12.814210 15.748440 9.486936 11.059477 10 C 3.851022 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106903 6.372569 2.392344 3.829927 12 C 3.663081 2.940872 6.368563 2.407125 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855128 14 C 3.920838 4.114520 6.398570 2.824128 5.019518 15 C 1.745011 4.151596 7.839122 3.014472 4.311981 16 C 5.234333 1.352219 3.588364 3.734407 3.369822 17 C 6.251448 3.613587 3.610516 2.746004 3.612732 18 C 2.534318 6.247253 9.963067 4.362961 5.656504 19 C 6.542721 2.333202 2.343813 4.864703 4.395333 20 C 7.400215 4.108172 2.353828 4.133955 4.586033 21 C 5.943047 3.577856 5.813112 4.189373 1.340465 22 C 1.715536 6.006714 10.147157 5.111144 5.868198 23 C 7.497855 3.587439 1.341132 4.989543 4.889717 24 C 3.981575 7.622248 11.115916 5.148983 6.607323 25 C 7.097817 5.189511 6.301245 4.032839 2.089274 26 C 4.705542 8.724343 12.422927 6.530720 7.789654 27 C 4.968963 8.021192 11.039775 4.836106 6.610001 28 C 6.079533 9.992589 13.521731 7.446646 8.795531 29 C 6.287211 9.382377 12.256663 6.008125 7.765840 30 C 6.759383 10.288705 13.447099 7.223084 8.785641 31 C 8.190405 11.681599 14.707690 8.451536 10.023926 32 H 2.775222 2.359716 6.080348 3.304500 4.075689 33 H 3.334309 3.904267 7.419154 2.568791 2.075252 34 H 3.346372 2.317429 6.386265 3.352883 2.059637 35 H 4.388038 4.965853 6.944837 2.534697 5.202587 36 H 4.787515 3.923929 5.467599 3.116687 5.151465 37 H 3.827480 4.628429 7.092637 3.850435 5.928581 38 H 5.212856 4.584352 6.350544 0.972470 2.488770 39 H 6.458636 4.491694 4.493296 2.328694 3.847221 40 H 6.949118 2.570430 2.608405 5.836232 5.085652 41 H 8.353044 5.191087 2.597650 4.752838 5.391533 42 H 5.823260 3.153863 5.824981 4.845575 2.128019 43 H 2.452411 6.815828 11.105903 6.150701 6.683694 44 H 8.043807 6.191547 6.756482 4.633563 3.130130 45 H 4.439176 8.714842 12.667201 7.041145 8.082068 46 H 4.898311 7.387746 10.111635 3.882480 5.892131 47 H 6.780117 10.858926 14.518253 8.493407 9.732009 48 H 7.108269 9.845892 12.367095 6.148660 8.026963 6 7 8 9 10 6 N 0.000000 7 N 5.130398 0.000000 8 N 6.980260 2.254773 0.000000 9 N 7.612601 10.698638 12.768755 0.000000 10 C 3.203514 2.980904 4.424089 10.334658 0.000000 11 C 2.491470 4.471305 5.864693 10.046306 1.558366 12 C 3.551487 2.430230 3.603360 10.354029 1.549000 13 C 4.652252 3.361877 4.203351 11.780540 1.536038 14 C 3.034568 5.407055 6.926101 10.128090 2.553835 15 C 1.297455 4.929525 6.487760 8.869615 2.547015 16 C 5.509516 4.205709 4.390070 12.886117 2.574282 17 C 5.475845 3.643986 4.509500 12.167822 2.548439 18 C 1.379295 6.027223 7.802870 6.864820 4.411315 19 C 6.842393 5.099854 4.860419 14.184473 3.864204 20 C 6.815355 4.634445 4.967465 13.524030 3.842684 21 C 6.049427 2.199937 1.323639 12.301687 3.533937 22 C 2.314179 6.502386 7.985317 7.766080 4.791728 23 C 7.380688 5.253377 5.111298 14.449861 4.328414 24 C 2.458250 6.739010 8.670068 5.389327 5.516180 25 C 6.440823 1.321879 1.355371 11.803461 4.085031 26 C 3.736036 7.974667 9.821703 4.831790 6.819000 27 C 2.841449 6.462220 8.566733 4.832301 5.547201 28 C 4.873867 8.821492 10.748242 3.509339 7.912322 29 C 4.224038 7.476094 9.610315 3.509752 6.841414 30 C 5.069689 8.600123 10.652736 2.595174 7.922880 31 C 6.470820 9.731169 11.799422 1.160001 9.244382 32 H 3.327966 4.961008 5.978791 10.940197 2.140744 33 H 2.964167 2.720435 4.198898 9.368978 2.164732 34 H 3.991396 3.305040 3.917086 10.998404 2.197745 35 H 2.808526 5.334667 7.110538 9.347455 2.830015 36 H 4.068648 5.512394 6.830446 11.091872 2.771329 37 H 3.274996 6.411619 7.883653 10.194445 3.500353 38 H 3.769542 1.992454 4.082275 9.653239 1.934936 39 H 5.247118 3.539379 4.825718 11.464119 2.713513 40 H 7.577886 5.922813 5.388329 15.027502 4.725739 41 H 7.554831 5.217765 5.568675 13.929977 4.711417 42 H 6.375451 3.227746 2.152861 12.897773 3.925025 43 H 3.356744 7.350513 8.732742 7.730673 5.807877 44 H 7.161959 2.101102 2.150413 12.002064 4.923944 45 H 4.090993 8.431212 10.131718 5.633760 7.126157 46 H 2.472628 5.647079 7.818024 5.649926 4.744611 47 H 5.836501 9.802535 11.669860 3.492125 8.900174 48 H 4.856462 7.560626 9.749053 3.492492 7.154442 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166826 3.088445 1.393901 3.837523 4.492078 17 C 3.567259 3.638333 1.394849 3.628529 4.912772 18 C 3.672807 4.411989 5.890262 4.293294 2.217676 19 C 4.447709 4.387820 2.448947 4.860636 5.831850 20 C 4.744815 4.797873 2.438521 4.689579 6.168733 21 C 4.829816 2.528380 3.456435 6.032851 5.414215 22 C 3.915454 4.551353 6.182103 4.770529 2.436310 23 C 5.075546 5.073215 2.792477 5.193532 6.529443 24 C 4.941083 5.523951 7.021227 5.352806 3.585983 25 C 5.612393 3.475187 4.082788 6.531280 6.171785 26 C 6.160060 6.703465 8.326692 6.588482 4.722489 27 C 5.226084 5.710750 7.009138 5.442448 4.126581 28 C 7.353977 7.817179 9.424489 7.674102 5.972496 29 C 6.587473 6.981176 8.277650 6.710331 5.511269 30 C 7.538430 7.938873 9.403978 7.727855 6.302862 31 C 8.919138 9.262530 10.705726 9.041860 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184321 2.624640 34 H 2.746494 1.088993 2.863165 4.224695 3.072738 35 H 2.167598 4.191681 3.541382 1.090545 2.755716 36 H 2.171108 4.245502 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224505 2.424309 2.713555 3.780873 3.754879 39 H 3.755011 3.880094 2.130443 3.634387 4.939094 40 H 5.160533 5.068033 3.424298 5.641050 6.474506 41 H 5.625929 5.705830 3.422496 5.392486 7.024424 42 H 4.988061 2.864141 3.752866 6.272098 5.569389 43 H 4.950297 5.421953 7.181674 5.813768 3.495943 44 H 6.467498 4.458297 4.880761 7.254565 7.021121 45 H 6.338505 6.921102 8.607445 6.861575 4.845906 46 H 4.583225 5.063570 6.148100 4.728167 3.726674 47 H 8.289248 8.742887 10.415741 8.629901 6.866028 48 H 7.054684 7.380695 8.513470 7.064973 6.144481 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796809 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512647 4.146227 6.839443 4.231974 4.779315 22 C 6.655692 7.280757 1.367527 8.011137 8.550966 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900713 7.769914 1.475711 9.254219 9.142750 25 C 4.684837 4.171926 7.311831 5.296252 4.834817 26 C 9.124265 9.134445 2.510005 10.489529 10.501687 27 C 8.073989 7.529421 2.484057 9.380435 8.907530 28 C 10.313605 10.123247 3.780472 11.671554 11.503345 29 C 9.392808 8.694982 3.763680 10.681029 10.061432 30 C 10.435244 9.928397 4.269681 11.759941 11.305613 31 C 11.782995 11.147784 5.704831 13.092672 12.514533 32 H 2.751523 3.851426 4.310059 3.981731 4.821667 33 H 4.138269 4.472273 3.620155 5.461275 5.724226 34 H 2.923647 4.159910 4.699422 4.202535 5.157456 35 H 4.563973 3.834164 4.110208 5.585836 4.990188 36 H 3.375088 3.006852 5.356554 4.162104 3.855525 37 H 4.556875 4.632069 4.321606 5.525389 5.585763 38 H 3.997451 2.872095 4.913247 5.045404 4.186478 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647525 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413913 4.632944 7.091066 4.060323 5.146399 43 H 7.573000 8.317822 2.212376 8.918187 9.575200 44 H 5.569307 4.710952 8.037658 6.064285 5.265042 45 H 9.262128 9.535485 2.740312 10.628010 10.875577 46 H 7.297097 6.558664 2.673345 8.561377 7.928414 47 H 11.252929 11.158231 4.654762 12.618535 12.536046 48 H 9.718171 8.765722 4.630847 10.952541 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888207 0.000000 23 C 4.793341 8.844423 0.000000 24 C 7.843510 2.537863 9.783526 0.000000 25 C 2.091330 7.716203 5.337616 8.016044 0.000000 26 C 8.969264 3.031494 11.090754 1.400543 9.219381 27 C 7.912439 3.763488 9.721798 1.400290 7.723170 28 C 9.999808 4.411584 12.189340 2.421707 10.038493 29 C 9.060314 4.946467 10.952169 2.422040 8.678534 30 C 10.041760 5.207866 12.127887 2.794154 9.794193 31 C 11.273807 6.619058 13.399593 4.229327 10.874844 32 H 4.832752 4.221058 4.846771 5.693994 5.970477 33 H 3.238883 3.841737 6.110485 4.618071 3.884570 34 H 2.644494 4.519796 5.146221 5.958070 4.136263 35 H 6.343515 4.880736 5.735016 4.918798 6.513615 36 H 6.019818 5.791749 4.337326 6.413451 6.495757 37 H 6.910555 4.656934 5.955574 5.393418 7.551917 38 H 3.704524 5.656325 5.087192 5.589041 3.184285 39 H 4.595369 7.261746 3.369127 7.389948 4.182181 40 H 4.722685 8.516350 2.161401 9.973850 6.027018 41 H 5.583573 9.420761 2.144272 9.812073 5.308382 42 H 1.080324 6.936087 4.875466 8.214231 3.150689 43 H 7.627248 1.079887 9.814690 2.942649 8.520805 44 H 3.135597 8.553206 5.900965 8.606008 1.080414 45 H 9.184907 2.744487 11.344375 2.162215 9.659792 46 H 7.222583 4.025582 8.807570 2.146609 6.914136 47 H 10.899963 5.074697 13.184832 3.404348 11.001066 48 H 9.327676 5.884761 11.093444 3.405004 8.707971 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803775 6.149496 8.073720 7.527964 8.391102 33 H 5.758173 4.829131 6.832925 6.067794 6.966351 34 H 7.024243 6.363387 8.231573 7.673524 8.518261 35 H 6.212543 4.762682 7.163964 5.943254 7.049111 36 H 7.669840 6.423385 8.738975 7.662088 8.736751 37 H 6.492356 5.654827 7.606843 6.901444 7.786414 38 H 6.948547 5.178310 7.790327 6.254747 7.490000 39 H 8.782991 6.971433 9.664037 8.044325 9.336832 40 H 11.151142 10.207637 12.381901 11.535491 12.558988 41 H 11.193818 9.449404 12.122712 10.524678 11.819563 42 H 9.271648 8.449153 10.384365 9.654628 10.559001 43 H 2.929388 4.299313 4.257796 5.299997 5.282791 44 H 9.813112 8.162584 10.524949 8.998853 10.153775 45 H 1.084255 3.402137 2.131734 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280770 3.311164 0.000000 34 H 9.882585 2.593375 1.778221 0.000000 35 H 8.298456 3.058451 4.284257 4.731336 0.000000 36 H 10.024467 2.492503 4.744049 4.530420 1.775871 37 H 9.105306 2.474290 4.898213 4.856638 1.774414 38 H 8.657055 4.034873 2.572957 3.479160 3.481826 39 H 10.487245 4.307474 4.508503 4.617097 3.520617 40 H 13.918434 4.511653 6.141411 4.677969 6.461230 41 H 12.964920 5.797734 6.571336 6.157228 5.546265 42 H 11.839279 4.756530 3.631931 2.540550 6.742434 43 H 6.622688 5.156363 4.672047 5.294028 5.938840 44 H 11.139264 6.907508 4.774857 5.187931 7.120437 45 H 4.583612 6.828070 6.012678 7.077053 6.644727 46 H 4.597285 5.590138 4.284171 5.828412 3.961281 47 H 2.675854 8.947492 7.747431 9.089556 8.163984 48 H 2.675816 8.060187 6.518588 8.176576 6.188628 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980325 4.815874 0.000000 39 H 3.153439 4.692158 2.393190 0.000000 40 H 4.969713 6.178744 6.022918 4.948357 0.000000 41 H 4.520738 6.287326 4.733355 2.493877 4.298097 42 H 6.245858 7.042951 4.521941 5.253610 4.319424 43 H 6.830309 5.623531 6.644809 8.319560 9.356137 44 H 7.183502 8.308040 3.708110 4.556707 6.825988 45 H 7.949630 6.654918 7.500401 9.294678 11.201853 46 H 5.632094 5.100601 4.219763 5.944612 9.440887 47 H 9.706824 8.492713 8.836574 10.724858 13.291618 48 H 7.932611 7.349248 6.310200 8.009605 11.864288 41 42 43 44 45 41 H 0.000000 42 H 6.041396 0.000000 43 H 10.463962 7.607169 0.000000 44 H 5.538919 4.166622 9.360793 0.000000 45 H 11.637310 9.365402 2.295200 10.335258 0.000000 46 H 8.426309 7.828558 4.766009 7.323452 4.294959 47 H 13.175712 11.237915 4.714524 11.497789 2.454783 48 H 10.460256 10.015552 6.315924 8.905082 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627141 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8980409086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8559250223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3210 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1629 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000003567 -0.000002253 2 9 0.000000412 -0.000002295 -0.000000334 3 9 -0.000000335 0.000002018 0.000000462 4 8 -0.000000291 0.000001646 0.000000639 5 7 0.000000244 -0.000000885 0.000003307 6 7 -0.000000024 -0.000000347 -0.000001678 7 7 -0.000000136 0.000000550 0.000004192 8 7 0.000000292 -0.000000670 0.000005788 9 7 -0.000000307 0.000001944 -0.000000585 10 6 -0.000000003 0.000000224 0.000000113 11 6 0.000000014 -0.000000449 -0.000001826 12 6 0.000000275 -0.000001335 0.000001582 13 6 -0.000000081 0.000000653 0.000000385 14 6 -0.000000283 0.000001219 -0.000003052 15 6 0.000000183 -0.000001190 -0.000001930 16 6 0.000000103 -0.000000542 -0.000000157 17 6 -0.000000455 0.000002395 0.000000521 18 6 0.000000319 -0.000001552 -0.000001728 19 6 -0.000000020 -0.000000145 -0.000000001 20 6 -0.000000454 0.000002896 0.000000663 21 6 0.000000376 -0.000001683 0.000004239 22 6 0.000000482 -0.000003297 -0.000002227 23 6 -0.000000281 0.000001592 0.000000470 24 6 0.000000076 -0.000000812 -0.000001573 25 6 0.000000074 0.000000606 0.000005516 26 6 0.000000251 -0.000001762 -0.000002019 27 6 -0.000000157 0.000000846 -0.000000826 28 6 0.000000197 -0.000001030 -0.000001862 29 6 -0.000000243 0.000001610 -0.000000598 30 6 -0.000000127 0.000000597 -0.000001019 31 6 -0.000000362 0.000001342 -0.000000756 32 1 0.000000167 -0.000001410 -0.000002182 33 1 0.000000294 -0.000001483 0.000001633 34 1 0.000000482 -0.000002583 0.000001111 35 1 -0.000000440 0.000002192 -0.000002762 36 1 -0.000000380 0.000001761 -0.000003074 37 1 -0.000000213 0.000000709 -0.000004478 38 1 -0.000000274 0.000001794 0.000001935 39 1 -0.000000590 0.000003397 0.000000792 40 1 0.000000211 -0.000001158 -0.000000180 41 1 -0.000000710 0.000004240 0.000000957 42 1 0.000000605 -0.000002896 0.000003787 43 1 0.000000711 -0.000004428 -0.000002351 44 1 -0.000000159 0.000001653 0.000006637 45 1 0.000000489 -0.000003077 -0.000002640 46 1 -0.000000300 0.000001641 -0.000000481 47 1 0.000000259 -0.000001834 -0.000002158 48 1 -0.000000517 0.000002906 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000041 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 4.55D-12 DEPred=-3.52D-11 R=-1.29D-01 Trust test=-1.29D-01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.98173697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936205D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13886 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84333 0.00000 0.00000 -0.00001 -0.00001 -2.84334 D6 -0.75757 -0.00000 0.00000 -0.00001 -0.00001 -0.75758 D7 1.35557 0.00000 0.00000 -0.00000 -0.00000 1.35557 D8 3.03745 0.00000 0.00000 0.00001 0.00001 3.03746 D9 0.00980 0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00001 0.00001 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3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D30 -0.92145 0.00000 0.00000 0.00000 0.00000 -0.92145 D31 1.25031 0.00000 0.00000 0.00000 0.00000 1.25031 D32 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98723 D33 -2.99227 0.00000 0.00000 0.00000 0.00000 -2.99227 D34 -0.82051 0.00000 0.00000 0.00000 0.00000 -0.82051 D35 1.22513 0.00000 0.00000 0.00000 0.00000 1.22513 D36 1.17458 -0.00000 0.00000 -0.00000 -0.00000 1.17458 D37 -2.93685 0.00000 0.00000 -0.00000 -0.00000 -2.93685 D38 -0.89120 -0.00000 0.00000 -0.00000 -0.00000 -0.89120 D39 1.23003 0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 -0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 -0.00000 0.00000 0.00000 0.00000 1.20069 D44 -0.90652 0.00000 0.00000 0.00000 0.00000 -0.90652 D45 -0.88812 -0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20370 0.00000 0.00000 0.00000 0.00000 1.20370 D48 -3.07180 0.00000 0.00000 0.00001 0.00001 -3.07179 D49 0.06329 0.00000 0.00000 0.00001 0.00001 0.06330 D50 1.14850 0.00000 0.00000 0.00001 0.00001 1.14851 D51 -1.99960 0.00000 0.00000 0.00001 0.00001 -1.99959 D52 -0.97020 0.00000 0.00000 0.00001 0.00001 -0.97019 D53 2.16488 0.00000 0.00000 0.00001 0.00001 2.16490 D54 1.11856 -0.00000 0.00000 -0.00001 -0.00001 1.11855 D55 -0.98383 -0.00000 0.00000 -0.00001 -0.00001 -0.98384 D56 -3.07148 -0.00000 0.00000 -0.00001 -0.00001 -3.07149 D57 -1.07260 0.00000 0.00000 -0.00001 -0.00001 -1.07261 D58 3.10819 0.00000 0.00000 -0.00001 -0.00001 3.10818 D59 1.02054 0.00000 0.00000 -0.00001 -0.00001 1.02053 D60 -3.12418 -0.00000 0.00000 -0.00001 -0.00001 -3.12418 D61 1.05661 -0.00000 0.00000 -0.00001 -0.00001 1.05661 D62 -1.03104 -0.00000 0.00000 -0.00001 -0.00001 -1.03104 D63 1.92995 -0.00000 0.00000 0.00000 0.00000 1.92995 D64 -1.22239 0.00000 0.00000 -0.00000 -0.00000 -1.22239 D65 -2.17093 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92617 -0.00000 0.00000 -0.00005 -0.00005 -2.92622 D90 0.21705 -0.00000 0.00000 -0.00005 -0.00005 0.21700 D91 0.23008 -0.00000 0.00000 -0.00005 -0.00005 0.23003 D92 -2.90989 -0.00000 0.00000 -0.00005 -0.00005 -2.90994 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00000 -0.00000 0.02399 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.974499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700887 2.596252 2 9 0 -3.549674 -1.000738 1.766275 3 9 0 -6.991789 -0.957102 -1.399289 4 8 0 -0.814826 0.236776 -1.265391 5 7 0 -2.119581 2.019200 0.700765 6 7 0 1.555877 -1.052520 0.249822 7 7 0 -1.849184 2.725837 -0.421481 8 7 0 -3.659169 3.572184 0.623341 9 7 0 8.633510 0.989661 -1.670675 10 6 0 -1.514225 -0.222242 -0.134405 11 6 0 -0.878659 -1.580650 0.289020 12 6 0 -1.367559 0.817620 1.004269 13 6 0 -2.998776 -0.433039 -0.467699 14 6 0 -0.819000 -2.561783 -0.886257 15 6 0 0.489607 -1.408113 0.897902 16 6 0 -3.943030 -0.806593 0.487184 17 6 0 -3.470919 -0.247096 -1.766972 18 6 0 2.659174 -0.984095 1.074752 19 6 0 -5.286094 -0.988999 0.207897 20 6 0 -4.810049 -0.419464 -2.100333 21 6 0 -3.204242 2.529802 1.300467 22 6 0 2.417781 -1.300086 2.383190 23 6 0 -5.695328 -0.787515 -1.100853 24 6 0 3.954255 -0.573953 0.498321 25 6 0 -2.799538 3.644635 -0.422038 26 6 0 5.152430 -0.726699 1.207239 27 6 0 3.990773 -0.016984 -0.785915 28 6 0 6.357915 -0.324172 0.655475 29 6 0 5.190848 0.387047 -1.349272 30 6 0 6.380034 0.235809 -0.627371 31 6 0 7.626271 0.652434 -1.204464 32 1 0 -1.530052 -1.997421 1.061954 33 1 0 -0.313462 1.081800 1.108054 34 1 0 -1.735774 0.429456 1.952768 35 1 0 -0.160522 -2.178901 -1.666704 36 1 0 -1.815207 -2.714696 -1.308017 37 1 0 -0.436352 -3.526934 -0.546316 38 1 0 -1.012991 1.183521 -1.365896 39 1 0 -2.758181 0.034111 -2.532324 40 1 0 -5.982965 -1.275853 0.984920 41 1 0 -5.163926 -0.272684 -3.113430 42 1 0 -3.613667 2.120715 2.212673 43 1 0 3.102715 -1.306895 3.218040 44 1 0 -2.867077 4.390574 -1.200695 45 1 0 5.152896 -1.174294 2.194795 46 1 0 3.064526 0.097334 -1.336260 47 1 0 7.280883 -0.447237 1.210412 48 1 0 5.210538 0.819943 -2.342957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447646 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599737 4.266360 6.292705 0.000000 5 N 5.073798 3.507207 6.083339 2.957227 0.000000 6 N 2.560109 5.326252 8.705818 3.094897 4.811217 7 N 5.960547 4.643845 6.400510 2.824447 1.353472 8 N 7.159375 4.714859 5.975936 4.773106 2.188169 9 N 9.347972 12.814221 15.748444 9.486946 11.059505 10 C 3.851025 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106911 6.372562 2.392343 3.829928 12 C 3.663088 2.940868 6.368570 2.407125 1.449637 13 C 5.014888 2.369896 4.133600 2.419628 2.855131 14 C 3.920836 4.114531 6.398557 2.824127 5.019518 15 C 1.745011 4.151604 7.839118 3.014472 4.311983 16 C 5.234337 1.352219 3.588365 3.734407 3.369820 17 C 6.251445 3.613587 3.610516 2.746005 3.612747 18 C 2.534319 6.247261 9.963067 4.362967 5.656514 19 C 6.542723 2.333202 2.343813 4.864703 4.395336 20 C 7.400211 4.108172 2.353828 4.133955 4.586049 21 C 5.943051 3.577849 5.813148 4.189380 1.340465 22 C 1.715535 6.006722 10.147156 5.111148 5.868208 23 C 7.497854 3.587439 1.341132 4.989543 4.889728 24 C 3.981576 7.622257 11.115916 5.148990 6.607338 25 C 7.097825 5.189500 6.301267 4.032844 2.089274 26 C 4.705541 8.724347 12.422928 6.530722 7.789649 27 C 4.968966 8.021208 11.039779 4.836122 6.610045 28 C 6.079533 9.992594 13.521732 7.446650 8.795532 29 C 6.287214 9.382393 12.256667 6.008140 7.765884 30 C 6.759384 10.288716 13.447101 7.223094 8.785664 31 C 8.190407 11.681610 14.707693 8.451545 10.023951 32 H 2.775222 2.359728 6.080341 3.304500 4.075690 33 H 3.334319 3.904265 7.419160 2.568789 2.075252 34 H 3.346376 2.317426 6.386276 3.352883 2.059638 35 H 4.388040 4.965860 6.944819 2.534692 5.202584 36 H 4.787511 3.923939 5.467583 3.116691 5.151468 37 H 3.827474 4.628446 7.092626 3.850432 5.928582 38 H 5.212863 4.584347 6.350544 0.972470 2.488773 39 H 6.458633 4.491695 4.493296 2.328694 3.847239 40 H 6.949121 2.570430 2.608405 5.836232 5.085652 41 H 8.353039 5.191087 2.597651 4.752838 5.391554 42 H 5.823261 3.153860 5.825026 4.845582 2.128019 43 H 2.452409 6.815837 11.105903 6.150708 6.683708 44 H 8.043816 6.191534 6.756503 4.633569 3.130130 45 H 4.439174 8.714842 12.667201 7.041145 8.082045 46 H 4.898316 7.387768 10.111641 3.882505 5.892199 47 H 6.780116 10.858928 14.518253 8.493409 9.731998 48 H 7.108273 9.845912 12.367101 6.148679 8.027024 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980266 2.254773 0.000000 9 N 7.612601 10.698675 12.768785 0.000000 10 C 3.203517 2.980902 4.424096 10.334668 0.000000 11 C 2.491471 4.471304 5.864700 10.046306 1.558366 12 C 3.551491 2.430230 3.603361 10.354047 1.549000 13 C 4.652254 3.361874 4.203367 11.780548 1.536038 14 C 3.034566 5.407052 6.926110 10.128079 2.553835 15 C 1.297454 4.929529 6.487764 8.869615 2.547016 16 C 5.509519 4.205701 4.390080 12.886125 2.574282 17 C 5.475842 3.643995 4.509538 12.167827 2.548439 18 C 1.379296 6.027238 7.802878 6.864821 4.411320 19 C 6.842394 5.099850 4.860439 14.184480 3.864205 20 C 6.815350 4.634456 4.967512 13.524034 3.842684 21 C 6.049432 2.199936 1.323639 12.301711 3.533944 22 C 2.314179 6.502401 7.985324 7.766083 4.791733 23 C 7.380686 5.253381 5.111336 14.449867 4.328415 24 C 2.458250 6.739032 8.670081 5.389328 5.516187 25 C 6.440831 1.321879 1.355371 11.803498 4.085034 26 C 3.736041 7.974668 9.821691 4.831790 6.819001 27 C 2.841444 6.462273 8.566781 4.832302 5.547216 28 C 4.873870 8.821500 10.748236 3.509339 7.912325 29 C 4.224034 7.476148 9.610364 3.509752 6.841428 30 C 5.069689 8.600155 10.652759 2.595174 7.922888 31 C 6.470819 9.731203 11.799448 1.160001 9.244391 32 H 3.327966 4.961007 5.978797 10.940197 2.140744 33 H 2.964172 2.720437 4.198894 9.368998 2.164732 34 H 3.991397 3.305040 3.917086 10.998419 2.197746 35 H 2.808528 5.334661 7.110543 9.347448 2.830012 36 H 4.068648 5.512395 6.830461 11.091865 2.771332 37 H 3.274987 6.411616 7.883662 10.194421 3.500353 38 H 3.769550 1.992455 4.082282 9.653261 1.934936 39 H 5.247113 3.539395 4.825759 11.464123 2.713514 40 H 7.577888 5.922806 5.388342 15.027510 4.725740 41 H 7.554824 5.217780 5.568730 13.929978 4.711417 42 H 6.375452 3.227746 2.152861 12.897791 3.925032 43 H 3.356744 7.350533 8.732751 7.730679 5.807882 44 H 7.161969 2.101103 2.150413 12.002108 4.923947 45 H 4.091001 8.431195 10.131683 5.633758 7.126155 46 H 2.472618 5.647158 7.818100 5.649926 4.744634 47 H 5.836505 9.802530 11.669839 3.492125 8.900174 48 H 4.856456 7.560700 9.749126 3.492492 7.154460 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526763 2.528183 0.000000 14 C 1.532141 3.910929 3.075413 0.000000 15 C 1.507534 2.900735 3.870976 2.495321 0.000000 16 C 3.166828 3.088445 1.393900 3.837525 4.492080 17 C 3.567251 3.638340 1.394849 3.628513 4.912767 18 C 3.672808 4.411998 5.890265 4.293291 2.217677 19 C 4.447709 4.387823 2.448947 4.860633 5.831850 20 C 4.744806 4.797881 2.438521 4.689561 6.168727 21 C 4.829821 2.528380 3.456451 6.032858 5.414217 22 C 3.915454 4.551362 6.182106 4.770525 2.436309 23 C 5.075540 5.073222 2.792477 5.193521 6.529440 24 C 4.941083 5.523962 7.021232 5.352801 3.585983 25 C 5.612396 3.475188 4.082794 6.531283 6.171789 26 C 6.160065 6.703460 8.326693 6.588492 4.722493 27 C 5.226079 5.710783 7.009148 5.442424 4.126578 28 C 7.353981 7.817179 9.424491 7.674108 5.972499 29 C 6.587469 6.981207 8.277660 6.710309 5.511267 30 C 7.538429 7.938888 9.403985 7.727847 6.302862 31 C 8.919137 9.262546 10.705733 9.041850 7.719960 32 H 1.093361 2.820316 2.635200 2.149331 2.110265 33 H 2.842342 1.091642 3.462463 4.184321 2.624643 34 H 2.746494 1.088993 2.863169 4.224695 3.072739 35 H 2.167598 4.191679 3.541375 1.090545 2.755719 36 H 2.171107 4.245504 2.704242 1.092562 3.447521 37 H 2.163665 4.706018 4.018008 1.092473 2.726274 38 H 3.224505 2.424311 2.713553 3.780871 3.754883 39 H 3.755001 3.880103 2.130443 3.634367 4.939087 40 H 5.160534 5.068035 3.424298 5.641051 6.474507 41 H 5.625918 5.705840 3.422496 5.392463 7.024416 42 H 4.988067 2.864140 3.752885 6.272106 5.569390 43 H 4.950297 5.421964 7.181677 5.813763 3.495943 44 H 6.467502 4.458299 4.880766 7.254568 7.021126 45 H 6.338514 6.921084 8.607444 6.861599 4.845913 46 H 4.583216 5.063622 6.148116 4.728126 3.726669 47 H 8.289253 8.742878 10.415741 8.629915 6.866031 48 H 7.054677 7.380737 8.513483 7.064939 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630675 6.796808 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512658 4.146259 6.839450 4.231994 4.779354 22 C 6.655696 7.280756 1.367527 8.011139 8.550964 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769916 1.475711 9.254223 9.142750 25 C 4.684836 4.171951 7.311844 5.296257 4.834846 26 C 9.124268 9.134446 2.510006 10.489531 10.501686 27 C 8.074001 7.529426 2.484057 9.380444 8.907533 28 C 10.313608 10.123248 3.780473 11.671557 11.503346 29 C 9.392820 8.694988 3.763681 10.681039 10.061436 30 C 10.435252 9.928401 4.269682 11.759947 11.305616 31 C 11.783003 11.147789 5.704832 13.092679 12.514536 32 H 2.751526 3.851418 4.310059 3.981730 4.821658 33 H 4.138269 4.472278 3.620166 5.461278 5.724232 34 H 2.923651 4.159918 4.699427 4.202542 5.157466 35 H 4.563971 3.834143 4.110210 5.585829 4.990166 36 H 3.375090 3.006837 5.356553 4.162100 3.855507 37 H 4.556881 4.632055 4.321595 5.525391 5.585746 38 H 3.997447 2.872096 4.913260 5.045401 4.186479 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163302 8.902128 3.399889 1.083115 42 H 3.413931 4.632978 7.091068 4.060352 5.146441 43 H 7.573005 8.317823 2.212377 8.918191 9.575200 44 H 5.569304 4.710974 8.037673 6.064287 5.265069 45 H 9.262128 9.535485 2.740314 10.628010 10.875576 46 H 7.297114 6.558672 2.673345 8.561389 7.928418 47 H 11.252930 11.158231 4.654762 12.618536 12.536046 48 H 9.718185 8.765730 4.630847 10.952553 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888212 0.000000 23 C 4.793374 8.844423 0.000000 24 C 7.843520 2.537864 9.783528 0.000000 25 C 2.091331 7.716216 5.337635 8.016063 0.000000 26 C 8.969251 3.031492 11.090755 1.400543 9.219377 27 C 7.912481 3.763493 9.721803 1.400290 7.723224 28 C 9.999801 4.411583 12.189341 2.421708 10.038496 29 C 9.060356 4.946472 10.952175 2.422041 8.678590 30 C 10.041778 5.207869 12.127891 2.794155 9.794223 31 C 11.273829 6.619061 13.399597 4.229327 10.874878 32 H 4.832757 4.221057 4.846765 5.693994 5.970479 33 H 3.238880 3.841750 6.110490 4.618084 3.884569 34 H 2.644494 4.519801 5.146230 5.958077 4.136264 35 H 6.343518 4.880738 5.735000 4.918799 6.513615 36 H 6.019831 5.791745 4.337313 6.413449 6.495765 37 H 6.910563 4.656923 5.955565 5.393403 7.551921 38 H 3.704531 5.656336 5.087191 5.589056 3.184290 39 H 4.595403 7.261744 3.369127 7.389949 4.182212 40 H 4.722698 8.516353 2.161401 9.973855 6.027018 41 H 5.583617 9.420757 2.144273 9.812071 5.308419 42 H 1.080324 6.936088 4.875507 8.214236 3.150689 43 H 7.627256 1.079887 9.814690 2.942651 8.520822 44 H 3.135597 8.553220 5.900981 8.606030 1.080414 45 H 9.184874 2.744480 11.344376 2.162215 9.659767 46 H 7.222651 4.025589 8.807577 2.146609 6.914217 47 H 10.899942 5.074695 13.184832 3.404348 11.001055 48 H 9.327738 5.884767 11.093451 3.405004 8.708050 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803779 6.149493 8.073723 7.527961 8.391102 33 H 5.758167 4.829170 6.832924 6.067830 6.966368 34 H 7.024234 6.363414 8.231569 7.673550 8.518272 35 H 6.212560 4.762659 7.163976 5.943232 7.049106 36 H 7.669851 6.423367 8.738983 7.662070 8.736746 37 H 6.492362 5.654785 7.606843 6.901403 7.786394 38 H 6.948552 5.178344 7.790335 6.254779 7.490020 39 H 8.782991 6.971436 9.664037 8.044329 9.336835 40 H 11.151144 10.207647 12.381904 11.535501 12.558994 41 H 11.193816 9.449403 12.122711 10.524678 11.819563 42 H 9.271630 8.449189 10.384353 9.654664 10.559014 43 H 2.929383 4.299323 4.257795 5.300007 5.282797 44 H 9.813110 8.162642 10.524955 8.998915 10.153809 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280789 3.311166 0.000000 34 H 9.882597 2.593377 1.778220 0.000000 35 H 8.298450 3.058451 4.284256 4.731335 0.000000 36 H 10.024460 2.492500 4.744051 4.530422 1.775870 37 H 9.105283 2.474292 4.898212 4.856639 1.774414 38 H 8.657076 4.034873 2.572959 3.479161 3.481820 39 H 10.487248 4.307465 4.508509 4.617105 3.520590 40 H 13.918441 4.511654 6.141413 4.677974 6.461226 41 H 12.964920 5.797723 6.571344 6.157239 5.546236 42 H 11.839294 4.756537 3.631925 2.540549 6.742438 43 H 6.622694 5.156361 4.672063 5.294035 5.938841 44 H 11.139303 6.907510 4.774857 5.187932 7.120436 45 H 4.583611 6.828079 6.012656 7.077031 6.644759 46 H 4.597285 5.590132 4.284233 5.828456 3.961233 47 H 2.675854 8.947496 7.747420 9.089543 8.164004 48 H 2.675816 8.060181 6.518637 8.176613 6.188592 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980326 4.815871 0.000000 39 H 3.153422 4.692138 2.393195 0.000000 40 H 4.969711 6.178750 6.022914 4.948357 0.000000 41 H 4.520714 6.287302 4.733357 2.493876 4.298097 42 H 6.245872 7.042960 4.521947 5.253643 4.319447 43 H 6.830303 5.623517 6.644823 8.319560 9.356140 44 H 7.183510 8.308043 3.708115 4.556738 6.825985 45 H 7.949653 6.654946 7.500398 9.294677 11.201853 46 H 5.632060 5.100537 4.219814 5.944618 9.440901 47 H 9.706838 8.492724 8.836576 10.724858 13.291618 48 H 7.932583 7.349193 6.310242 8.009611 11.864301 41 42 43 44 45 41 H 0.000000 42 H 6.041443 0.000000 43 H 10.463960 7.607171 0.000000 44 H 5.538957 4.166622 9.360811 0.000000 45 H 11.637310 9.365363 2.295181 10.335235 0.000000 46 H 8.426309 7.828618 4.766022 7.323538 4.294959 47 H 13.175711 11.237888 4.714517 11.497781 2.454782 48 H 10.460257 10.015606 6.315936 8.905169 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833792 0.0627139 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8965186414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544028234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000003391 -0.000002568 2 9 0.000000323 -0.000002221 -0.000000583 3 9 -0.000000396 0.000002049 0.000000492 4 8 -0.000000313 0.000001702 0.000000591 5 7 0.000000318 -0.000000950 0.000003270 6 7 0.000000103 -0.000000489 -0.000001387 7 7 0.000000108 0.000000430 0.000004149 8 7 0.000000124 -0.000000854 0.000005542 9 7 -0.000000456 0.000001987 -0.000000555 10 6 -0.000000122 0.000000046 0.000000431 11 6 0.000000124 -0.000000210 -0.000001557 12 6 0.000000198 -0.000001257 0.000001362 13 6 -0.000000231 0.000000722 -0.000000201 14 6 -0.000000242 0.000001024 -0.000003230 15 6 0.000000180 -0.000001457 -0.000001779 16 6 0.000000223 -0.000000619 0.000000323 17 6 -0.000000262 0.000002444 0.000000849 18 6 0.000000082 -0.000001458 -0.000002093 19 6 0.000000153 -0.000000155 0.000000177 20 6 -0.000000529 0.000002893 0.000000683 21 6 0.000000549 -0.000001673 0.000004159 22 6 0.000000680 -0.000003288 -0.000002102 23 6 -0.000000285 0.000001622 0.000000188 24 6 0.000000144 -0.000000806 -0.000001567 25 6 -0.000000081 0.000000656 0.000005967 26 6 0.000000326 -0.000001803 -0.000002133 27 6 -0.000000202 0.000000988 -0.000000890 28 6 0.000000032 -0.000001216 -0.000001569 29 6 -0.000000475 0.000001571 -0.000000516 30 6 -0.000000119 0.000000699 -0.000001164 31 6 -0.000000016 0.000001326 -0.000000841 32 1 0.000000284 -0.000001348 -0.000002213 33 1 0.000000268 -0.000001543 0.000001633 34 1 0.000000478 -0.000002564 0.000001019 35 1 -0.000000441 0.000002171 -0.000002707 36 1 -0.000000374 0.000001759 -0.000003081 37 1 -0.000000247 0.000000694 -0.000004475 38 1 -0.000000281 0.000001916 0.000001885 39 1 -0.000000553 0.000003422 0.000000830 40 1 0.000000156 -0.000001190 -0.000000179 41 1 -0.000000769 0.000004273 0.000000950 42 1 0.000000532 -0.000002806 0.000003854 43 1 0.000000786 -0.000004373 -0.000002290 44 1 -0.000000125 0.000001629 0.000006615 45 1 0.000000486 -0.000003148 -0.000002633 46 1 -0.000000261 0.000001669 -0.000000423 47 1 0.000000314 -0.000001869 -0.000002193 48 1 -0.000000503 0.000002997 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006615 RMS 0.000001831 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 0.000000072 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 7.73D-12 DEPred=-1.97D-11 R=-3.92D-01 Trust test=-3.92D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.08739787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91082 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 -0.00000 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-0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.260391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700899 2.596257 2 9 0 -3.549660 -1.000734 1.766284 3 9 0 -6.991804 -0.957048 -1.399248 4 8 0 -0.814822 0.236733 -1.265408 5 7 0 -2.119550 2.019191 0.700733 6 7 0 1.555873 -1.052544 0.249824 7 7 0 -1.849146 2.725814 -0.421521 8 7 0 -3.659138 3.572173 0.623280 9 7 0 8.633483 0.989746 -1.670647 10 6 0 -1.514219 -0.222266 -0.134413 11 6 0 -0.878663 -1.580675 0.289026 12 6 0 -1.367538 0.817607 1.004248 13 6 0 -2.998774 -0.433050 -0.467697 14 6 0 -0.819011 -2.561822 -0.886240 15 6 0 0.489604 -1.408138 0.897906 16 6 0 -3.943025 -0.806587 0.487196 17 6 0 -3.470925 -0.247099 -1.766965 18 6 0 2.659169 -0.984108 1.074754 19 6 0 -5.286094 -0.988973 0.207922 20 6 0 -4.810061 -0.419446 -2.100313 21 6 0 -3.204215 2.529800 1.300423 22 6 0 2.417778 -1.300093 2.383193 23 6 0 -5.695337 -0.787482 -1.100825 24 6 0 3.954246 -0.573953 0.498324 25 6 0 -2.799500 3.644614 -0.422092 26 6 0 5.152430 -0.726761 1.207213 27 6 0 3.990749 -0.016905 -0.785878 28 6 0 6.357911 -0.324214 0.655455 29 6 0 5.190821 0.387145 -1.349229 30 6 0 6.380016 0.235848 -0.627356 31 6 0 7.626250 0.652496 -1.204441 32 1 0 -1.530058 -1.997431 1.061966 33 1 0 -0.313439 1.081779 1.108028 34 1 0 -1.735756 0.429457 1.952752 35 1 0 -0.160522 -2.178959 -1.666686 36 1 0 -1.815219 -2.714722 -1.308005 37 1 0 -0.436383 -3.526976 -0.546286 38 1 0 -1.012974 1.183480 -1.365920 39 1 0 -2.758189 0.034097 -2.532322 40 1 0 -5.982963 -1.275816 0.984950 41 1 0 -5.163947 -0.272660 -3.113406 42 1 0 -3.613645 2.120726 2.212632 43 1 0 3.102712 -1.306888 3.218043 44 1 0 -2.867033 4.390544 -1.200758 45 1 0 5.152904 -1.174421 2.194740 46 1 0 3.064495 0.097458 -1.336200 47 1 0 7.280887 -0.447326 1.210369 48 1 0 5.210500 0.820104 -2.342887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447631 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599740 4.266359 6.292704 0.000000 5 N 5.073794 3.507215 6.083318 2.957226 0.000000 6 N 2.560109 5.326237 8.705822 3.094892 4.811196 7 N 5.960544 4.643856 6.400496 2.824447 1.353472 8 N 7.159373 4.714862 5.975878 4.773096 2.188169 9 N 9.347968 12.814190 15.748436 9.486923 11.059427 10 C 3.851024 2.891657 5.669536 1.406765 2.467392 11 C 2.834446 3.106903 6.372572 2.392344 3.829926 12 C 3.663085 2.940870 6.368559 2.407125 1.449637 13 C 5.014886 2.369897 4.133599 2.419628 2.855126 14 C 3.920835 4.114525 6.398581 2.824127 5.019518 15 C 1.745010 4.151591 7.839123 3.014475 4.311978 16 C 5.234330 1.352218 3.588365 3.734406 3.369819 17 C 6.251448 3.613587 3.610516 2.746003 3.612729 18 C 2.534318 6.247243 9.963066 4.362960 5.656487 19 C 6.542717 2.333202 2.343813 4.864702 4.395328 20 C 7.400215 4.108172 2.353828 4.133954 4.586028 21 C 5.943049 3.577852 5.813102 4.189372 1.340465 22 C 1.715536 6.006705 10.147155 5.111148 5.868191 23 C 7.497854 3.587439 1.341132 4.989542 4.889711 24 C 3.981575 7.622235 11.115914 5.148978 6.607296 25 C 7.097822 5.189507 6.301233 4.032838 2.089274 26 C 4.705542 8.724333 12.422926 6.530718 7.789639 27 C 4.968961 8.021173 11.039772 4.836093 6.609952 28 C 6.079533 9.992576 13.521729 7.446642 8.795507 29 C 6.287209 9.382357 12.256659 6.008111 7.765786 30 C 6.759382 10.288689 13.447095 7.223075 8.785600 31 C 8.190404 11.681581 14.707687 8.451525 10.023880 32 H 2.775221 2.359717 6.080349 3.304500 4.075690 33 H 3.334317 3.904265 7.419151 2.568791 2.075252 34 H 3.346373 2.317427 6.386261 3.352882 2.059637 35 H 4.388032 4.965859 6.944855 2.534699 5.202589 36 H 4.787514 3.923939 5.467612 3.116680 5.151464 37 H 3.827476 4.628431 7.092645 3.850436 5.928581 38 H 5.212863 4.584351 6.350541 0.972470 2.488770 39 H 6.458638 4.491694 4.493297 2.328692 3.847219 40 H 6.949114 2.570431 2.608404 5.836231 5.085647 41 H 8.353045 5.191088 2.597650 4.752837 5.391529 42 H 5.823260 3.153860 5.824974 4.845576 2.128020 43 H 2.452412 6.815819 11.105900 6.150705 6.683688 44 H 8.043813 6.191542 6.756468 4.633562 3.130130 45 H 4.439177 8.714836 12.667199 7.041146 8.082067 46 H 4.898309 7.387725 10.111632 3.882462 5.892069 47 H 6.780118 10.858916 14.518251 8.493404 9.731992 48 H 7.108267 9.845870 12.367091 6.148642 8.026897 6 7 8 9 10 6 N 0.000000 7 N 5.130385 0.000000 8 N 6.980245 2.254774 0.000000 9 N 7.612602 10.698587 12.768694 0.000000 10 C 3.203508 2.980903 4.424087 10.334643 0.000000 11 C 2.491470 4.471304 5.864692 10.046307 1.558366 12 C 3.551472 2.430229 3.603359 10.353990 1.549000 13 C 4.652249 3.361874 4.203347 11.780528 1.536038 14 C 3.034574 5.407054 6.926100 10.128108 2.553836 15 C 1.297455 4.929523 6.487756 8.869615 2.547014 16 C 5.509512 4.205705 4.390063 12.886103 2.574282 17 C 5.475845 3.643981 4.509494 12.167816 2.548439 18 C 1.379295 6.027210 7.802853 6.864820 4.411309 19 C 6.842390 5.099848 4.860408 14.184462 3.864204 20 C 6.815356 4.634439 4.967455 13.524027 3.842684 21 C 6.049411 2.199937 1.323639 12.301630 3.533936 22 C 2.314179 6.502383 7.985310 7.766078 4.791727 23 C 7.380688 5.253369 5.111286 14.449855 4.328414 24 C 2.458250 6.738986 8.670039 5.389327 5.516171 25 C 6.440810 1.321879 1.355370 11.803402 4.085030 26 C 3.736034 7.974655 9.821687 4.831791 6.818994 27 C 2.841452 6.462170 8.566679 4.832301 5.547185 28 C 4.873866 8.821470 10.748215 3.509340 7.912314 29 C 4.224040 7.476038 9.610253 3.509752 6.841397 30 C 5.069689 8.600082 10.652688 2.595174 7.922866 31 C 6.470821 9.731122 11.799366 1.160001 9.244368 32 H 3.327966 4.961008 5.978789 10.940199 2.140744 33 H 2.964148 2.720435 4.198898 9.368933 2.164732 34 H 3.991380 3.305039 3.917085 10.998366 2.197745 35 H 2.808528 5.334668 7.110540 9.347471 2.830018 36 H 4.068652 5.512390 6.830443 11.091887 2.771327 37 H 3.275010 6.411618 7.883651 10.194481 3.500354 38 H 3.769536 1.992453 4.082274 9.653213 1.934937 39 H 5.247119 3.539375 4.825714 11.464115 2.713513 40 H 7.577883 5.922807 5.388318 15.027490 4.725739 41 H 7.554834 5.217758 5.568664 13.929978 4.711417 42 H 6.375435 3.227747 2.152860 12.897717 3.925025 43 H 3.356744 7.350511 8.732734 7.730669 5.807876 44 H 7.161947 2.101102 2.150413 12.002003 4.923943 45 H 4.090988 8.431214 10.131719 5.633761 7.126155 46 H 2.472633 5.647013 7.817956 5.649926 4.744590 47 H 5.836499 9.802520 11.669841 3.492126 8.900168 48 H 4.856466 7.560555 9.748975 3.492491 7.154422 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526766 2.528180 0.000000 14 C 1.532142 3.910929 3.075421 0.000000 15 C 1.507534 2.900729 3.870976 2.495323 0.000000 16 C 3.166828 3.088443 1.393901 3.837530 4.492076 17 C 3.567260 3.638331 1.394848 3.628534 4.912773 18 C 3.672807 4.411974 5.890258 4.293299 2.217676 19 C 4.447711 4.387817 2.448947 4.860645 5.831849 20 C 4.744817 4.797871 2.438520 4.689587 6.168734 21 C 4.829815 2.528379 3.456433 6.032851 5.414210 22 C 3.915454 4.551347 6.182101 4.770530 2.436310 23 C 5.075548 5.073212 2.792476 5.193542 6.529444 24 C 4.941083 5.523928 7.021220 5.352815 3.585983 25 C 5.612392 3.475187 4.082785 6.531279 6.171783 26 C 6.160058 6.703451 8.326687 6.588483 4.722488 27 C 5.226085 5.710710 7.009127 5.442469 4.126582 28 C 7.353976 7.817159 9.424482 7.674107 5.972495 29 C 6.587475 6.981133 8.277637 6.710354 5.511270 30 C 7.538430 7.938840 9.403968 7.727870 6.302862 31 C 8.919139 9.262494 10.705715 9.041876 7.719961 32 H 1.093360 2.820317 2.635201 2.149332 2.110264 33 H 2.842340 1.091642 3.462461 4.184320 2.624636 34 H 2.746493 1.088993 2.863164 4.224695 3.072733 35 H 2.167598 4.191681 3.541391 1.090545 2.755714 36 H 2.171108 4.245501 2.704247 1.092563 3.447523 37 H 2.163665 4.706018 4.018010 1.092473 2.726283 38 H 3.224506 2.424309 2.713555 3.780873 3.754882 39 H 3.755012 3.880093 2.130442 3.634390 4.939096 40 H 5.160536 5.068031 3.424298 5.641060 6.474504 41 H 5.625932 5.705828 3.422496 5.392494 7.024427 42 H 4.988061 2.864141 3.752865 6.272100 5.569384 43 H 4.950298 5.421947 7.181672 5.813770 3.495944 44 H 6.467497 4.458297 4.880757 7.254564 7.021119 45 H 6.338500 6.921100 8.607442 6.861566 4.845902 46 H 4.583228 5.063519 6.148086 4.728198 3.726676 47 H 8.289246 8.742872 10.415736 8.629902 6.866027 48 H 7.054688 7.380645 8.513456 7.065002 6.144483 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630663 6.796808 0.000000 19 C 1.383869 2.783054 7.992410 0.000000 20 C 2.756236 1.390723 8.135680 2.424648 0.000000 21 C 3.512642 4.146223 6.839425 4.231966 4.779309 22 C 6.655686 7.280757 1.367527 8.011132 8.550966 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900704 7.769912 1.475711 9.254212 9.142749 25 C 4.684831 4.171921 7.311817 5.296243 4.834808 26 C 9.124259 9.134444 2.510005 10.489524 10.501686 27 C 8.073976 7.529416 2.484057 9.380425 8.907527 28 C 10.313596 10.123244 3.780471 11.671548 11.503344 29 C 9.392794 8.694976 3.763680 10.681018 10.061429 30 C 10.435232 9.928393 4.269681 11.759931 11.305611 31 C 11.782982 11.147780 5.704831 13.092662 12.514531 32 H 2.751523 3.851425 4.310059 3.981731 4.821667 33 H 4.138267 4.472272 3.620137 5.461272 5.724224 34 H 2.923644 4.159908 4.699405 4.202532 5.157454 35 H 4.563983 3.834177 4.110209 5.585849 4.990204 36 H 3.375098 3.006854 5.356557 4.162117 3.855532 37 H 4.556878 4.632072 4.321619 5.525394 5.585768 38 H 3.997450 2.872093 4.913243 5.045402 4.186476 39 H 3.350832 1.082975 6.587526 3.865994 2.145347 40 H 2.151577 3.865440 8.647520 1.082441 3.409973 41 H 3.839280 2.163303 8.902133 3.399889 1.083115 42 H 3.413910 4.632942 7.091047 4.060317 5.146395 43 H 7.572994 8.317822 2.212376 8.918182 9.575200 44 H 5.569301 4.710945 8.037645 6.064275 5.265032 45 H 9.262123 9.535484 2.740311 10.628006 10.875576 46 H 7.297082 6.558658 2.673345 8.561365 7.928410 47 H 11.252922 11.158229 4.654762 12.618529 12.536045 48 H 9.718154 8.765715 4.630847 10.952528 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888198 0.000000 23 C 4.793333 8.844421 0.000000 24 C 7.843481 2.537862 9.783523 0.000000 25 C 2.091330 7.716199 5.337605 8.016018 0.000000 26 C 8.969247 3.031495 11.090752 1.400543 9.219367 27 C 7.912387 3.763486 9.721792 1.400290 7.723117 28 C 9.999781 4.411583 12.189336 2.421707 10.038469 29 C 9.060256 4.946465 10.952163 2.422040 8.678473 30 C 10.041714 5.207865 12.127882 2.794154 9.794147 31 C 11.273756 6.619056 13.399587 4.229326 10.874791 32 H 4.832751 4.221057 4.846771 5.693994 5.970476 33 H 3.238883 3.841732 6.110482 4.618042 3.884571 34 H 2.644493 4.519786 5.146218 5.958046 4.136262 35 H 6.343517 4.880733 5.735032 4.918803 6.513618 36 H 6.019819 5.791751 4.337337 6.413457 6.495753 37 H 6.910554 4.656940 5.955580 5.393439 7.551917 38 H 3.704524 5.656328 5.087189 5.589029 3.184284 39 H 4.595367 7.261748 3.369127 7.389947 4.182177 40 H 4.722676 8.516344 2.161401 9.973842 6.027009 41 H 5.583566 9.420763 2.144272 9.812075 5.308372 42 H 1.080324 6.936076 4.875460 8.214202 3.150688 43 H 7.627239 1.079887 9.814687 2.942647 8.520801 44 H 3.135596 8.553203 5.900953 8.605983 1.080414 45 H 9.184906 2.744490 11.344373 2.162215 9.659795 46 H 7.222519 4.025578 8.807563 2.146609 6.914068 47 H 10.899943 5.074698 13.184829 3.404348 11.001050 48 H 9.327604 5.884758 11.093437 3.405004 8.707893 26 27 28 29 30 26 C 0.000000 27 C 2.413672 0.000000 28 C 1.385520 2.788429 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803774 6.149498 8.073720 7.527966 8.391103 33 H 5.758157 4.829081 6.832901 6.067742 6.966311 34 H 7.024228 6.363348 8.231551 7.673482 8.518227 35 H 6.212538 4.762704 7.163964 5.943276 7.049123 36 H 7.669840 6.423402 8.738979 7.662106 8.736762 37 H 6.492365 5.654866 7.606859 6.901484 7.786444 38 H 6.948542 5.178283 7.790317 6.254717 7.489979 39 H 8.782990 6.971430 9.664035 8.044321 9.336830 40 H 11.151136 10.207626 12.381893 11.535479 12.558977 41 H 11.193819 9.449405 12.122713 10.524679 11.819565 42 H 9.271630 8.449103 10.384337 9.654572 10.558956 43 H 2.929390 4.299308 4.257795 5.299992 5.282788 44 H 9.813099 8.162531 10.524925 8.998792 10.153729 45 H 1.084256 3.402137 2.131735 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408264 2.157667 48 H 3.872903 2.147709 3.408236 1.084066 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797790 0.000000 33 H 8.280728 3.311165 0.000000 34 H 9.882549 2.593376 1.778221 0.000000 35 H 8.298471 3.058451 4.284254 4.731335 0.000000 36 H 10.024480 2.492506 4.744046 4.530421 1.775871 37 H 9.105340 2.474289 4.898213 4.856638 1.774414 38 H 8.657032 4.034873 2.572958 3.479160 3.481829 39 H 10.487242 4.307473 4.508501 4.617095 3.520628 40 H 13.918423 4.511654 6.141409 4.677966 6.461243 41 H 12.964921 5.797734 6.571334 6.157225 5.546282 42 H 11.839228 4.756531 3.631931 2.540550 6.742437 43 H 6.622684 5.156363 4.672042 5.294019 5.938837 44 H 11.139210 6.907507 4.774857 5.187930 7.120440 45 H 4.583612 6.828067 6.012677 7.077049 6.644712 46 H 4.597286 5.590141 4.284107 5.828365 3.961316 47 H 2.675854 8.947491 7.747414 9.089540 8.163979 48 H 2.675817 8.060189 6.518527 8.176528 6.188659 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815875 0.000000 39 H 3.153435 4.692160 2.393188 0.000000 40 H 4.969727 6.178750 6.022916 4.948358 0.000000 41 H 4.520744 6.287332 4.733353 2.493878 4.298097 42 H 6.245861 7.042951 4.521942 5.253609 4.319417 43 H 6.830311 5.623537 6.644812 8.319562 9.356130 44 H 7.183496 8.308039 3.708109 4.556702 6.825977 45 H 7.949622 6.654913 7.500403 9.294677 11.201848 46 H 5.632118 5.100650 4.219724 5.944608 9.440874 47 H 9.706824 8.492723 8.836567 10.724857 13.291611 48 H 7.932636 7.349298 6.310161 8.009601 11.864274 41 42 43 44 45 41 H 0.000000 42 H 6.041392 0.000000 43 H 10.463964 7.607157 0.000000 44 H 5.538908 4.166621 9.360790 0.000000 45 H 11.637311 9.365399 2.295209 10.335262 0.000000 46 H 8.426310 7.828497 4.766003 7.323384 4.294959 47 H 13.175714 11.237894 4.714525 11.497774 2.454784 48 H 10.460258 10.015484 6.315917 8.905001 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627144 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8993230174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8572070980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000898 -0.000003744 -0.000002016 2 9 0.000000472 -0.000002350 -0.000000197 3 9 -0.000000275 0.000002016 0.000000461 4 8 -0.000000204 0.000001621 0.000000644 5 7 0.000000134 -0.000000757 0.000003262 6 7 -0.000000141 -0.000000313 -0.000001997 7 7 -0.000000176 0.000000717 0.000004405 8 7 0.000000331 -0.000000496 0.000006042 9 7 -0.000000182 0.000001908 -0.000000610 10 6 0.000000013 0.000000420 -0.000000100 11 6 -0.000000051 -0.000000624 -0.000002012 12 6 0.000000304 -0.000001378 0.000001751 13 6 0.000000026 0.000000578 0.000000800 14 6 -0.000000313 0.000001379 -0.000002895 15 6 0.000000193 -0.000000940 -0.000002044 16 6 0.000000002 -0.000000506 -0.000000518 17 6 -0.000000554 0.000002330 0.000000330 18 6 0.000000475 -0.000001677 -0.000001528 19 6 -0.000000097 -0.000000169 -0.000000079 20 6 -0.000000403 0.000002932 0.000000643 21 6 0.000000282 -0.000001848 0.000004343 22 6 0.000000307 -0.000003207 -0.000002203 23 6 -0.000000332 0.000001547 0.000000644 24 6 0.000000034 -0.000000799 -0.000001576 25 6 0.000000172 0.000000490 0.000005005 26 6 0.000000179 -0.000001786 -0.000001901 27 6 -0.000000135 0.000000736 -0.000000728 28 6 0.000000362 -0.000000937 -0.000002035 29 6 -0.000000107 0.000001706 -0.000000708 30 6 -0.000000162 0.000000501 -0.000000899 31 6 -0.000000577 0.000001383 -0.000000724 32 1 0.000000077 -0.000001459 -0.000002178 33 1 0.000000307 -0.000001463 0.000001619 34 1 0.000000517 -0.000002588 0.000001170 35 1 -0.000000439 0.000002203 -0.000002802 36 1 -0.000000362 0.000001767 -0.000003056 37 1 -0.000000192 0.000000723 -0.000004461 38 1 -0.000000275 0.000001661 0.000001996 39 1 -0.000000643 0.000003411 0.000000775 40 1 0.000000239 -0.000001146 -0.000000196 41 1 -0.000000678 0.000004241 0.000000963 42 1 0.000000663 -0.000002958 0.000003682 43 1 0.000000630 -0.000004450 -0.000002386 44 1 -0.000000177 0.000001690 0.000006635 45 1 0.000000499 -0.000003024 -0.000002691 46 1 -0.000000348 0.000001638 -0.000000526 47 1 0.000000229 -0.000001821 -0.000002150 48 1 -0.000000518 0.000002842 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000096 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -2.36D-11 DEPred=-4.26D-11 R= 5.55D-01 Trust test= 5.55D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.61632209D-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: 0.42596 0.57404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 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3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00493 D121 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.119665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700898 2.596253 2 9 0 -3.549667 -1.000735 1.766279 3 9 0 -6.991797 -0.957073 -1.399267 4 8 0 -0.814824 0.236754 -1.265400 5 7 0 -2.119565 2.019195 0.700749 6 7 0 1.555875 -1.052532 0.249822 7 7 0 -1.849164 2.725825 -0.421500 8 7 0 -3.659152 3.572179 0.623312 9 7 0 8.633495 0.989707 -1.670660 10 6 0 -1.514222 -0.222254 -0.134409 11 6 0 -0.878661 -1.580663 0.289022 12 6 0 -1.367548 0.817613 1.004258 13 6 0 -2.998775 -0.433044 -0.467698 14 6 0 -0.819006 -2.561802 -0.886250 15 6 0 0.489605 -1.408127 0.897903 16 6 0 -3.943027 -0.806589 0.487190 17 6 0 -3.470922 -0.247097 -1.766969 18 6 0 2.659171 -0.984103 1.074752 19 6 0 -5.286094 -0.988985 0.207910 20 6 0 -4.810055 -0.419454 -2.100323 21 6 0 -3.204227 2.529801 1.300446 22 6 0 2.417779 -1.300093 2.383191 23 6 0 -5.695333 -0.787497 -1.100838 24 6 0 3.954250 -0.573953 0.498323 25 6 0 -2.799518 3.644625 -0.422064 26 6 0 5.152429 -0.726724 1.207228 27 6 0 3.990761 -0.016950 -0.785899 28 6 0 6.357911 -0.324186 0.655467 29 6 0 5.190834 0.387091 -1.349252 30 6 0 6.380024 0.235829 -0.627363 31 6 0 7.626259 0.652468 -1.204452 32 1 0 -1.530055 -1.997427 1.061959 33 1 0 -0.313449 1.081789 1.108040 34 1 0 -1.735764 0.429456 1.952760 35 1 0 -0.160522 -2.178930 -1.666696 36 1 0 -1.815213 -2.714709 -1.308012 37 1 0 -0.436368 -3.526955 -0.546303 38 1 0 -1.012982 1.183501 -1.365908 39 1 0 -2.758185 0.034104 -2.532323 40 1 0 -5.982964 -1.275833 0.984936 41 1 0 -5.163937 -0.272671 -3.113418 42 1 0 -3.613654 2.120720 2.212654 43 1 0 3.102713 -1.306897 3.218041 44 1 0 -2.867055 4.390559 -1.200725 45 1 0 5.152899 -1.174348 2.194772 46 1 0 3.064511 0.097385 -1.336234 47 1 0 7.280883 -0.447270 1.210395 48 1 0 5.210520 0.820015 -2.342926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599740 4.266359 6.292705 0.000000 5 N 5.073798 3.507211 6.083329 2.957227 0.000000 6 N 2.560109 5.326244 8.705820 3.094895 4.811206 7 N 5.960547 4.643850 6.400503 2.824447 1.353472 8 N 7.159376 4.714860 5.975908 4.773101 2.188169 9 N 9.347970 12.814205 15.748440 9.486934 11.059463 10 C 3.851025 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106908 6.372567 2.392344 3.829927 12 C 3.663088 2.940869 6.368565 2.407125 1.449637 13 C 5.014887 2.369896 4.133600 2.419628 2.855129 14 C 3.920835 4.114529 6.398569 2.824126 5.019518 15 C 1.745011 4.151597 7.839121 3.014474 4.311980 16 C 5.234334 1.352219 3.588365 3.734407 3.369819 17 C 6.251447 3.613587 3.610516 2.746004 3.612739 18 C 2.534318 6.247252 9.963066 4.362963 5.656500 19 C 6.542720 2.333202 2.343813 4.864702 4.395332 20 C 7.400213 4.108172 2.353828 4.133954 4.586039 21 C 5.943052 3.577850 5.813125 4.189376 1.340465 22 C 1.715536 6.006713 10.147156 5.111148 5.868200 23 C 7.497854 3.587439 1.341132 4.989543 4.889720 24 C 3.981575 7.622245 11.115915 5.148984 6.607316 25 C 7.097825 5.189502 6.301250 4.032841 2.089274 26 C 4.705541 8.724339 12.422926 6.530719 7.789640 27 C 4.968964 8.021191 11.039775 4.836108 6.610000 28 C 6.079533 9.992584 13.521730 7.446645 8.795515 29 C 6.287211 9.382375 12.256662 6.008125 7.765836 30 C 6.759383 10.288701 13.447098 7.223084 8.785630 31 C 8.190406 11.681594 14.707690 8.451534 10.023913 32 H 2.775222 2.359723 6.080344 3.304500 4.075690 33 H 3.334321 3.904265 7.419156 2.568789 2.075252 34 H 3.346376 2.317427 6.386269 3.352882 2.059637 35 H 4.388036 4.965860 6.944837 2.534695 5.202586 36 H 4.787512 3.923940 5.467598 3.116685 5.151466 37 H 3.827473 4.628439 7.092636 3.850433 5.928581 38 H 5.212865 4.584349 6.350543 0.972470 2.488772 39 H 6.458636 4.491694 4.493296 2.328693 3.847230 40 H 6.949118 2.570430 2.608405 5.836231 5.085649 41 H 8.353042 5.191087 2.597650 4.752838 5.391542 42 H 5.823262 3.153859 5.825001 4.845579 2.128019 43 H 2.452410 6.815828 11.105901 6.150707 6.683699 44 H 8.043816 6.191537 6.756485 4.633566 3.130130 45 H 4.439176 8.714837 12.667200 7.041145 8.082051 46 H 4.898313 7.387747 10.111636 3.882484 5.892139 47 H 6.780117 10.858920 14.518252 8.493405 9.731990 48 H 7.108270 9.845891 12.367096 6.148660 8.026963 6 7 8 9 10 6 N 0.000000 7 N 5.130395 0.000000 8 N 6.980254 2.254773 0.000000 9 N 7.612601 10.698629 12.768737 0.000000 10 C 3.203512 2.980903 4.424092 10.334654 0.000000 11 C 2.491470 4.471304 5.864696 10.046306 1.558366 12 C 3.551481 2.430230 3.603360 10.354017 1.549000 13 C 4.652251 3.361874 4.203357 11.780537 1.536038 14 C 3.034570 5.407053 6.926105 10.128094 2.553835 15 C 1.297454 4.929526 6.487760 8.869615 2.547015 16 C 5.509515 4.205702 4.390071 12.886113 2.574282 17 C 5.475843 3.643988 4.509517 12.167821 2.548439 18 C 1.379295 6.027224 7.802865 6.864820 4.411315 19 C 6.842392 5.099848 4.860423 14.184470 3.864204 20 C 6.815353 4.634448 4.967485 13.524030 3.842684 21 C 6.049420 2.199936 1.323639 12.301667 3.533940 22 C 2.314179 6.502393 7.985318 7.766081 4.791730 23 C 7.380687 5.253375 5.111312 14.449860 4.328415 24 C 2.458250 6.739008 8.670059 5.389328 5.516179 25 C 6.440820 1.321879 1.355371 11.803447 4.085032 26 C 3.736038 7.974658 9.821684 4.831790 6.818997 27 C 2.841447 6.462224 8.566732 4.832301 5.547200 28 C 4.873868 8.821481 10.748221 3.509339 7.912318 29 C 4.224037 7.476094 9.610309 3.509752 6.841413 30 C 5.069689 8.600116 10.652721 2.595174 7.922876 31 C 6.470820 9.731160 11.799404 1.160001 9.244378 32 H 3.327966 4.961007 5.978793 10.940198 2.140744 33 H 2.964159 2.720436 4.198896 9.368963 2.164732 34 H 3.991387 3.305039 3.917086 10.998390 2.197745 35 H 2.808529 5.334664 7.110541 9.347460 2.830015 36 H 4.068650 5.512392 6.830453 11.091876 2.771330 37 H 3.274999 6.411617 7.883657 10.194451 3.500353 38 H 3.769543 1.992454 4.082278 9.653235 1.934936 39 H 5.247116 3.539386 4.825738 11.464119 2.713513 40 H 7.577885 5.922806 5.388330 15.027499 4.725739 41 H 7.554829 5.217769 5.568698 13.929978 4.711417 42 H 6.375442 3.227746 2.152861 12.897751 3.925028 43 H 3.356744 7.350524 8.732744 7.730674 5.807879 44 H 7.161958 2.101102 2.150413 12.002053 4.923945 45 H 4.090996 8.431199 10.131695 5.633760 7.126154 46 H 2.472624 5.647091 7.818034 5.649926 4.744613 47 H 5.836503 9.802520 11.669833 3.492125 8.900169 48 H 4.856460 7.560630 9.749054 3.492492 7.154441 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900732 3.870975 2.495322 0.000000 16 C 3.166828 3.088444 1.393901 3.837528 4.492078 17 C 3.567255 3.638336 1.394849 3.628523 4.912770 18 C 3.672808 4.411985 5.890261 4.293295 2.217677 19 C 4.447710 4.387820 2.448947 4.860639 5.831849 20 C 4.744811 4.797876 2.438521 4.689574 6.168730 21 C 4.829818 2.528380 3.456442 6.032855 5.414214 22 C 3.915454 4.551355 6.182103 4.770527 2.436310 23 C 5.075544 5.073217 2.792477 5.193531 6.529441 24 C 4.941083 5.523944 7.021226 5.352808 3.585983 25 C 5.612394 3.475188 4.082789 6.531281 6.171786 26 C 6.160062 6.703452 8.326690 6.588490 4.722491 27 C 5.226082 5.710747 7.009137 5.442444 4.126579 28 C 7.353979 7.817166 9.424486 7.674110 5.972497 29 C 6.587471 6.981170 8.277649 6.710330 5.511268 30 C 7.538430 7.938862 9.403976 7.727859 6.302862 31 C 8.919138 9.262518 10.705723 9.041863 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184320 2.624640 34 H 2.746494 1.088993 2.863167 4.224695 3.072735 35 H 2.167598 4.191679 3.541383 1.090545 2.755717 36 H 2.171108 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726278 38 H 3.224505 2.424310 2.713554 3.780872 3.754883 39 H 3.755006 3.880098 2.130443 3.634378 4.939092 40 H 5.160535 5.068033 3.424298 5.641056 6.474506 41 H 5.625925 5.705834 3.422496 5.392478 7.024421 42 H 4.988064 2.864141 3.752875 6.272103 5.569386 43 H 4.950297 5.421956 7.181675 5.813766 3.495943 44 H 6.467499 4.458298 4.880761 7.254566 7.021123 45 H 6.338509 6.921088 8.607443 6.861587 4.845909 46 H 4.583221 5.063574 6.148102 4.728157 3.726671 47 H 8.289251 8.742870 10.415737 8.629912 6.866029 48 H 7.054681 7.380692 8.513469 7.064968 6.144479 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630669 6.796808 0.000000 19 C 1.383869 2.783054 7.992414 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512650 4.146242 6.839437 4.231980 4.779333 22 C 6.655691 7.280757 1.367527 8.011135 8.550965 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900711 7.769914 1.475711 9.254217 9.142750 25 C 4.684833 4.171936 7.311831 5.296250 4.834827 26 C 9.124262 9.134444 2.510006 10.489527 10.501686 27 C 8.073988 7.529421 2.484057 9.380434 8.907530 28 C 10.313601 10.123246 3.780472 11.671552 11.503345 29 C 9.392807 8.694982 3.763680 10.681028 10.061432 30 C 10.435241 9.928397 4.269681 11.759939 11.305613 31 C 11.782992 11.147784 5.704831 13.092670 12.514533 32 H 2.751524 3.851421 4.310059 3.981731 4.821662 33 H 4.138268 4.472275 3.620151 5.461275 5.724228 34 H 2.923648 4.159914 4.699415 4.202537 5.157461 35 H 4.563977 3.834159 4.110210 5.585839 4.990185 36 H 3.375095 3.006845 5.356555 4.162109 3.855519 37 H 4.556880 4.632063 4.321607 5.525393 5.585757 38 H 3.997449 2.872095 4.913251 5.045402 4.186478 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647524 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413920 4.632961 7.091056 4.060335 5.146419 43 H 7.572999 8.317823 2.212377 8.918186 9.575200 44 H 5.569302 4.710960 8.037659 6.064280 5.265051 45 H 9.262125 9.535485 2.740313 10.628008 10.875576 46 H 7.297098 6.558665 2.673345 8.561377 7.928414 47 H 11.252925 11.158229 4.654762 12.618532 12.536045 48 H 9.718170 8.765722 4.630847 10.952540 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888205 0.000000 23 C 4.793354 8.844422 0.000000 24 C 7.843499 2.537863 9.783525 0.000000 25 C 2.091330 7.716209 5.337620 8.016040 0.000000 26 C 8.969244 3.031493 11.090753 1.400543 9.219368 27 C 7.912435 3.763490 9.721798 1.400290 7.723173 28 C 9.999786 4.411583 12.189338 2.421708 10.038478 29 C 9.060307 4.946469 10.952169 2.422041 8.678533 30 C 10.041744 5.207867 12.127886 2.794154 9.794183 31 C 11.273789 6.619059 13.399592 4.229327 10.874832 32 H 4.832754 4.221057 4.846768 5.693994 5.970478 33 H 3.238881 3.841742 6.110486 4.618062 3.884570 34 H 2.644493 4.519793 5.146225 5.958060 4.136263 35 H 6.343517 4.880735 5.735016 4.918801 6.513616 36 H 6.019825 5.791747 4.337325 6.413453 6.495759 37 H 6.910558 4.656931 5.955573 5.393421 7.551918 38 H 3.704527 5.656333 5.087190 5.589042 3.184287 39 H 4.595386 7.261747 3.369127 7.389948 4.182195 40 H 4.722687 8.516348 2.161401 9.973848 6.027012 41 H 5.583593 9.420760 2.144272 9.812073 5.308396 42 H 1.080324 6.936082 4.875484 8.214217 3.150689 43 H 7.627248 1.079887 9.814688 2.942650 8.520813 44 H 3.135597 8.553213 5.900967 8.606006 1.080414 45 H 9.184883 2.744484 11.344374 2.162215 9.659775 46 H 7.222590 4.025584 8.807570 2.146609 6.914149 47 H 10.899936 5.074696 13.184830 3.404348 11.001046 48 H 9.327673 5.884763 11.093444 3.405004 8.707975 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803777 6.149494 8.073722 7.527963 8.391102 33 H 5.758158 4.829127 6.832909 6.067786 6.966338 34 H 7.024228 6.363381 8.231557 7.673516 8.518248 35 H 6.212552 4.762679 7.163972 5.943252 7.049115 36 H 7.669847 6.423382 8.738983 7.662086 8.736754 37 H 6.492366 5.654822 7.606853 6.901442 7.786419 38 H 6.948546 5.178314 7.790324 6.254749 7.489998 39 H 8.782991 6.971433 9.664036 8.044325 9.336832 40 H 11.151139 10.207636 12.381897 11.535489 12.558985 41 H 11.193818 9.449404 12.122712 10.524678 11.819564 42 H 9.271625 8.449147 10.384340 9.654618 10.558983 43 H 2.929386 4.299317 4.257795 5.300001 5.282793 44 H 9.813101 8.162589 10.524936 8.998855 10.153767 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280756 3.311166 0.000000 34 H 9.882571 2.593377 1.778220 0.000000 35 H 8.298461 3.058451 4.284254 4.731335 0.000000 36 H 10.024470 2.492503 4.744049 4.530422 1.775871 37 H 9.105312 2.474291 4.898212 4.856638 1.774414 38 H 8.657053 4.034873 2.572958 3.479160 3.481824 39 H 10.487245 4.307468 4.508505 4.617101 3.520608 40 H 13.918431 4.511654 6.141411 4.677970 6.461235 41 H 12.964920 5.797728 6.571339 6.157233 5.546258 42 H 11.839258 4.756534 3.631928 2.540549 6.742438 43 H 6.622690 5.156362 4.672054 5.294026 5.938839 44 H 11.139254 6.907508 4.774857 5.187931 7.120437 45 H 4.583611 6.828075 6.012662 7.077035 6.644740 46 H 4.597285 5.590135 4.284174 5.828413 3.961269 47 H 2.675854 8.947495 7.747412 9.089537 8.163995 48 H 2.675816 8.060184 6.518583 8.176571 6.188622 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815873 0.000000 39 H 3.153428 4.692148 2.393192 0.000000 40 H 4.969720 6.178751 6.022915 4.948357 0.000000 41 H 4.520729 6.287317 4.733355 2.493877 4.298097 42 H 6.245867 7.042956 4.521944 5.253627 4.319432 43 H 6.830307 5.623526 6.644819 8.319561 9.356135 44 H 7.183503 8.308041 3.708112 4.556721 6.825980 45 H 7.949641 6.654935 7.500399 9.294678 11.201850 46 H 5.632085 5.100587 4.219772 5.944613 9.440888 47 H 9.706834 8.492727 8.836569 10.724857 13.291614 48 H 7.932606 7.349241 6.310203 8.009606 11.864287 41 42 43 44 45 41 H 0.000000 42 H 6.041418 0.000000 43 H 10.463962 7.607164 0.000000 44 H 5.538933 4.166622 9.360803 0.000000 45 H 11.637311 9.365374 2.295192 10.335243 0.000000 46 H 8.426309 7.828562 4.766014 7.323467 4.294959 47 H 13.175712 11.237884 4.714521 11.497771 2.454783 48 H 10.460257 10.015547 6.315928 8.905089 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8979291095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8558132419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2499 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000003508 -0.000002266 2 9 0.000000401 -0.000002290 -0.000000405 3 9 -0.000000315 0.000002042 0.000000488 4 8 -0.000000259 0.000001637 0.000000587 5 7 0.000000412 -0.000001064 0.000003376 6 7 0.000000148 -0.000000393 -0.000001602 7 7 0.000000024 0.000000683 0.000003930 8 7 0.000000457 -0.000000860 0.000005591 9 7 -0.000000225 0.000002022 -0.000000631 10 6 0.000000046 0.000000201 0.000000121 11 6 0.000000048 -0.000000433 -0.000001769 12 6 0.000000306 -0.000001421 0.000001549 13 6 -0.000000058 0.000000683 0.000000246 14 6 -0.000000276 0.000001166 -0.000003104 15 6 0.000000202 -0.000001261 -0.000001879 16 6 0.000000002 -0.000000618 0.000000127 17 6 -0.000000501 0.000002409 0.000000458 18 6 0.000000173 -0.000001560 -0.000001847 19 6 0.000000018 -0.000000138 0.000000001 20 6 -0.000000508 0.000002894 0.000000730 21 6 0.000000064 -0.000001357 0.000004213 22 6 0.000000545 -0.000003243 -0.000002255 23 6 -0.000000243 0.000001624 0.000000353 24 6 0.000000048 -0.000000828 -0.000001559 25 6 -0.000000190 0.000000644 0.000005862 26 6 0.000000290 -0.000001829 -0.000002070 27 6 -0.000000161 0.000000934 -0.000000826 28 6 0.000000200 -0.000001063 -0.000001951 29 6 -0.000000199 0.000001660 -0.000000494 30 6 0.000000049 0.000000676 -0.000001108 31 6 -0.000000669 0.000001186 -0.000000598 32 1 0.000000167 -0.000001397 -0.000002168 33 1 0.000000324 -0.000001489 0.000001622 34 1 0.000000454 -0.000002595 0.000001134 35 1 -0.000000433 0.000002196 -0.000002750 36 1 -0.000000394 0.000001762 -0.000003078 37 1 -0.000000225 0.000000709 -0.000004463 38 1 -0.000000300 0.000001829 0.000001953 39 1 -0.000000555 0.000003406 0.000000805 40 1 0.000000205 -0.000001159 -0.000000181 41 1 -0.000000713 0.000004258 0.000000976 42 1 0.000000610 -0.000002917 0.000003822 43 1 0.000000711 -0.000004403 -0.000002335 44 1 -0.000000118 0.000001589 0.000006653 45 1 0.000000493 -0.000003166 -0.000002660 46 1 -0.000000301 0.000001703 -0.000000442 47 1 0.000000249 -0.000001907 -0.000002193 48 1 -0.000000538 0.000002986 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006653 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000079 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.86D-11 DEPred=-5.12D-11 R=-3.64D-01 Trust test=-3.64D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.63991072D-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: 0.50850 0.49150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19209 0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 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0.00000 -0.75757 D7 1.35557 -0.00000 0.00000 -0.00000 0.00000 1.35557 D8 3.03746 -0.00000 -0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 -0.00000 0.00000 0.00000 -1.02789 D11 1.05851 0.00000 -0.00000 0.00000 0.00000 1.05851 D12 3.12159 0.00000 -0.00000 0.00000 0.00000 3.12159 D13 1.97349 0.00000 -0.00000 0.00001 0.00000 1.97349 D14 -2.22330 -0.00000 -0.00000 0.00001 0.00000 -2.22329 D15 -0.16021 0.00000 -0.00000 0.00001 0.00000 -0.16021 D16 -0.01597 0.00000 0.00000 -0.00000 0.00000 -0.01597 D17 3.13219 -0.00000 0.00000 -0.00000 -0.00000 3.13219 D18 -3.02905 0.00000 0.00000 -0.00001 -0.00000 -3.02905 D19 0.11911 0.00000 0.00000 -0.00001 -0.00000 0.11911 D20 -0.00638 0.00000 0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13791 0.00000 -0.00000 0.00000 0.00000 -3.13791 D22 0.00218 0.00000 0.00000 0.00000 0.00000 0.00219 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12640 D24 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D25 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0.00287 D80 -3.13719 0.00000 -0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 -0.00000 0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 -0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13044 D88 0.00410 0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92619 0.00000 0.00002 0.00000 0.00002 -2.92617 D90 0.21703 0.00000 0.00002 0.00000 0.00002 0.21705 D91 0.23006 0.00000 0.00002 0.00000 0.00002 0.23008 D92 -2.90991 0.00000 0.00002 0.00000 0.00002 -2.90989 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02399 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 0.00000 -0.00000 0.00000 0.00931 D104 -3.11922 0.00000 0.00000 -0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D106 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.624446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700915 2.596251 2 9 0 -3.549663 -1.000720 1.766287 3 9 0 -6.991802 -0.957067 -1.399250 4 8 0 -0.814826 0.236740 -1.265410 5 7 0 -2.119554 2.019196 0.700734 6 7 0 1.555872 -1.052536 0.249823 7 7 0 -1.849155 2.725819 -0.421520 8 7 0 -3.659134 3.572187 0.623296 9 7 0 8.633486 0.989740 -1.670644 10 6 0 -1.514221 -0.222260 -0.134414 11 6 0 -0.878664 -1.580669 0.289022 12 6 0 -1.367540 0.817613 1.004247 13 6 0 -2.998776 -0.433047 -0.467697 14 6 0 -0.819011 -2.561812 -0.886247 15 6 0 0.489603 -1.408134 0.897903 16 6 0 -3.943027 -0.806581 0.487197 17 6 0 -3.470926 -0.247109 -1.766967 18 6 0 2.659169 -0.984111 1.074752 19 6 0 -5.286095 -0.988974 0.207923 20 6 0 -4.810061 -0.419463 -2.100316 21 6 0 -3.204211 2.529810 1.300433 22 6 0 2.417779 -1.300109 2.383189 23 6 0 -5.695337 -0.787495 -1.100826 24 6 0 3.954247 -0.573955 0.498325 25 6 0 -2.799505 3.644623 -0.422085 26 6 0 5.152429 -0.726751 1.207219 27 6 0 3.990753 -0.016918 -0.785882 28 6 0 6.357910 -0.324205 0.655461 29 6 0 5.190825 0.387133 -1.349232 30 6 0 6.380018 0.235845 -0.627354 31 6 0 7.626252 0.652493 -1.204439 32 1 0 -1.530059 -1.997429 1.061960 33 1 0 -0.313440 1.081786 1.108024 34 1 0 -1.735754 0.429462 1.952753 35 1 0 -0.160528 -2.178943 -1.666695 36 1 0 -1.815219 -2.714719 -1.308007 37 1 0 -0.436374 -3.526964 -0.546297 38 1 0 -1.012981 1.183487 -1.365922 39 1 0 -2.758190 0.034084 -2.532326 40 1 0 -5.982963 -1.275813 0.984953 41 1 0 -5.163945 -0.272687 -3.113411 42 1 0 -3.613636 2.120735 2.212645 43 1 0 3.102714 -1.306916 3.218038 44 1 0 -2.867041 4.390553 -1.200750 45 1 0 5.152902 -1.174402 2.194750 46 1 0 3.064500 0.097438 -1.336209 47 1 0 7.280885 -0.447309 1.210380 48 1 0 5.210506 0.820083 -2.342894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599748 4.266360 6.292704 0.000000 5 N 5.073810 3.507208 6.083328 2.957227 0.000000 6 N 2.560109 5.326240 8.705820 3.094894 4.811197 7 N 5.960560 4.643847 6.400502 2.824447 1.353472 8 N 7.159387 4.714858 5.975911 4.773102 2.188169 9 N 9.347969 12.814193 15.748440 9.486929 11.059434 10 C 3.851031 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106910 6.372567 2.392344 3.829927 12 C 3.663099 2.940867 6.368565 2.407125 1.449637 13 C 5.014889 2.369896 4.133600 2.419628 2.855129 14 C 3.920830 4.114535 6.398573 2.824124 5.019517 15 C 1.745011 4.151596 7.839120 3.014477 4.311980 16 C 5.234333 1.352219 3.588365 3.734406 3.369818 17 C 6.251449 3.613587 3.610516 2.746004 3.612741 18 C 2.534318 6.247247 9.963065 4.362967 5.656495 19 C 6.542719 2.333202 2.343813 4.864702 4.395330 20 C 7.400213 4.108172 2.353828 4.133954 4.586041 21 C 5.943062 3.577848 5.813127 4.189377 1.340465 22 C 1.715536 6.006710 10.147154 5.111156 5.868205 23 C 7.497853 3.587439 1.341132 4.989542 4.889720 24 C 3.981575 7.622238 11.115914 5.148984 6.607303 25 C 7.097838 5.189500 6.301251 4.032842 2.089274 26 C 4.705542 8.724335 12.422926 6.530723 7.789640 27 C 4.968962 8.021178 11.039775 4.836101 6.609965 28 C 6.079533 9.992578 13.521730 7.446647 8.795509 29 C 6.287210 9.382362 12.256663 6.008118 7.765799 30 C 6.759382 10.288691 13.447098 7.223081 8.785607 31 C 8.190405 11.681583 14.707690 8.451530 10.023886 32 H 2.775221 2.359725 6.080341 3.304500 4.075692 33 H 3.334336 3.904264 7.419156 2.568790 2.075252 34 H 3.346384 2.317424 6.386269 3.352883 2.059637 35 H 4.388033 4.965864 6.944841 2.534691 5.202584 36 H 4.787507 3.923948 5.467603 3.116682 5.151467 37 H 3.827465 4.628447 7.092640 3.850431 5.928582 38 H 5.212875 4.584348 6.350542 0.972470 2.488771 39 H 6.458639 4.491694 4.493297 2.328693 3.847233 40 H 6.949115 2.570430 2.608405 5.836231 5.085646 41 H 8.353042 5.191087 2.597650 4.752837 5.391544 42 H 5.823270 3.153857 5.825003 4.845580 2.128019 43 H 2.452411 6.815824 11.105899 6.150715 6.683706 44 H 8.043829 6.191535 6.756486 4.633566 3.130130 45 H 4.439177 8.714837 12.667199 7.041151 8.082065 46 H 4.898311 7.387731 10.111635 3.882472 5.892088 47 H 6.780117 10.858916 14.518252 8.493409 9.731991 48 H 7.108269 9.845875 12.367096 6.148649 8.026913 6 7 8 9 10 6 N 0.000000 7 N 5.130387 0.000000 8 N 6.980245 2.254773 0.000000 9 N 7.612602 10.698600 12.768700 0.000000 10 C 3.203509 2.980903 4.424093 10.334646 0.000000 11 C 2.491471 4.471304 5.864697 10.046307 1.558366 12 C 3.551471 2.430230 3.603360 10.353994 1.549000 13 C 4.652249 3.361874 4.203360 11.780532 1.536038 14 C 3.034574 5.407051 6.926107 10.128105 2.553835 15 C 1.297454 4.929527 6.487759 8.869615 2.547015 16 C 5.509513 4.205701 4.390071 12.886106 2.574282 17 C 5.475843 3.643991 4.509523 12.167821 2.548439 18 C 1.379295 6.027221 7.802859 6.864820 4.411314 19 C 6.842391 5.099847 4.860424 14.184465 3.864204 20 C 6.815353 4.634449 4.967491 13.524032 3.842684 21 C 6.049411 2.199937 1.323639 12.301634 3.533941 22 C 2.314179 6.502401 7.985321 7.766079 4.791733 23 C 7.380686 5.253375 5.111315 14.449859 4.328414 24 C 2.458250 6.738998 8.670044 5.389327 5.516175 25 C 6.440812 1.321879 1.355371 11.803414 4.085032 26 C 3.736036 7.974661 9.821684 4.831790 6.818997 27 C 2.841449 6.462189 8.566693 4.832301 5.547190 28 C 4.873867 8.821477 10.748213 3.509339 7.912316 29 C 4.224038 7.476056 9.610265 3.509752 6.841402 30 C 5.069689 8.600095 10.652693 2.595174 7.922870 31 C 6.470820 9.731134 11.799371 1.160001 9.244371 32 H 3.327966 4.961008 5.978796 10.940199 2.140744 33 H 2.964147 2.720436 4.198896 9.368936 2.164732 34 H 3.991377 3.305040 3.917086 10.998366 2.197745 35 H 2.808534 5.334661 7.110541 9.347473 2.830014 36 H 4.068654 5.512391 6.830456 11.091887 2.771330 37 H 3.275004 6.411616 7.883659 10.194466 3.500353 38 H 3.769540 1.992454 4.082279 9.653224 1.934936 39 H 5.247116 3.539390 4.825745 11.464121 2.713513 40 H 7.577883 5.922803 5.388328 15.027492 4.725739 41 H 7.554830 5.217772 5.568706 13.929983 4.711417 42 H 6.375432 3.227746 2.152861 12.897717 3.925030 43 H 3.356744 7.350533 8.732749 7.730671 5.807883 44 H 7.161951 2.101102 2.150413 12.002019 4.923946 45 H 4.090993 8.431216 10.131710 5.633760 7.126157 46 H 2.472629 5.647039 7.817978 5.649926 4.744597 47 H 5.836501 9.802524 11.669834 3.492125 8.900169 48 H 4.856463 7.560577 9.748993 3.492492 7.154427 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075419 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166829 3.088443 1.393901 3.837532 4.492077 17 C 3.567254 3.638337 1.394849 3.628522 4.912770 18 C 3.672808 4.411979 5.890260 4.293297 2.217676 19 C 4.447711 4.387820 2.448947 4.860644 5.831848 20 C 4.744810 4.797877 2.438521 4.689574 6.168730 21 C 4.829819 2.528380 3.456444 6.032856 5.414212 22 C 3.915454 4.551358 6.182104 4.770525 2.436310 23 C 5.075544 5.073217 2.792477 5.193534 6.529441 24 C 4.941083 5.523932 7.021223 5.352813 3.585983 25 C 5.612394 3.475188 4.082791 6.531281 6.171786 26 C 6.160060 6.703451 8.326689 6.588486 4.722489 27 C 5.226084 5.710718 7.009131 5.442462 4.126580 28 C 7.353977 7.817159 9.424485 7.674109 5.972496 29 C 6.587474 6.981140 8.277642 6.710347 5.511269 30 C 7.538430 7.938843 9.403972 7.727867 6.302862 31 C 8.919138 9.262497 10.705718 9.041873 7.719960 32 H 1.093361 2.820319 2.635198 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184319 2.624639 34 H 2.746494 1.088993 2.863167 4.224696 3.072732 35 H 2.167598 4.191677 3.541384 1.090545 2.755718 36 H 2.171108 4.245504 2.704247 1.092563 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726278 38 H 3.224505 2.424310 2.713553 3.780869 3.754885 39 H 3.755004 3.880100 2.130443 3.634373 4.939092 40 H 5.160536 5.068031 3.424298 5.641062 6.474504 41 H 5.625923 5.705835 3.422496 5.392477 7.024421 42 H 4.988065 2.864141 3.752877 6.272105 5.569384 43 H 4.950297 5.421961 7.181676 5.813763 3.495943 44 H 6.467500 4.458298 4.880762 7.254565 7.021124 45 H 6.338505 6.921097 8.607444 6.861574 4.845906 46 H 4.583225 5.063532 6.148093 4.728185 3.726673 47 H 8.289248 8.742870 10.415737 8.629906 6.866028 48 H 7.054685 7.380653 8.513461 7.064992 6.144481 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630666 6.796809 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512650 4.146247 6.839430 4.231980 4.779337 22 C 6.655689 7.280759 1.367527 8.011133 8.550966 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900707 7.769914 1.475711 9.254214 9.142751 25 C 4.684832 4.171941 7.311827 5.296249 4.834831 26 C 9.124260 9.134446 2.510005 10.489525 10.501687 27 C 8.073980 7.529420 2.484057 9.380429 8.907531 28 C 10.313598 10.123247 3.780472 11.671549 11.503346 29 C 9.392799 8.694981 3.763680 10.681022 10.061433 30 C 10.435235 9.928397 4.269681 11.759934 11.305614 31 C 11.782985 11.147784 5.704831 13.092665 12.514534 32 H 2.751524 3.851417 4.310059 3.981729 4.821657 33 H 4.138267 4.472277 3.620144 5.461275 5.724229 34 H 2.923647 4.159915 4.699407 4.202537 5.157461 35 H 4.563981 3.834159 4.110213 5.585844 4.990186 36 H 3.375102 3.006844 5.356557 4.162117 3.855519 37 H 4.556885 4.632062 4.321608 5.525399 5.585756 38 H 3.997448 2.872096 4.913253 5.045401 4.186478 39 H 3.350832 1.082975 6.587528 3.865994 2.145346 40 H 2.151576 3.865440 8.647521 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413920 4.632965 7.091048 4.060335 5.146423 43 H 7.572997 8.317825 2.212376 8.918183 9.575201 44 H 5.569301 4.710965 8.037657 6.064279 5.265055 45 H 9.262125 9.535486 2.740312 10.628007 10.875577 46 H 7.297088 6.558663 2.673345 8.561370 7.928415 47 H 11.252923 11.158231 4.654762 12.618530 12.536046 48 H 9.718159 8.765720 4.630847 10.952533 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888208 0.000000 23 C 4.793356 8.844421 0.000000 24 C 7.843484 2.537863 9.783524 0.000000 25 C 2.091331 7.716215 5.337621 8.016028 0.000000 26 C 8.969243 3.031494 11.090753 1.400543 9.219371 27 C 7.912398 3.763488 9.721796 1.400290 7.723136 28 C 9.999778 4.411584 12.189338 2.421707 10.038473 29 C 9.060266 4.946467 10.952167 2.422040 8.678491 30 C 10.041717 5.207866 12.127885 2.794154 9.794158 31 C 11.273758 6.619057 13.399591 4.229326 10.874802 32 H 4.832757 4.221057 4.846764 5.693994 5.970479 33 H 3.238881 3.841748 6.110486 4.618047 3.884570 34 H 2.644493 4.519793 5.146224 5.958046 4.136263 35 H 6.343517 4.880735 5.735020 4.918807 6.513614 36 H 6.019829 5.791746 4.337330 6.413458 6.495760 37 H 6.910560 4.656926 5.955576 5.393427 7.551919 38 H 3.704528 5.656341 5.087190 5.589040 3.184287 39 H 4.595392 7.261750 3.369127 7.389950 4.182202 40 H 4.722685 8.516344 2.161401 9.973843 6.027010 41 H 5.583598 9.420761 2.144272 9.812075 5.308402 42 H 1.080324 6.936082 4.875486 8.214201 3.150689 43 H 7.627252 1.079887 9.814687 2.942648 8.520822 44 H 3.135597 8.553220 5.900968 8.605996 1.080414 45 H 9.184897 2.744488 11.344374 2.162215 9.659793 46 H 7.222538 4.025581 8.807568 2.146609 6.914094 47 H 10.899935 5.074697 13.184830 3.404348 11.001050 48 H 9.327618 5.884760 11.093442 3.405004 8.707916 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720236 2.453947 2.454116 1.435173 32 H 6.803776 6.149497 8.073721 7.527965 8.391103 33 H 5.758157 4.829090 6.832901 6.067749 6.966314 34 H 7.024224 6.363353 8.231548 7.673486 8.518227 35 H 6.212548 4.762700 7.163972 5.943273 7.049125 36 H 7.669843 6.423399 8.738982 7.662103 8.736763 37 H 6.492360 5.654846 7.606852 6.901466 7.786431 38 H 6.948550 5.178298 7.790325 6.254731 7.489989 39 H 8.782993 6.971435 9.664039 8.044327 9.336835 40 H 11.151136 10.207629 12.381894 11.535482 12.558979 41 H 11.193820 9.449408 12.122715 10.524683 11.819567 42 H 9.271622 8.449110 10.384330 9.654578 10.558955 43 H 2.929388 4.299312 4.257796 5.299996 5.282790 44 H 9.813105 8.162552 10.524932 8.998813 10.153743 45 H 1.084255 3.402137 2.131734 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280730 3.311170 0.000000 34 H 9.882548 2.593380 1.778221 0.000000 35 H 8.298472 3.058451 4.284250 4.731334 0.000000 36 H 10.024481 2.492502 4.744048 4.530424 1.775871 37 H 9.105325 2.474291 4.898211 4.856640 1.774414 38 H 8.657042 4.034873 2.572958 3.479160 3.481820 39 H 10.487247 4.307464 4.508507 4.617102 3.520605 40 H 13.918424 4.511654 6.141410 4.677969 6.461241 41 H 12.964925 5.797723 6.571340 6.157234 5.546259 42 H 11.839227 4.756537 3.631928 2.540549 6.742438 43 H 6.622687 5.156362 4.672062 5.294027 5.938838 44 H 11.139224 6.907510 4.774857 5.187931 7.120435 45 H 4.583612 6.828071 6.012675 7.077042 6.644727 46 H 4.597285 5.590139 4.284121 5.828374 3.961304 47 H 2.675854 8.947493 7.747412 9.089534 8.163990 48 H 2.675816 8.060187 6.518536 8.176533 6.188651 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815871 0.000000 39 H 3.153422 4.692143 2.393194 0.000000 40 H 4.969729 6.178759 6.022914 4.948357 0.000000 41 H 4.520727 6.287315 4.733356 2.493877 4.298097 42 H 6.245871 7.042959 4.521945 5.253632 4.319430 43 H 6.830305 5.623520 6.644828 8.319565 9.356130 44 H 7.183503 8.308041 3.708113 4.556727 6.825978 45 H 7.949629 6.654915 7.500410 9.294680 11.201848 46 H 5.632111 5.100625 4.219744 5.944614 9.440879 47 H 9.706829 8.492719 8.836574 10.724860 13.291611 48 H 7.932631 7.349275 6.310177 8.009607 11.864279 41 42 43 44 45 41 H 0.000000 42 H 6.041423 0.000000 43 H 10.463963 7.607166 0.000000 44 H 5.538939 4.166622 9.360813 0.000000 45 H 11.637311 9.365386 2.295201 10.335262 0.000000 46 H 8.426313 7.828512 4.766008 7.323412 4.294959 47 H 13.175715 11.237882 4.714523 11.497777 2.454783 48 H 10.460262 10.015494 6.315922 8.905028 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627143 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981819367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560660683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2485 958. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003472 -0.000002333 2 9 0.000000412 -0.000002273 -0.000000350 3 9 -0.000000288 0.000002026 0.000000494 4 8 -0.000000278 0.000001710 0.000000659 5 7 0.000000228 -0.000000839 0.000003392 6 7 0.000000101 -0.000000282 -0.000001758 7 7 -0.000000022 0.000000538 0.000004110 8 7 0.000000084 -0.000000835 0.000005830 9 7 -0.000000339 0.000001940 -0.000000586 10 6 -0.000000029 0.000000199 0.000000065 11 6 -0.000000031 -0.000000367 -0.000001773 12 6 0.000000205 -0.000001323 0.000001541 13 6 -0.000000124 0.000000674 0.000000200 14 6 -0.000000245 0.000001116 -0.000003141 15 6 0.000000115 -0.000001394 -0.000001779 16 6 -0.000000060 -0.000000584 -0.000000138 17 6 -0.000000373 0.000002429 0.000000683 18 6 0.000000137 -0.000001599 -0.000001771 19 6 0.000000186 -0.000000157 0.000000141 20 6 -0.000000515 0.000002900 0.000000698 21 6 0.000000412 -0.000001707 0.000004215 22 6 0.000000486 -0.000003299 -0.000002110 23 6 -0.000000358 0.000001592 0.000000308 24 6 0.000000166 -0.000000765 -0.000001524 25 6 0.000000162 0.000000640 0.000005611 26 6 0.000000339 -0.000001793 -0.000001979 27 6 -0.000000175 0.000000929 -0.000000951 28 6 0.000000128 -0.000001076 -0.000001696 29 6 -0.000000287 0.000001576 -0.000000609 30 6 -0.000000152 0.000000635 -0.000001118 31 6 -0.000000247 0.000001345 -0.000000769 32 1 0.000000232 -0.000001354 -0.000002185 33 1 0.000000308 -0.000001525 0.000001621 34 1 0.000000498 -0.000002591 0.000001094 35 1 -0.000000445 0.000002184 -0.000002731 36 1 -0.000000355 0.000001774 -0.000003056 37 1 -0.000000238 0.000000705 -0.000004459 38 1 -0.000000283 0.000001787 0.000001920 39 1 -0.000000561 0.000003424 0.000000820 40 1 0.000000180 -0.000001181 -0.000000205 41 1 -0.000000732 0.000004254 0.000000941 42 1 0.000000636 -0.000002828 0.000003738 43 1 0.000000704 -0.000004415 -0.000002367 44 1 -0.000000140 0.000001661 0.000006615 45 1 0.000000475 -0.000003054 -0.000002662 46 1 -0.000000306 0.000001612 -0.000000471 47 1 0.000000279 -0.000001824 -0.000002155 48 1 -0.000000519 0.000002886 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006615 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000062 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.46D-11 DEPred=-3.62D-11 R= 6.78D-01 Trust test= 6.78D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.62312164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60484 0.39516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64545 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 -0.00000 -0.00000 -0.00000 1.96075 A17 1.85602 -0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A27 2.14462 0.00000 -0.00000 0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89214 0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.150856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700911 2.596252 2 9 0 -3.549663 -1.000725 1.766284 3 9 0 -6.991801 -0.957064 -1.399255 4 8 0 -0.814824 0.236743 -1.265408 5 7 0 -2.119555 2.019195 0.700740 6 7 0 1.555873 -1.052536 0.249822 7 7 0 -1.849157 2.725820 -0.421514 8 7 0 -3.659139 3.572182 0.623302 9 7 0 8.633487 0.989732 -1.670649 10 6 0 -1.514221 -0.222260 -0.134413 11 6 0 -0.878663 -1.580668 0.289022 12 6 0 -1.367540 0.817611 1.004250 13 6 0 -2.998775 -0.433046 -0.467698 14 6 0 -0.819010 -2.561811 -0.886248 15 6 0 0.489604 -1.408134 0.897903 16 6 0 -3.943027 -0.806583 0.487194 17 6 0 -3.470925 -0.247103 -1.766968 18 6 0 2.659169 -0.984109 1.074752 19 6 0 -5.286094 -0.988975 0.207918 20 6 0 -4.810059 -0.419457 -2.100318 21 6 0 -3.204214 2.529805 1.300438 22 6 0 2.417778 -1.300104 2.383189 23 6 0 -5.695336 -0.787492 -1.100830 24 6 0 3.954247 -0.573954 0.498324 25 6 0 -2.799508 3.644622 -0.422077 26 6 0 5.152428 -0.726739 1.207223 27 6 0 3.990755 -0.016931 -0.785889 28 6 0 6.357909 -0.324194 0.655465 29 6 0 5.190827 0.387117 -1.349240 30 6 0 6.380019 0.235842 -0.627357 31 6 0 7.626253 0.652487 -1.204443 32 1 0 -1.530058 -1.997429 1.061959 33 1 0 -0.313441 1.081784 1.108028 34 1 0 -1.735755 0.429459 1.952755 35 1 0 -0.160525 -2.178943 -1.666695 36 1 0 -1.815218 -2.714715 -1.308010 37 1 0 -0.436376 -3.526965 -0.546298 38 1 0 -1.012980 1.183490 -1.365918 39 1 0 -2.758188 0.034092 -2.532325 40 1 0 -5.982964 -1.275817 0.984947 41 1 0 -5.163943 -0.272677 -3.113413 42 1 0 -3.613639 2.120729 2.212649 43 1 0 3.102713 -1.306909 3.218039 44 1 0 -2.867045 4.390554 -1.200741 45 1 0 5.152900 -1.174378 2.194760 46 1 0 3.064503 0.097415 -1.336219 47 1 0 7.280883 -0.447289 1.210387 48 1 0 5.210510 0.820056 -2.342907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599745 4.266360 6.292704 0.000000 5 N 5.073804 3.507208 6.083328 2.957227 0.000000 6 N 2.560109 5.326241 8.705820 3.094894 4.811198 7 N 5.960555 4.643847 6.400500 2.824448 1.353472 8 N 7.159381 4.714856 5.975905 4.773102 2.188169 9 N 9.347969 12.814195 15.748438 9.486928 11.059439 10 C 3.851029 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106908 6.372567 2.392344 3.829927 12 C 3.663094 2.940868 6.368565 2.407125 1.449637 13 C 5.014889 2.369897 4.133600 2.419628 2.855128 14 C 3.920832 4.114533 6.398572 2.824125 5.019518 15 C 1.745011 4.151595 7.839120 3.014476 4.311979 16 C 5.234333 1.352219 3.588364 3.734407 3.369818 17 C 6.251448 3.613587 3.610516 2.746004 3.612740 18 C 2.534318 6.247247 9.963065 4.362965 5.656494 19 C 6.542719 2.333202 2.343813 4.864702 4.395330 20 C 7.400213 4.108172 2.353828 4.133954 4.586040 21 C 5.943056 3.577847 5.813124 4.189377 1.340465 22 C 1.715536 6.006710 10.147154 5.111152 5.868201 23 C 7.497853 3.587439 1.341132 4.989543 4.889719 24 C 3.981575 7.622239 11.115914 5.148982 6.607304 25 C 7.097832 5.189499 6.301247 4.032842 2.089274 26 C 4.705542 8.724335 12.422925 6.530720 7.789635 27 C 4.968963 8.021181 11.039774 4.836102 6.609974 28 C 6.079533 9.992578 13.521729 7.446644 8.795506 29 C 6.287211 9.382365 12.256661 6.008119 7.765808 30 C 6.759383 10.288693 13.447097 7.223080 8.785610 31 C 8.190405 11.681585 14.707688 8.451529 10.023891 32 H 2.775221 2.359724 6.080342 3.304500 4.075690 33 H 3.334329 3.904265 7.419155 2.568789 2.075252 34 H 3.346379 2.317426 6.386269 3.352883 2.059637 35 H 4.388033 4.965863 6.944843 2.534695 5.202586 36 H 4.787510 3.923945 5.467602 3.116682 5.151466 37 H 3.827468 4.628442 7.092638 3.850433 5.928581 38 H 5.212871 4.584348 6.350542 0.972470 2.488772 39 H 6.458638 4.491694 4.493297 2.328693 3.847232 40 H 6.949116 2.570430 2.608405 5.836231 5.085647 41 H 8.353042 5.191087 2.597650 4.752837 5.391543 42 H 5.823264 3.153856 5.825001 4.845580 2.128019 43 H 2.452411 6.815824 11.105899 6.150712 6.683700 44 H 8.043824 6.191534 6.756481 4.633566 3.130130 45 H 4.439176 8.714835 12.667199 7.041147 8.082055 46 H 4.898311 7.387735 10.111634 3.882475 5.892105 47 H 6.780117 10.858916 14.518251 8.493406 9.731984 48 H 7.108269 9.845879 12.367094 6.148651 8.026928 6 7 8 9 10 6 N 0.000000 7 N 5.130389 0.000000 8 N 6.980247 2.254773 0.000000 9 N 7.612601 10.698606 12.768708 0.000000 10 C 3.203509 2.980903 4.424092 10.334647 0.000000 11 C 2.491471 4.471304 5.864695 10.046307 1.558366 12 C 3.551472 2.430230 3.603360 10.353997 1.549000 13 C 4.652249 3.361873 4.203357 11.780532 1.536038 14 C 3.034574 5.407053 6.926105 10.128102 2.553835 15 C 1.297455 4.929527 6.487759 8.869615 2.547015 16 C 5.509513 4.205700 4.390069 12.886107 2.574282 17 C 5.475843 3.643988 4.509518 12.167819 2.548439 18 C 1.379295 6.027220 7.802859 6.864820 4.411313 19 C 6.842391 5.099846 4.860420 14.184465 3.864204 20 C 6.815353 4.634447 4.967485 13.524030 3.842684 21 C 6.049412 2.199937 1.323639 12.301640 3.533940 22 C 2.314179 6.502396 7.985317 7.766080 4.791731 23 C 7.380686 5.253373 5.111310 14.449858 4.328414 24 C 2.458250 6.738998 8.670046 5.389327 5.516175 25 C 6.440813 1.321879 1.355371 11.803421 4.085032 26 C 3.736037 7.974656 9.821680 4.831790 6.818995 27 C 2.841448 6.462199 8.566704 4.832301 5.547192 28 C 4.873867 8.821474 10.748210 3.509339 7.912315 29 C 4.224038 7.476067 9.610278 3.509752 6.841404 30 C 5.069689 8.600098 10.652699 2.595174 7.922870 31 C 6.470820 9.731139 11.799378 1.160001 9.244371 32 H 3.327966 4.961007 5.978793 10.940198 2.140744 33 H 2.964148 2.720436 4.198896 9.368940 2.164732 34 H 3.991378 3.305040 3.917086 10.998370 2.197745 35 H 2.808532 5.334665 7.110543 9.347468 2.830016 36 H 4.068653 5.512391 6.830453 11.091884 2.771329 37 H 3.275005 6.411617 7.883657 10.194466 3.500353 38 H 3.769540 1.992454 4.082279 9.653224 1.934936 39 H 5.247116 3.539387 4.825740 11.464118 2.713513 40 H 7.577883 5.922803 5.388325 15.027493 4.725740 41 H 7.554830 5.217769 5.568699 13.929980 4.711417 42 H 6.375433 3.227746 2.152861 12.897723 3.925029 43 H 3.356744 7.350528 8.732745 7.730672 5.807881 44 H 7.161952 2.101102 2.150413 12.002027 4.923945 45 H 4.090994 8.431206 10.131700 5.633760 7.126154 46 H 2.472626 5.647057 7.817997 5.649925 4.744601 47 H 5.836502 9.802517 11.669828 3.492125 8.900167 48 H 4.856461 7.560594 9.749013 3.492491 7.154430 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910929 3.075419 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166829 3.088444 1.393901 3.837531 4.492077 17 C 3.567255 3.638336 1.394849 3.628524 4.912770 18 C 3.672807 4.411979 5.890260 4.293297 2.217676 19 C 4.447710 4.387820 2.448947 4.860643 5.831849 20 C 4.744811 4.797876 2.438521 4.689576 6.168730 21 C 4.829818 2.528380 3.456442 6.032855 5.414212 22 C 3.915454 4.551355 6.182103 4.770526 2.436310 23 C 5.075544 5.073217 2.792477 5.193535 6.529441 24 C 4.941083 5.523933 7.021223 5.352812 3.585983 25 C 5.612394 3.475188 4.082789 6.531281 6.171786 26 C 6.160061 6.703447 8.326688 6.588489 4.722490 27 C 5.226083 5.710726 7.009132 5.442456 4.126580 28 C 7.353978 7.817157 9.424484 7.674111 5.972497 29 C 6.587472 6.981148 8.277643 6.710342 5.511268 30 C 7.538430 7.938846 9.403972 7.727866 6.302862 31 C 8.919138 9.262500 10.705718 9.041871 7.719960 32 H 1.093361 2.820318 2.635199 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184319 2.624639 34 H 2.746493 1.088993 2.863167 4.224695 3.072731 35 H 2.167598 4.191679 3.541386 1.090545 2.755716 36 H 2.171108 4.245503 2.704247 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726279 38 H 3.224506 2.424310 2.713553 3.780871 3.754884 39 H 3.755005 3.880099 2.130443 3.634377 4.939092 40 H 5.160536 5.068032 3.424298 5.641060 6.474505 41 H 5.625924 5.705835 3.422496 5.392480 7.024422 42 H 4.988063 2.864141 3.752876 6.272104 5.569383 43 H 4.950297 5.421957 7.181675 5.813765 3.495943 44 H 6.467499 4.458298 4.880760 7.254566 7.021124 45 H 6.338506 6.921089 8.607442 6.861581 4.845907 46 H 4.583223 5.063545 6.148095 4.728175 3.726672 47 H 8.289250 8.742865 10.415736 8.629910 6.866028 48 H 7.054683 7.380664 8.513462 7.064984 6.144480 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630666 6.796808 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512648 4.146243 6.839429 4.231978 4.779333 22 C 6.655689 7.280758 1.367527 8.011133 8.550966 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900707 7.769913 1.475711 9.254214 9.142750 25 C 4.684830 4.171937 7.311826 5.296246 4.834826 26 C 9.124260 9.134445 2.510006 10.489525 10.501686 27 C 8.073982 7.529419 2.484057 9.380429 8.907530 28 C 10.313598 10.123246 3.780472 11.671549 11.503345 29 C 9.392800 8.694980 3.763680 10.681023 10.061432 30 C 10.435236 9.928395 4.269681 11.759934 11.305613 31 C 11.782986 11.147782 5.704831 13.092665 12.514532 32 H 2.751524 3.851419 4.310059 3.981730 4.821659 33 H 4.138268 4.472276 3.620143 5.461275 5.724228 34 H 2.923648 4.159914 4.699406 4.202537 5.157461 35 H 4.563982 3.834163 4.110211 5.585845 4.990189 36 H 3.375100 3.006845 5.356557 4.162115 3.855520 37 H 4.556882 4.632063 4.321611 5.525396 5.585757 38 H 3.997448 2.872094 4.913251 5.045401 4.186477 39 H 3.350832 1.082975 6.587526 3.865994 2.145347 40 H 2.151576 3.865440 8.647521 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413919 4.632963 7.091047 4.060333 5.146420 43 H 7.572997 8.317824 2.212376 8.918183 9.575200 44 H 5.569299 4.710960 8.037656 6.064277 5.265049 45 H 9.262124 9.535485 2.740312 10.628006 10.875576 46 H 7.297090 6.558662 2.673345 8.561372 7.928413 47 H 11.252922 11.158229 4.654762 12.618529 12.536045 48 H 9.718161 8.765720 4.630847 10.952534 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888204 0.000000 23 C 4.793353 8.844421 0.000000 24 C 7.843486 2.537863 9.783524 0.000000 25 C 2.091330 7.716211 5.337617 8.016029 0.000000 26 C 8.969238 3.031494 11.090752 1.400543 9.219365 27 C 7.912408 3.763489 9.721795 1.400290 7.723147 28 C 9.999775 4.411583 12.189337 2.421707 10.038470 29 C 9.060277 4.946468 10.952167 2.422041 8.678503 30 C 10.041722 5.207866 12.127884 2.794154 9.794163 31 C 11.273764 6.619058 13.399589 4.229326 10.874808 32 H 4.832754 4.221057 4.846766 5.693994 5.970477 33 H 3.238882 3.841743 6.110486 4.618048 3.884570 34 H 2.644493 4.519789 5.146225 5.958047 4.136263 35 H 6.343518 4.880734 5.735021 4.918805 6.513617 36 H 6.019826 5.791747 4.337330 6.413457 6.495758 37 H 6.910558 4.656930 5.955575 5.393429 7.551919 38 H 3.704528 5.656337 5.087189 5.589039 3.184288 39 H 4.595388 7.261749 3.369127 7.389949 4.182197 40 H 4.722684 8.516345 2.161401 9.973844 6.027008 41 H 5.583594 9.420761 2.144272 9.812074 5.308396 42 H 1.080324 6.936078 4.875484 8.214202 3.150689 43 H 7.627247 1.079887 9.814687 2.942649 8.520817 44 H 3.135597 8.553216 5.900963 8.605997 1.080414 45 H 9.184887 2.744486 11.344373 2.162215 9.659782 46 H 7.222555 4.025582 8.807568 2.146609 6.914113 47 H 10.899929 5.074697 13.184829 3.404348 11.001043 48 H 9.327635 5.884761 11.093441 3.405004 8.707935 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720235 2.453947 2.454116 1.435173 32 H 6.803777 6.149495 8.073722 7.527964 8.391103 33 H 5.758152 4.829099 6.832899 6.067758 6.966318 34 H 7.024220 6.363360 8.231546 7.673493 8.518230 35 H 6.212550 4.762692 7.163973 5.943266 7.049122 36 H 7.669846 6.423393 8.738984 7.662097 8.736760 37 H 6.492368 5.654841 7.606858 6.901461 7.786432 38 H 6.948546 5.178302 7.790322 6.254735 7.489990 39 H 8.782992 6.971433 9.664037 8.044325 9.336832 40 H 11.151136 10.207630 12.381894 11.535483 12.558980 41 H 11.193819 9.449406 12.122713 10.524680 11.819565 42 H 9.271617 8.449120 10.384327 9.654589 10.558960 43 H 2.929387 4.299314 4.257795 5.299998 5.282792 44 H 9.813100 8.162564 10.524929 8.998825 10.153748 45 H 1.084255 3.402137 2.131734 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280734 3.311168 0.000000 34 H 9.882551 2.593378 1.778221 0.000000 35 H 8.298468 3.058451 4.284252 4.731334 0.000000 36 H 10.024477 2.492503 4.744048 4.530423 1.775871 37 H 9.105326 2.474290 4.898211 4.856638 1.774414 38 H 8.657042 4.034873 2.572958 3.479161 3.481824 39 H 10.487245 4.307466 4.508505 4.617101 3.520610 40 H 13.918425 4.511654 6.141410 4.677970 6.461241 41 H 12.964922 5.797725 6.571339 6.157233 5.546263 42 H 11.839232 4.756534 3.631928 2.540549 6.742439 43 H 6.622688 5.156362 4.672056 5.294024 5.938837 44 H 11.139230 6.907508 4.774857 5.187931 7.120439 45 H 4.583611 6.828073 6.012665 7.077035 6.644732 46 H 4.597285 5.590137 4.284137 5.828385 3.961291 47 H 2.675854 8.947494 7.747406 9.089530 8.163993 48 H 2.675816 8.060186 6.518549 8.176544 6.188641 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815873 0.000000 39 H 3.153424 4.692147 2.393192 0.000000 40 H 4.969727 6.178755 6.022914 4.948357 0.000000 41 H 4.520729 6.287317 4.733355 2.493878 4.298097 42 H 6.245869 7.042956 4.521945 5.253629 4.319430 43 H 6.830306 5.623525 6.644824 8.319563 9.356131 44 H 7.183502 8.308041 3.708113 4.556723 6.825975 45 H 7.949635 6.654928 7.500403 9.294679 11.201848 46 H 5.632100 5.100614 4.219752 5.944612 9.440881 47 H 9.706833 8.492728 8.836569 10.724858 13.291611 48 H 7.932621 7.349266 6.310184 8.009605 11.864280 41 42 43 44 45 41 H 0.000000 42 H 6.041420 0.000000 43 H 10.463963 7.607161 0.000000 44 H 5.538933 4.166622 9.360807 0.000000 45 H 11.637311 9.365376 2.295198 10.335251 0.000000 46 H 8.426311 7.828528 4.766010 7.323432 4.294959 47 H 13.175714 11.237876 4.714522 11.497770 2.454783 48 H 10.460259 10.015510 6.315925 8.905048 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627143 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8983369412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8562210636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2294 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000003578 -0.000002300 2 9 0.000000397 -0.000002277 -0.000000372 3 9 -0.000000340 0.000002025 0.000000469 4 8 -0.000000284 0.000001650 0.000000633 5 7 0.000000235 -0.000000907 0.000003290 6 7 0.000000062 -0.000000376 -0.000001664 7 7 -0.000000047 0.000000583 0.000004185 8 7 0.000000274 -0.000000685 0.000005786 9 7 -0.000000390 0.000001927 -0.000000546 10 6 -0.000000021 0.000000216 0.000000154 11 6 0.000000004 -0.000000410 -0.000001791 12 6 0.000000268 -0.000001329 0.000001543 13 6 -0.000000097 0.000000673 0.000000297 14 6 -0.000000268 0.000001183 -0.000003078 15 6 0.000000146 -0.000001191 -0.000001880 16 6 0.000000099 -0.000000559 -0.000000074 17 6 -0.000000435 0.000002397 0.000000556 18 6 0.000000278 -0.000001543 -0.000001792 19 6 0.000000010 -0.000000150 0.000000024 20 6 -0.000000472 0.000002894 0.000000672 21 6 0.000000380 -0.000001681 0.000004227 22 6 0.000000511 -0.000003278 -0.000002211 23 6 -0.000000278 0.000001588 0.000000422 24 6 0.000000096 -0.000000816 -0.000001574 25 6 0.000000031 0.000000556 0.000005565 26 6 0.000000203 -0.000001804 -0.000002045 27 6 -0.000000192 0.000000867 -0.000000778 28 6 0.000000172 -0.000001150 -0.000001696 29 6 -0.000000411 0.000001650 -0.000000636 30 6 -0.000000207 0.000000586 -0.000001002 31 6 -0.000000037 0.000001431 -0.000000901 32 1 0.000000183 -0.000001398 -0.000002187 33 1 0.000000294 -0.000001494 0.000001635 34 1 0.000000479 -0.000002581 0.000001097 35 1 -0.000000438 0.000002195 -0.000002755 36 1 -0.000000373 0.000001763 -0.000003065 37 1 -0.000000218 0.000000710 -0.000004473 38 1 -0.000000282 0.000001809 0.000001931 39 1 -0.000000581 0.000003405 0.000000803 40 1 0.000000202 -0.000001163 -0.000000183 41 1 -0.000000719 0.000004246 0.000000956 42 1 0.000000595 -0.000002883 0.000003794 43 1 0.000000714 -0.000004418 -0.000002346 44 1 -0.000000149 0.000001651 0.000006629 45 1 0.000000498 -0.000003104 -0.000002671 46 1 -0.000000287 0.000001675 -0.000000458 47 1 0.000000299 -0.000001864 -0.000002177 48 1 -0.000000505 0.000002961 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006629 RMS 0.000001828 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 0.000000040 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 2.00D-11 DEPred=-1.15D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.65932465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936210D-03 Skip linear search -- no minimum in search direction. 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 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64545 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00320 D122 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.083807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700934 2.596248 2 9 0 -3.549661 -1.000699 1.766293 3 9 0 -6.991806 -0.957069 -1.399239 4 8 0 -0.814828 0.236730 -1.265419 5 7 0 -2.119544 2.019198 0.700724 6 7 0 1.555869 -1.052536 0.249823 7 7 0 -1.849150 2.725814 -0.421536 8 7 0 -3.659117 3.572195 0.623291 9 7 0 8.633479 0.989766 -1.670631 10 6 0 -1.514220 -0.222263 -0.134419 11 6 0 -0.878666 -1.580672 0.289021 12 6 0 -1.367532 0.817613 1.004238 13 6 0 -2.998777 -0.433048 -0.467696 14 6 0 -0.819016 -2.561819 -0.886245 15 6 0 0.489601 -1.408140 0.897902 16 6 0 -3.943027 -0.806571 0.487202 17 6 0 -3.470928 -0.247121 -1.766968 18 6 0 2.659167 -0.984117 1.074752 19 6 0 -5.286096 -0.988962 0.207932 20 6 0 -4.810064 -0.419476 -2.100313 21 6 0 -3.204194 2.529819 1.300429 22 6 0 2.417778 -1.300127 2.383186 23 6 0 -5.695339 -0.787496 -1.100818 24 6 0 3.954243 -0.573955 0.498327 25 6 0 -2.799495 3.644623 -0.422096 26 6 0 5.152428 -0.726768 1.207214 27 6 0 3.990746 -0.016895 -0.785871 28 6 0 6.357908 -0.324215 0.655459 29 6 0 5.190817 0.387162 -1.349217 30 6 0 6.380013 0.235858 -0.627347 31 6 0 7.626246 0.652513 -1.204429 32 1 0 -1.530062 -1.997428 1.061960 33 1 0 -0.313431 1.081784 1.108010 34 1 0 -1.735743 0.429467 1.952746 35 1 0 -0.160532 -2.178954 -1.666694 36 1 0 -1.815224 -2.714725 -1.308005 37 1 0 -0.436382 -3.526972 -0.546292 38 1 0 -1.012982 1.183477 -1.365935 39 1 0 -2.758193 0.034063 -2.532330 40 1 0 -5.982964 -1.275793 0.984966 41 1 0 -5.163949 -0.272709 -3.113409 42 1 0 -3.613615 2.120751 2.212645 43 1 0 3.102715 -1.306939 3.218034 44 1 0 -2.867034 4.390550 -1.200764 45 1 0 5.152903 -1.174437 2.194737 46 1 0 3.064491 0.097473 -1.336191 47 1 0 7.280885 -0.447332 1.210371 48 1 0 5.210496 0.820130 -2.342872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599757 4.266359 6.292704 0.000000 5 N 5.073821 3.507199 6.083333 2.957227 0.000000 6 N 2.560109 5.326238 8.705818 3.094894 4.811187 7 N 5.960575 4.643838 6.400503 2.824447 1.353472 8 N 7.159397 4.714848 5.975924 4.773105 2.188169 9 N 9.347969 12.814184 15.748440 9.486926 11.059411 10 C 3.851037 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106914 6.372564 2.392344 3.829927 12 C 3.663110 2.940863 6.368568 2.407125 1.449637 13 C 5.014892 2.369897 4.133600 2.419628 2.855129 14 C 3.920824 4.114545 6.398572 2.824123 5.019518 15 C 1.745011 4.151596 7.839118 3.014480 4.311979 16 C 5.234335 1.352219 3.588365 3.734406 3.369814 17 C 6.251450 3.613587 3.610516 2.746003 3.612747 18 C 2.534318 6.247244 9.963064 4.362970 5.656490 19 C 6.542718 2.333202 2.343813 4.864702 4.395329 20 C 7.400212 4.108172 2.353828 4.133953 4.586048 21 C 5.943071 3.577839 5.813140 4.189380 1.340465 22 C 1.715536 6.006709 10.147152 5.111163 5.868210 23 C 7.497851 3.587439 1.341132 4.989542 4.889723 24 C 3.981575 7.622233 11.115913 5.148985 6.607291 25 C 7.097851 5.189490 6.301257 4.032844 2.089274 26 C 4.705542 8.724332 12.422924 6.530726 7.789637 27 C 4.968961 8.021169 11.039773 4.836097 6.609939 28 C 6.079533 9.992574 13.521729 7.446648 8.795501 29 C 6.287209 9.382352 12.256662 6.008113 7.765770 30 C 6.759382 10.288684 13.447097 7.223079 8.785587 31 C 8.190405 11.681575 14.707690 8.451528 10.023865 32 H 2.775219 2.359732 6.080336 3.304500 4.075692 33 H 3.334352 3.904262 7.419158 2.568789 2.075252 34 H 3.346392 2.317421 6.386273 3.352882 2.059637 35 H 4.388029 4.965872 6.944843 2.534690 5.202584 36 H 4.787502 3.923960 5.467602 3.116680 5.151468 37 H 3.827454 4.628457 7.092637 3.850431 5.928582 38 H 5.212887 4.584345 6.350541 0.972470 2.488773 39 H 6.458640 4.491694 4.493297 2.328692 3.847242 40 H 6.949114 2.570430 2.608405 5.836231 5.085643 41 H 8.353041 5.191087 2.597650 4.752837 5.391553 42 H 5.823276 3.153850 5.825019 4.845583 2.128019 43 H 2.452411 6.815823 11.105898 6.150724 6.683714 44 H 8.043843 6.191525 6.756490 4.633568 3.130130 45 H 4.439177 8.714837 12.667197 7.041157 8.082071 46 H 4.898310 7.387720 10.111634 3.882463 5.892052 47 H 6.780117 10.858913 14.518250 8.493412 9.731988 48 H 7.108268 9.845863 12.367095 6.148641 8.026875 6 7 8 9 10 6 N 0.000000 7 N 5.130381 0.000000 8 N 6.980236 2.254773 0.000000 9 N 7.612602 10.698581 12.768671 0.000000 10 C 3.203505 2.980902 4.424095 10.334640 0.000000 11 C 2.491471 4.471304 5.864698 10.046308 1.558366 12 C 3.551461 2.430230 3.603360 10.353974 1.549000 13 C 4.652247 3.361872 4.203364 11.780528 1.536038 14 C 3.034578 5.407051 6.926110 10.128114 2.553835 15 C 1.297455 4.929529 6.487759 8.869615 2.547016 16 C 5.509511 4.205695 4.390070 12.886100 2.574282 17 C 5.475841 3.643994 4.509537 12.167821 2.548439 18 C 1.379295 6.027221 7.802853 6.864820 4.411313 19 C 6.842389 5.099842 4.860426 14.184461 3.864204 20 C 6.815351 4.634453 4.967508 13.524032 3.842684 21 C 6.049400 2.199937 1.323639 12.301605 3.533944 22 C 2.314179 6.502411 7.985325 7.766079 4.791737 23 C 7.380685 5.253374 5.111326 14.449858 4.328414 24 C 2.458250 6.738991 8.670031 5.389327 5.516172 25 C 6.440805 1.321879 1.355371 11.803390 4.085033 26 C 3.736035 7.974663 9.821679 4.831790 6.818996 27 C 2.841450 6.462166 8.566663 4.832302 5.547182 28 C 4.873866 8.821474 10.748202 3.509339 7.912314 29 C 4.224039 7.476030 9.610232 3.509753 6.841393 30 C 5.069689 8.600079 10.652669 2.595174 7.922864 31 C 6.470820 9.731117 11.799344 1.160001 9.244365 32 H 3.327967 4.961008 5.978797 10.940200 2.140744 33 H 2.964134 2.720437 4.198895 9.368912 2.164732 34 H 3.991365 3.305039 3.917085 10.998344 2.197745 35 H 2.808538 5.334661 7.110545 9.347483 2.830014 36 H 4.068657 5.512390 6.830461 11.091896 2.771330 37 H 3.275011 6.411615 7.883661 10.194481 3.500353 38 H 3.769539 1.992454 4.082282 9.653216 1.934936 39 H 5.247114 3.539398 4.825763 11.464122 2.713512 40 H 7.577881 5.922797 5.388326 15.027487 4.725740 41 H 7.554828 5.217779 5.568728 13.929985 4.711417 42 H 6.375420 3.227746 2.152861 12.897685 3.925033 43 H 3.356744 7.350547 8.732756 7.730670 5.807887 44 H 7.161946 2.101102 2.150413 12.001997 4.923946 45 H 4.090991 8.431228 10.131716 5.633760 7.126159 46 H 2.472631 5.647004 7.817939 5.649926 4.744585 47 H 5.836500 9.802526 11.669829 3.492125 8.900168 48 H 4.856464 7.560540 9.748949 3.492492 7.154415 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528182 0.000000 14 C 1.532141 3.910928 3.075420 0.000000 15 C 1.507534 2.900729 3.870975 2.495322 0.000000 16 C 3.166830 3.088442 1.393901 3.837538 4.492076 17 C 3.567250 3.638340 1.394849 3.628518 4.912768 18 C 3.672808 4.411973 5.890259 4.293298 2.217676 19 C 4.447711 4.387820 2.448947 4.860648 5.831847 20 C 4.744806 4.797880 2.438521 4.689569 6.168728 21 C 4.829820 2.528380 3.456450 6.032860 5.414210 22 C 3.915454 4.551362 6.182106 4.770522 2.436310 23 C 5.075542 5.073220 2.792477 5.193534 6.529439 24 C 4.941083 5.523921 7.021221 5.352817 3.585983 25 C 5.612395 3.475188 4.082792 6.531282 6.171787 26 C 6.160059 6.703446 8.326689 6.588484 4.722489 27 C 5.226085 5.710695 7.009126 5.442474 4.126581 28 C 7.353977 7.817151 9.424483 7.674110 5.972496 29 C 6.587475 6.981116 8.277637 6.710360 5.511269 30 C 7.538431 7.938826 9.403968 7.727875 6.302862 31 C 8.919139 9.262478 10.705715 9.041882 7.719960 32 H 1.093361 2.820320 2.635196 2.149332 2.110264 33 H 2.842342 1.091642 3.462463 4.184317 2.624639 34 H 2.746493 1.088993 2.863168 4.224696 3.072728 35 H 2.167598 4.191675 3.541387 1.090545 2.755718 36 H 2.171108 4.245504 2.704249 1.092563 3.447522 37 H 2.163665 4.706018 4.018011 1.092473 2.726277 38 H 3.224506 2.424311 2.713552 3.780868 3.754889 39 H 3.754998 3.880104 2.130443 3.634365 4.939090 40 H 5.160537 5.068031 3.424298 5.641068 6.474503 41 H 5.625918 5.705840 3.422496 5.392470 7.024418 42 H 4.988066 2.864141 3.752885 6.272110 5.569381 43 H 4.950297 5.421967 7.181678 5.813760 3.495943 44 H 6.467501 4.458298 4.880763 7.254567 7.021126 45 H 6.338502 6.921100 8.607445 6.861567 4.845904 46 H 4.583228 5.063501 6.148086 4.728204 3.726675 47 H 8.289247 8.742865 10.415736 8.629904 6.866027 48 H 7.054687 7.380623 8.513454 7.065010 6.144482 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630664 6.796809 0.000000 19 C 1.383869 2.783054 7.992409 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512650 4.146259 6.839421 4.231984 4.779352 22 C 6.655689 7.280760 1.367527 8.011132 8.550966 23 C 2.364904 2.384065 8.635366 1.385964 1.384970 24 C 7.900703 7.769914 1.475711 9.254211 9.142750 25 C 4.684828 4.171950 7.311825 5.296247 4.834842 26 C 9.124258 9.134446 2.510005 10.489523 10.501686 27 C 8.073974 7.529419 2.484057 9.380424 8.907530 28 C 10.313595 10.123247 3.780472 11.671547 11.503346 29 C 9.392792 8.694979 3.763680 10.681018 10.061433 30 C 10.435230 9.928396 4.269681 11.759931 11.305614 31 C 11.782980 11.147783 5.704831 13.092661 12.514535 32 H 2.751524 3.851412 4.310059 3.981728 4.821651 33 H 4.138267 4.472279 3.620137 5.461275 5.724232 34 H 2.923647 4.159918 4.699397 4.202538 5.157465 35 H 4.563987 3.834157 4.110215 5.585849 4.990184 36 H 3.375109 3.006837 5.356558 4.162123 3.855513 37 H 4.556891 4.632056 4.321610 5.525402 5.585751 38 H 3.997446 2.872096 4.913257 5.045399 4.186478 39 H 3.350832 1.082975 6.587528 3.865994 2.145347 40 H 2.151576 3.865440 8.647518 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413924 4.632979 7.091036 4.060343 5.146441 43 H 7.572998 8.317827 2.212376 8.918182 9.575202 44 H 5.569296 4.710973 8.037657 6.064276 5.265065 45 H 9.262125 9.535486 2.740312 10.628006 10.875576 46 H 7.297080 6.558660 2.673345 8.561365 7.928414 47 H 11.252921 11.158231 4.654762 12.618528 12.536046 48 H 9.718151 8.765718 4.630847 10.952527 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888209 0.000000 23 C 4.793367 8.844420 0.000000 24 C 7.843469 2.537862 9.783523 0.000000 25 C 2.091331 7.716223 5.337626 8.016019 0.000000 26 C 8.969236 3.031495 11.090751 1.400543 9.219371 27 C 7.912368 3.763487 9.721794 1.400290 7.723110 28 C 9.999765 4.411584 12.189336 2.421707 10.038468 29 C 9.060233 4.946466 10.952165 2.422040 8.678461 30 C 10.041693 5.207865 12.127884 2.794154 9.794140 31 C 11.273732 6.619057 13.399589 4.229327 10.874780 32 H 4.832758 4.221056 4.846760 5.693994 5.970479 33 H 3.238880 3.841755 6.110488 4.618033 3.884570 34 H 2.644493 4.519792 5.146228 5.958032 4.136263 35 H 6.343520 4.880733 5.735021 4.918812 6.513616 36 H 6.019834 5.791743 4.337330 6.413461 6.495762 37 H 6.910563 4.656921 5.955574 5.393434 7.551920 38 H 3.704531 5.656352 5.087189 5.589040 3.184290 39 H 4.595406 7.261752 3.369127 7.389950 4.182216 40 H 4.722686 8.516342 2.161401 9.973840 6.027005 41 H 5.583616 9.420761 2.144272 9.812075 5.308417 42 H 1.080324 6.936079 4.875501 8.214183 3.150689 43 H 7.627256 1.079887 9.814686 2.942648 8.520833 44 H 3.135597 8.553231 5.900971 8.605989 1.080414 45 H 9.184900 2.744489 11.344372 2.162215 9.659803 46 H 7.222499 4.025580 8.807565 2.146609 6.914057 47 H 10.899928 5.074698 13.184829 3.404348 11.001050 48 H 9.327577 5.884759 11.093440 3.405004 8.707875 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803775 6.149498 8.073721 7.527966 8.391104 33 H 5.758152 4.829060 6.832891 6.067719 6.966293 34 H 7.024216 6.363328 8.231536 7.673460 8.518208 35 H 6.212546 4.762715 7.163973 5.943288 7.049134 36 H 7.669842 6.423411 8.738983 7.662116 8.736770 37 H 6.492359 5.654865 7.606854 6.901485 7.786443 38 H 6.948555 5.178288 7.790327 6.254720 7.489984 39 H 8.782994 6.971434 9.664040 8.044327 9.336835 40 H 11.151134 10.207624 12.381890 11.535476 12.558974 41 H 11.193820 9.449409 12.122715 10.524685 11.819569 42 H 9.271611 8.449079 10.384313 9.654544 10.558928 43 H 2.929390 4.299310 4.257796 5.299994 5.282789 44 H 9.813108 8.162528 10.524929 8.998784 10.153726 45 H 1.084256 3.402137 2.131735 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797790 0.000000 33 H 8.280707 3.311172 0.000000 34 H 9.882527 2.593381 1.778221 0.000000 35 H 8.298482 3.058451 4.284247 4.731332 0.000000 36 H 10.024489 2.492502 4.744048 4.530426 1.775871 37 H 9.105339 2.474291 4.898210 4.856639 1.774414 38 H 8.657036 4.034873 2.572959 3.479161 3.481819 39 H 10.487248 4.307457 4.508509 4.617105 3.520598 40 H 13.918420 4.511654 6.141410 4.677969 6.461247 41 H 12.964927 5.797715 6.571344 6.157238 5.546255 42 H 11.839197 4.756539 3.631926 2.540549 6.742441 43 H 6.622686 5.156361 4.672072 5.294029 5.938835 44 H 11.139204 6.907509 4.774857 5.187931 7.120438 45 H 4.583612 6.828069 6.012680 7.077042 6.644719 46 H 4.597286 5.590140 4.284081 5.828343 3.961329 47 H 2.675854 8.947492 7.747407 9.089526 8.163988 48 H 2.675817 8.060189 6.518498 8.176502 6.188672 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980317 4.815870 0.000000 39 H 3.153410 4.692134 2.393196 0.000000 40 H 4.969738 6.178764 6.022911 4.948357 0.000000 41 H 4.520717 6.287306 4.733357 2.493878 4.298097 42 H 6.245879 7.042962 4.521948 5.253647 4.319435 43 H 6.830302 5.623513 6.644841 8.319568 9.356128 44 H 7.183505 8.308042 3.708115 4.556742 6.825971 45 H 7.949622 6.654905 7.500419 9.294680 11.201846 46 H 5.632129 5.100652 4.219725 5.944613 9.440873 47 H 9.706827 8.492718 8.836579 10.724861 13.291608 48 H 7.932647 7.349301 6.310159 8.009607 11.864272 41 42 43 44 45 41 H 0.000000 42 H 6.041443 0.000000 43 H 10.463964 7.607164 0.000000 44 H 5.538954 4.166622 9.360827 0.000000 45 H 11.637310 9.365384 2.295205 10.335275 0.000000 46 H 8.426315 7.828473 4.766005 7.323377 4.294959 47 H 13.175715 11.237870 4.714524 11.497780 2.454784 48 H 10.460265 10.015452 6.315920 8.904987 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833790 0.0627144 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8982264596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8561106000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2623 2176. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003485 -0.000002355 2 9 0.000000393 -0.000002301 -0.000000424 3 9 -0.000000317 0.000002030 0.000000487 4 8 -0.000000218 0.000001702 0.000000630 5 7 0.000000303 -0.000000896 0.000003365 6 7 0.000000012 -0.000000371 -0.000001769 7 7 0.000000049 0.000000612 0.000004297 8 7 0.000000045 -0.000000754 0.000005766 9 7 -0.000000134 0.000001978 -0.000000682 10 6 -0.000000093 0.000000240 0.000000124 11 6 0.000000020 -0.000000377 -0.000001738 12 6 0.000000200 -0.000001291 0.000001556 13 6 -0.000000148 0.000000644 0.000000198 14 6 -0.000000252 0.000001139 -0.000003105 15 6 0.000000173 -0.000001361 -0.000001821 16 6 -0.000000001 -0.000000601 -0.000000112 17 6 -0.000000352 0.000002417 0.000000706 18 6 0.000000124 -0.000001646 -0.000001843 19 6 0.000000221 -0.000000202 0.000000187 20 6 -0.000000508 0.000002947 0.000000678 21 6 0.000000436 -0.000001786 0.000004165 22 6 0.000000461 -0.000003212 -0.000002035 23 6 -0.000000366 0.000001597 0.000000280 24 6 0.000000109 -0.000000751 -0.000001544 25 6 0.000000070 0.000000633 0.000005549 26 6 0.000000442 -0.000001736 -0.000001922 27 6 -0.000000129 0.000000898 -0.000001015 28 6 0.000000209 -0.000000896 -0.000001964 29 6 -0.000000007 0.000001515 -0.000000521 30 6 0.000000029 0.000000668 -0.000001176 31 6 -0.000000922 0.000001148 -0.000000465 32 1 0.000000218 -0.000001359 -0.000002214 33 1 0.000000284 -0.000001536 0.000001616 34 1 0.000000521 -0.000002586 0.000001086 35 1 -0.000000436 0.000002188 -0.000002744 36 1 -0.000000353 0.000001776 -0.000003062 37 1 -0.000000240 0.000000712 -0.000004456 38 1 -0.000000289 0.000001770 0.000001940 39 1 -0.000000593 0.000003461 0.000000826 40 1 0.000000170 -0.000001201 -0.000000209 41 1 -0.000000743 0.000004286 0.000000947 42 1 0.000000615 -0.000002859 0.000003737 43 1 0.000000712 -0.000004392 -0.000002333 44 1 -0.000000132 0.000001661 0.000006626 45 1 0.000000456 -0.000003013 -0.000002622 46 1 -0.000000323 0.000001569 -0.000000490 47 1 0.000000207 -0.000001782 -0.000002145 48 1 -0.000000536 0.000002803 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000733 RMS 0.000000153 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 8.64D-12 DEPred=-1.08D-11 R=-7.97D-01 Trust test=-7.97D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.43660610D-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: 0.13600 0.86400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 -0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 -0.00000 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0.00000 -0.00000 -0.00000 -0.75758 D7 1.35557 -0.00000 0.00000 -0.00000 -0.00000 1.35557 D8 3.03746 -0.00000 -0.00000 0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 0.00000 0.00980 D10 -1.02789 -0.00000 -0.00000 0.00000 -0.00000 -1.02789 D11 1.05852 -0.00000 -0.00000 0.00000 -0.00000 1.05851 D12 3.12160 -0.00000 -0.00000 0.00000 -0.00000 3.12160 D13 1.97350 -0.00000 -0.00001 0.00001 -0.00000 1.97349 D14 -2.22329 -0.00000 -0.00001 0.00001 -0.00000 -2.22329 D15 -0.16021 -0.00000 -0.00001 0.00000 -0.00000 -0.16021 D16 -0.01597 0.00000 -0.00000 0.00000 -0.00000 -0.01597 D17 3.13219 0.00000 0.00000 -0.00000 0.00000 3.13219 D18 -3.02905 0.00000 0.00000 -0.00000 0.00000 -3.02905 D19 0.11910 -0.00000 0.00001 -0.00000 0.00000 0.11911 D20 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13791 -0.00000 -0.00000 0.00000 -0.00000 -3.13791 D22 0.00219 -0.00000 -0.00000 0.00000 -0.00000 0.00219 D23 -3.12640 -0.00000 -0.00000 -0.00000 -0.00000 -3.12640 D24 -0.00074 -0.00000 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0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13719 -0.00000 -0.00000 0.00000 -0.00000 -3.13719 D81 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D88 0.00410 -0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92616 -0.00000 -0.00002 -0.00000 -0.00002 -2.92618 D90 0.21706 -0.00000 -0.00002 -0.00000 -0.00002 0.21704 D91 0.23009 -0.00000 -0.00002 -0.00000 -0.00002 0.23007 D92 -2.90988 -0.00000 -0.00002 -0.00000 -0.00002 -2.90990 D93 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 -0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 -0.00000 -0.00000 0.02399 D103 0.00931 0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11922 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 -0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.612525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700923 2.596248 2 9 0 -3.549664 -1.000711 1.766287 3 9 0 -6.991801 -0.957073 -1.399252 4 8 0 -0.814827 0.236742 -1.265411 5 7 0 -2.119553 2.019197 0.700736 6 7 0 1.555871 -1.052533 0.249823 7 7 0 -1.849158 2.725820 -0.421520 8 7 0 -3.659131 3.572190 0.623305 9 7 0 8.633486 0.989740 -1.670643 10 6 0 -1.514221 -0.222258 -0.134415 11 6 0 -0.878665 -1.580667 0.289020 12 6 0 -1.367538 0.817614 1.004247 13 6 0 -2.998776 -0.433045 -0.467697 14 6 0 -0.819012 -2.561810 -0.886248 15 6 0 0.489602 -1.408135 0.897902 16 6 0 -3.943028 -0.806577 0.487197 17 6 0 -3.470926 -0.247112 -1.766969 18 6 0 2.659169 -0.984112 1.074752 19 6 0 -5.286095 -0.988971 0.207922 20 6 0 -4.810060 -0.419469 -2.100318 21 6 0 -3.204206 2.529813 1.300440 22 6 0 2.417779 -1.300117 2.383187 23 6 0 -5.695336 -0.787498 -1.100828 24 6 0 3.954246 -0.573954 0.498325 25 6 0 -2.799506 3.644625 -0.422079 26 6 0 5.152428 -0.726744 1.207223 27 6 0 3.990753 -0.016925 -0.785885 28 6 0 6.357909 -0.324197 0.655465 29 6 0 5.190825 0.387126 -1.349235 30 6 0 6.380018 0.235846 -0.627354 31 6 0 7.626251 0.652493 -1.204439 32 1 0 -1.530060 -1.997427 1.061958 33 1 0 -0.313438 1.081786 1.108022 34 1 0 -1.735750 0.429463 1.952753 35 1 0 -0.160528 -2.178942 -1.666697 36 1 0 -1.815220 -2.714717 -1.308009 37 1 0 -0.436376 -3.526963 -0.546299 38 1 0 -1.012983 1.183488 -1.365924 39 1 0 -2.758189 0.034079 -2.532328 40 1 0 -5.982964 -1.275809 0.984952 41 1 0 -5.163943 -0.272697 -3.113414 42 1 0 -3.613628 2.120739 2.212653 43 1 0 3.102714 -1.306928 3.218036 44 1 0 -2.867045 4.390556 -1.200744 45 1 0 5.152900 -1.174388 2.194757 46 1 0 3.064501 0.097425 -1.336214 47 1 0 7.280883 -0.447296 1.210386 48 1 0 5.210507 0.820071 -2.342899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599751 4.266360 6.292704 0.000000 5 N 5.073814 3.507202 6.083333 2.957227 0.000000 6 N 2.560109 5.326241 8.705818 3.094894 4.811194 7 N 5.960567 4.643840 6.400503 2.824447 1.353472 8 N 7.159390 4.714851 5.975923 4.773105 2.188169 9 N 9.347970 12.814193 15.748439 9.486930 11.059433 10 C 3.851034 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106913 6.372564 2.392344 3.829927 12 C 3.663103 2.940865 6.368568 2.407125 1.449637 13 C 5.014891 2.369896 4.133600 2.419628 2.855130 14 C 3.920828 4.114540 6.398569 2.824124 5.019518 15 C 1.745011 4.151598 7.839118 3.014478 4.311980 16 C 5.234335 1.352219 3.588365 3.734406 3.369816 17 C 6.251449 3.613587 3.610516 2.746004 3.612746 18 C 2.534318 6.247248 9.963064 4.362968 5.656495 19 C 6.542720 2.333202 2.343813 4.864702 4.395331 20 C 7.400212 4.108172 2.353828 4.133954 4.586047 21 C 5.943065 3.577842 5.813139 4.189380 1.340465 22 C 1.715536 6.006712 10.147153 5.111158 5.868208 23 C 7.497852 3.587439 1.341132 4.989542 4.889724 24 C 3.981575 7.622238 11.115913 5.148985 6.607302 25 C 7.097843 5.189493 6.301257 4.032844 2.089274 26 C 4.705542 8.724335 12.422925 6.530723 7.789636 27 C 4.968963 8.021179 11.039774 4.836103 6.609968 28 C 6.079533 9.992578 13.521729 7.446647 8.795505 29 C 6.287211 9.382362 12.256662 6.008119 7.765801 30 C 6.759383 10.288692 13.447097 7.223081 8.785605 31 C 8.190405 11.681584 14.707689 8.451530 10.023885 32 H 2.775220 2.359730 6.080338 3.304500 4.075691 33 H 3.334342 3.904263 7.419158 2.568789 2.075252 34 H 3.346387 2.317423 6.386273 3.352882 2.059637 35 H 4.388031 4.965868 6.944838 2.534692 5.202585 36 H 4.787505 3.923954 5.467598 3.116682 5.151468 37 H 3.827460 4.628452 7.092635 3.850432 5.928582 38 H 5.212880 4.584346 6.350542 0.972470 2.488773 39 H 6.458638 4.491694 4.493297 2.328693 3.847240 40 H 6.949116 2.570430 2.608405 5.836231 5.085646 41 H 8.353041 5.191087 2.597650 4.752837 5.391552 42 H 5.823271 3.153852 5.825019 4.845582 2.128019 43 H 2.452411 6.815826 11.105899 6.150719 6.683710 44 H 8.043835 6.191527 6.756490 4.633568 3.130130 45 H 4.439176 8.714837 12.667198 7.041151 8.082058 46 H 4.898312 7.387733 10.111635 3.882474 5.892095 47 H 6.780117 10.858916 14.518251 8.493409 9.731984 48 H 7.108269 9.845876 12.367095 6.148650 8.026917 6 7 8 9 10 6 N 0.000000 7 N 5.130387 0.000000 8 N 6.980243 2.254773 0.000000 9 N 7.612601 10.698603 12.768699 0.000000 10 C 3.203508 2.980902 4.424095 10.334646 0.000000 11 C 2.491471 4.471304 5.864698 10.046307 1.558366 12 C 3.551468 2.430230 3.603360 10.353992 1.549000 13 C 4.652248 3.361872 4.203363 11.780532 1.536038 14 C 3.034575 5.407052 6.926109 10.128105 2.553835 15 C 1.297454 4.929528 6.487759 8.869615 2.547016 16 C 5.509512 4.205697 4.390071 12.886106 2.574282 17 C 5.475841 3.643993 4.509534 12.167821 2.548439 18 C 1.379295 6.027224 7.802858 6.864820 4.411314 19 C 6.842390 5.099844 4.860427 14.184465 3.864204 20 C 6.815351 4.634452 4.967505 13.524031 3.842684 21 C 6.049408 2.199937 1.323639 12.301631 3.533943 22 C 2.314179 6.502407 7.985323 7.766080 4.791735 23 C 7.380685 5.253375 5.111326 14.449859 4.328415 24 C 2.458250 6.739000 8.670042 5.389328 5.516175 25 C 6.440811 1.321879 1.355371 11.803416 4.085033 26 C 3.736037 7.974660 9.821678 4.831790 6.818996 27 C 2.841448 6.462196 8.566696 4.832301 5.547190 28 C 4.873868 8.821476 10.748207 3.509339 7.912315 29 C 4.224037 7.476062 9.610268 3.509752 6.841402 30 C 5.069689 8.600097 10.652691 2.595174 7.922869 31 C 6.470820 9.731137 11.799370 1.160001 9.244370 32 H 3.327966 4.961007 5.978795 10.940199 2.140744 33 H 2.964143 2.720437 4.198895 9.368933 2.164732 34 H 3.991372 3.305040 3.917086 10.998362 2.197745 35 H 2.808535 5.334662 7.110545 9.347473 2.830014 36 H 4.068655 5.512391 6.830460 11.091887 2.771330 37 H 3.275006 6.411616 7.883660 10.194467 3.500353 38 H 3.769541 1.992455 4.082282 9.653226 1.934936 39 H 5.247114 3.539395 4.825759 11.464120 2.713513 40 H 7.577883 5.922799 5.388329 15.027492 4.725740 41 H 7.554827 5.217777 5.568724 13.929982 4.711417 42 H 6.375428 3.227746 2.152861 12.897711 3.925032 43 H 3.356744 7.350541 8.732753 7.730673 5.807885 44 H 7.161951 2.101102 2.150413 12.002023 4.923946 45 H 4.090994 8.431212 10.131701 5.633759 7.126156 46 H 2.472626 5.647049 7.817987 5.649926 4.744599 47 H 5.836502 9.802521 11.669825 3.492125 8.900168 48 H 4.856461 7.560585 9.749000 3.492492 7.154427 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528182 0.000000 14 C 1.532141 3.910928 3.075418 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166830 3.088443 1.393901 3.837534 4.492077 17 C 3.567251 3.638340 1.394849 3.628518 4.912768 18 C 3.672808 4.411978 5.890260 4.293297 2.217677 19 C 4.447710 4.387821 2.448947 4.860644 5.831848 20 C 4.744807 4.797880 2.438521 4.689569 6.168728 21 C 4.829820 2.528380 3.456449 6.032859 5.414212 22 C 3.915454 4.551360 6.182105 4.770523 2.436310 23 C 5.075542 5.073220 2.792477 5.193531 6.529439 24 C 4.941083 5.523930 7.021223 5.352813 3.585983 25 C 5.612395 3.475188 4.082791 6.531282 6.171788 26 C 6.160061 6.703446 8.326689 6.588489 4.722490 27 C 5.226083 5.710719 7.009132 5.442459 4.126580 28 C 7.353978 7.817155 9.424484 7.674112 5.972497 29 C 6.587473 6.981140 8.277642 6.710345 5.511268 30 C 7.538430 7.938841 9.403972 7.727868 6.302862 31 C 8.919138 9.262494 10.705718 9.041873 7.719960 32 H 1.093361 2.820319 2.635197 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184318 2.624639 34 H 2.746493 1.088993 2.863168 4.224695 3.072730 35 H 2.167598 4.191677 3.541385 1.090545 2.755717 36 H 2.171108 4.245504 2.704247 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726277 38 H 3.224506 2.424311 2.713552 3.780870 3.754887 39 H 3.755000 3.880103 2.130443 3.634368 4.939090 40 H 5.160536 5.068032 3.424298 5.641063 6.474504 41 H 5.625919 5.705839 3.422496 5.392470 7.024418 42 H 4.988065 2.864141 3.752883 6.272108 5.569382 43 H 4.950297 5.421964 7.181677 5.813761 3.495943 44 H 6.467500 4.458298 4.880762 7.254567 7.021126 45 H 6.338507 6.921091 8.607443 6.861579 4.845907 46 H 4.583223 5.063536 6.148094 4.728179 3.726672 47 H 8.289250 8.742864 10.415736 8.629910 6.866029 48 H 7.054683 7.380655 8.513461 7.064988 6.144480 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630666 6.796808 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512651 4.146257 6.839427 4.231985 4.779350 22 C 6.655691 7.280759 1.367527 8.011134 8.550966 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900707 7.769913 1.475711 9.254214 9.142750 25 C 4.684829 4.171948 7.311829 5.296248 4.834840 26 C 9.124260 9.134445 2.510006 10.489525 10.501686 27 C 8.073981 7.529420 2.484057 9.380429 8.907530 28 C 10.313598 10.123246 3.780472 11.671549 11.503345 29 C 9.392799 8.694980 3.763680 10.681022 10.061433 30 C 10.435235 9.928396 4.269681 11.759934 11.305614 31 C 11.782985 11.147783 5.704831 13.092665 12.514533 32 H 2.751524 3.851414 4.310059 3.981728 4.821654 33 H 4.138268 4.472278 3.620143 5.461276 5.724231 34 H 2.923648 4.159918 4.699403 4.202539 5.157465 35 H 4.563983 3.834156 4.110213 5.585845 4.990182 36 H 3.375104 3.006838 5.356557 4.162117 3.855513 37 H 4.556887 4.632057 4.321608 5.525398 5.585751 38 H 3.997446 2.872096 4.913257 5.045399 4.186478 39 H 3.350832 1.082975 6.587527 3.865994 2.145347 40 H 2.151576 3.865440 8.647521 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413925 4.632977 7.091043 4.060344 5.146438 43 H 7.572999 8.317826 2.212376 8.918184 9.575201 44 H 5.569298 4.710971 8.037660 6.064277 5.265062 45 H 9.262124 9.535485 2.740312 10.628006 10.875576 46 H 7.297089 6.558663 2.673345 8.561371 7.928414 47 H 11.252922 11.158230 4.654762 12.618529 12.536045 48 H 9.718160 8.765720 4.630847 10.952533 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888208 0.000000 23 C 4.793367 8.844420 0.000000 24 C 7.843481 2.537863 9.783523 0.000000 25 C 2.091331 7.716220 5.337626 8.016029 0.000000 26 C 8.969235 3.031494 11.090752 1.400543 9.219367 27 C 7.912400 3.763489 9.721796 1.400290 7.723142 28 C 9.999770 4.411583 12.189337 2.421707 10.038471 29 C 9.060267 4.946468 10.952167 2.422041 8.678497 30 C 10.041714 5.207867 12.127885 2.794154 9.794160 31 C 11.273755 6.619058 13.399590 4.229327 10.874803 32 H 4.832757 4.221056 4.846762 5.693994 5.970478 33 H 3.238880 3.841751 6.110488 4.618044 3.884570 34 H 2.644493 4.519792 5.146228 5.958042 4.136263 35 H 6.343520 4.880733 5.735017 4.918808 6.513617 36 H 6.019832 5.791744 4.337326 6.413458 6.495761 37 H 6.910562 4.656923 5.955572 5.393428 7.551920 38 H 3.704531 5.656346 5.087189 5.589042 3.184290 39 H 4.595403 7.261750 3.369127 7.389949 4.182212 40 H 4.722688 8.516345 2.161401 9.973843 6.027007 41 H 5.583613 9.420760 2.144272 9.812074 5.308414 42 H 1.080324 6.936080 4.875501 8.214195 3.150689 43 H 7.627254 1.079887 9.814687 2.942649 8.520829 44 H 3.135597 8.553226 5.900971 8.605998 1.080414 45 H 9.184886 2.744486 11.344373 2.162215 9.659787 46 H 7.222544 4.025583 8.807568 2.146609 6.914105 47 H 10.899926 5.074697 13.184829 3.404348 11.001045 48 H 9.327623 5.884762 11.093442 3.405004 8.707925 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803777 6.149496 8.073722 7.527964 8.391103 33 H 5.758152 4.829090 6.832896 6.067749 6.966311 34 H 7.024217 6.363352 8.231542 7.673484 8.518223 35 H 6.212551 4.762697 7.163975 5.943271 7.049126 36 H 7.669847 6.423397 8.738985 7.662101 8.736763 37 H 6.492364 5.654843 7.606856 6.901463 7.786432 38 H 6.948551 5.178302 7.790326 6.254735 7.489992 39 H 8.782992 6.971434 9.664038 8.044326 9.336834 40 H 11.151136 10.207629 12.381893 11.535482 12.558979 41 H 11.193819 9.449406 12.122713 10.524682 11.819566 42 H 9.271611 8.449110 10.384320 9.654577 10.558949 43 H 2.929387 4.299315 4.257795 5.299999 5.282792 44 H 9.813103 8.162560 10.524931 8.998820 10.153746 45 H 1.084255 3.402137 2.131734 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280727 3.311170 0.000000 34 H 9.882544 2.593379 1.778221 0.000000 35 H 8.298473 3.058451 4.284249 4.731333 0.000000 36 H 10.024481 2.492502 4.744048 4.530425 1.775871 37 H 9.105327 2.474291 4.898210 4.856638 1.774414 38 H 8.657044 4.034873 2.572958 3.479161 3.481821 39 H 10.487246 4.307460 4.508508 4.617105 3.520599 40 H 13.918424 4.511654 6.141411 4.677971 6.461242 41 H 12.964924 5.797718 6.571343 6.157238 5.546253 42 H 11.839221 4.756537 3.631926 2.540549 6.742441 43 H 6.622689 5.156361 4.672067 5.294028 5.938836 44 H 11.139228 6.907509 4.774857 5.187931 7.120438 45 H 4.583611 6.828073 6.012668 7.077034 6.644733 46 H 4.597285 5.590137 4.284125 5.828376 3.961298 47 H 2.675854 8.947494 7.747405 9.089526 8.163994 48 H 2.675816 8.060186 6.518537 8.176533 6.188647 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815871 0.000000 39 H 3.153415 4.692137 2.393195 0.000000 40 H 4.969730 6.178759 6.022912 4.948357 0.000000 41 H 4.520718 6.287307 4.733357 2.493878 4.298097 42 H 6.245876 7.042960 4.521947 5.253644 4.319437 43 H 6.830303 5.623516 6.644835 8.319566 9.356131 44 H 7.183505 8.308042 3.708115 4.556738 6.825973 45 H 7.949634 6.654923 7.500410 9.294679 11.201848 46 H 5.632106 5.100618 4.219750 5.944613 9.440880 47 H 9.706833 8.492725 8.836574 10.724859 13.291610 48 H 7.932627 7.349270 6.310181 8.009606 11.864279 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463963 7.607164 0.000000 44 H 5.538951 4.166622 9.360821 0.000000 45 H 11.637310 9.365372 2.295197 10.335258 0.000000 46 H 8.426312 7.828516 4.766011 7.323425 4.294959 47 H 13.175714 11.237869 4.714522 11.497773 2.454783 48 H 10.460261 10.015496 6.315925 8.905040 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833791 0.0627143 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8979340496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8558181947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2599 192. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000003499 -0.000002352 2 9 0.000000386 -0.000002273 -0.000000421 3 9 -0.000000316 0.000002032 0.000000487 4 8 -0.000000259 0.000001683 0.000000608 5 7 0.000000332 -0.000000928 0.000003299 6 7 0.000000174 -0.000000325 -0.000001654 7 7 -0.000000017 0.000000580 0.000004110 8 7 0.000000213 -0.000000773 0.000005696 9 7 -0.000000322 0.000001963 -0.000000593 10 6 -0.000000020 0.000000201 0.000000145 11 6 0.000000019 -0.000000362 -0.000001757 12 6 0.000000227 -0.000001317 0.000001512 13 6 -0.000000102 0.000000687 0.000000171 14 6 -0.000000258 0.000001119 -0.000003133 15 6 0.000000114 -0.000001362 -0.000001779 16 6 0.000000018 -0.000000610 0.000000074 17 6 -0.000000419 0.000002419 0.000000589 18 6 0.000000192 -0.000001568 -0.000001838 19 6 0.000000099 -0.000000155 0.000000077 20 6 -0.000000525 0.000002897 0.000000707 21 6 0.000000336 -0.000001632 0.000004221 22 6 0.000000538 -0.000003263 -0.000002195 23 6 -0.000000287 0.000001615 0.000000309 24 6 0.000000099 -0.000000794 -0.000001556 25 6 0.000000026 0.000000595 0.000005724 26 6 0.000000266 -0.000001780 -0.000002057 27 6 -0.000000168 0.000000895 -0.000000845 28 6 0.000000144 -0.000001093 -0.000001728 29 6 -0.000000317 0.000001589 -0.000000580 30 6 -0.000000111 0.000000645 -0.000001099 31 6 -0.000000312 0.000001310 -0.000000747 32 1 0.000000206 -0.000001379 -0.000002180 33 1 0.000000312 -0.000001519 0.000001626 34 1 0.000000478 -0.000002598 0.000001112 35 1 -0.000000434 0.000002195 -0.000002738 36 1 -0.000000374 0.000001769 -0.000003069 37 1 -0.000000234 0.000000710 -0.000004463 38 1 -0.000000294 0.000001812 0.000001942 39 1 -0.000000558 0.000003422 0.000000815 40 1 0.000000188 -0.000001173 -0.000000192 41 1 -0.000000727 0.000004258 0.000000962 42 1 0.000000593 -0.000002860 0.000003804 43 1 0.000000712 -0.000004404 -0.000002348 44 1 -0.000000137 0.000001634 0.000006632 45 1 0.000000488 -0.000003090 -0.000002648 46 1 -0.000000284 0.000001644 -0.000000464 47 1 0.000000279 -0.000001841 -0.000002174 48 1 -0.000000509 0.000002927 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000028 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.46D-11 DEPred=-6.61D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.33239528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 0.00000 -0.00000 -0.00000 1.96075 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 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0.00000 0.00000 0.00000 -0.00493 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.567134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700921 2.596247 2 9 0 -3.549665 -1.000718 1.766284 3 9 0 -6.991800 -0.957072 -1.399258 4 8 0 -0.814826 0.236748 -1.265408 5 7 0 -2.119555 2.019196 0.700744 6 7 0 1.555872 -1.052532 0.249822 7 7 0 -1.849161 2.725822 -0.421511 8 7 0 -3.659136 3.572186 0.623316 9 7 0 8.633489 0.989728 -1.670649 10 6 0 -1.514221 -0.222257 -0.134414 11 6 0 -0.878664 -1.580666 0.289018 12 6 0 -1.367540 0.817612 1.004251 13 6 0 -2.998776 -0.433043 -0.467698 14 6 0 -0.819010 -2.561807 -0.886253 15 6 0 0.489603 -1.408134 0.897900 16 6 0 -3.943028 -0.806580 0.487194 17 6 0 -3.470924 -0.247105 -1.766970 18 6 0 2.659169 -0.984110 1.074752 19 6 0 -5.286095 -0.988974 0.207917 20 6 0 -4.810059 -0.419462 -2.100321 21 6 0 -3.204210 2.529808 1.300449 22 6 0 2.417778 -1.300113 2.383187 23 6 0 -5.695335 -0.787496 -1.100832 24 6 0 3.954247 -0.573954 0.498324 25 6 0 -2.799511 3.644625 -0.422068 26 6 0 5.152426 -0.726722 1.207231 27 6 0 3.990757 -0.016947 -0.785896 28 6 0 6.357907 -0.324178 0.655472 29 6 0 5.190830 0.387100 -1.349247 30 6 0 6.380019 0.235840 -0.627357 31 6 0 7.626254 0.652484 -1.204443 32 1 0 -1.530059 -1.997428 1.061955 33 1 0 -0.313440 1.081785 1.108027 34 1 0 -1.735752 0.429458 1.952755 35 1 0 -0.160525 -2.178937 -1.666699 36 1 0 -1.815218 -2.714711 -1.308015 37 1 0 -0.436376 -3.526961 -0.546304 38 1 0 -1.012984 1.183494 -1.365919 39 1 0 -2.758188 0.034089 -2.532327 40 1 0 -5.982964 -1.275815 0.984946 41 1 0 -5.163941 -0.272686 -3.113416 42 1 0 -3.613631 2.120731 2.212661 43 1 0 3.102713 -1.306924 3.218036 44 1 0 -2.867051 4.390558 -1.200731 45 1 0 5.152896 -1.174348 2.194774 46 1 0 3.064508 0.097387 -1.336231 47 1 0 7.280879 -0.447261 1.210400 48 1 0 5.210514 0.820026 -2.342919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599749 4.266360 6.292704 0.000000 5 N 5.073809 3.507203 6.083333 2.957228 0.000000 6 N 2.560109 5.326242 8.705818 3.094894 4.811196 7 N 5.960562 4.643840 6.400502 2.824447 1.353472 8 N 7.159385 4.714850 5.975921 4.773105 2.188169 9 N 9.347970 12.814196 15.748439 9.486930 11.059442 10 C 3.851032 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106912 6.372565 2.392344 3.829927 12 C 3.663099 2.940866 6.368568 2.407125 1.449637 13 C 5.014890 2.369896 4.133600 2.419628 2.855130 14 C 3.920829 4.114538 6.398568 2.824125 5.019518 15 C 1.745011 4.151598 7.839118 3.014477 4.311980 16 C 5.234335 1.352219 3.588364 3.734407 3.369817 17 C 6.251448 3.613587 3.610516 2.746004 3.612745 18 C 2.534318 6.247248 9.963064 4.362967 5.656495 19 C 6.542719 2.333202 2.343813 4.864702 4.395331 20 C 7.400212 4.108172 2.353828 4.133954 4.586047 21 C 5.943059 3.577842 5.813139 4.189380 1.340465 22 C 1.715536 6.006711 10.147153 5.111156 5.868204 23 C 7.497852 3.587439 1.341132 4.989543 4.889724 24 C 3.981575 7.622240 11.115913 5.148984 6.607304 25 C 7.097838 5.189492 6.301254 4.032844 2.089274 26 C 4.705541 8.724334 12.422925 6.530720 7.789628 27 C 4.968964 8.021184 11.039774 4.836106 6.609985 28 C 6.079533 9.992577 13.521729 7.446645 8.795500 29 C 6.287212 9.382367 12.256662 6.008122 7.765818 30 C 6.759383 10.288694 13.447097 7.223081 8.785612 31 C 8.190406 11.681586 14.707689 8.451531 10.023893 32 H 2.775221 2.359728 6.080339 3.304500 4.075690 33 H 3.334337 3.904264 7.419158 2.568788 2.075252 34 H 3.346382 2.317424 6.386274 3.352882 2.059638 35 H 4.388031 4.965868 6.944839 2.534695 5.202587 36 H 4.787507 3.923951 5.467597 3.116682 5.151467 37 H 3.827463 4.628449 7.092633 3.850433 5.928581 38 H 5.212877 4.584346 6.350541 0.972470 2.488773 39 H 6.458638 4.491694 4.493297 2.328693 3.847239 40 H 6.949116 2.570430 2.608405 5.836231 5.085646 41 H 8.353041 5.191087 2.597650 4.752837 5.391551 42 H 5.823265 3.153853 5.825020 4.845582 2.128019 43 H 2.452410 6.815826 11.105899 6.150716 6.683706 44 H 8.043831 6.191526 6.756486 4.633568 3.130130 45 H 4.439176 8.714834 12.667198 7.041147 8.082042 46 H 4.898313 7.387741 10.111635 3.882482 5.892124 47 H 6.780117 10.858914 14.518250 8.493405 9.731974 48 H 7.108271 9.845883 12.367095 6.148656 8.026943 6 7 8 9 10 6 N 0.000000 7 N 5.130389 0.000000 8 N 6.980245 2.254773 0.000000 9 N 7.612601 10.698613 12.768711 0.000000 10 C 3.203509 2.980902 4.424094 10.334648 0.000000 11 C 2.491471 4.471303 5.864697 10.046306 1.558366 12 C 3.551470 2.430230 3.603360 10.353998 1.549000 13 C 4.652249 3.361871 4.203362 11.780533 1.536038 14 C 3.034575 5.407052 6.926109 10.128101 2.553835 15 C 1.297455 4.929528 6.487759 8.869615 2.547016 16 C 5.509513 4.205696 4.390070 12.886108 2.574282 17 C 5.475842 3.643991 4.509532 12.167820 2.548439 18 C 1.379295 6.027224 7.802859 6.864820 4.411314 19 C 6.842390 5.099843 4.860425 14.184466 3.864204 20 C 6.815352 4.634450 4.967502 13.524030 3.842684 21 C 6.049410 2.199937 1.323639 12.301641 3.533943 22 C 2.314179 6.502403 7.985320 7.766081 4.791733 23 C 7.380685 5.253373 5.111323 14.449859 4.328415 24 C 2.458250 6.739003 8.670046 5.389328 5.516175 25 C 6.440814 1.321879 1.355371 11.803428 4.085032 26 C 3.736039 7.974652 9.821670 4.831790 6.818994 27 C 2.841446 6.462214 8.566716 4.832301 5.547195 28 C 4.873869 8.821472 10.748202 3.509339 7.912314 29 C 4.224036 7.476081 9.610290 3.509752 6.841406 30 C 5.069689 8.600104 10.652700 2.595174 7.922871 31 C 6.470819 9.731146 11.799381 1.160001 9.244372 32 H 3.327966 4.961006 5.978794 10.940198 2.140744 33 H 2.964145 2.720438 4.198896 9.368941 2.164731 34 H 3.991374 3.305040 3.917086 10.998369 2.197745 35 H 2.808533 5.334665 7.110546 9.347467 2.830016 36 H 4.068654 5.512390 6.830458 11.091882 2.771330 37 H 3.275006 6.411616 7.883659 10.194463 3.500353 38 H 3.769542 1.992455 4.082282 9.653230 1.934936 39 H 5.247114 3.539393 4.825756 11.464119 2.713513 40 H 7.577883 5.922799 5.388328 15.027494 4.725740 41 H 7.554827 5.217775 5.568721 13.929980 4.711417 42 H 6.375429 3.227746 2.152861 12.897721 3.925032 43 H 3.356744 7.350537 8.732748 7.730675 5.807883 44 H 7.161953 2.101102 2.150413 12.002037 4.923945 45 H 4.090997 8.431197 10.131682 5.633759 7.126152 46 H 2.472622 5.647081 7.818020 5.649926 4.744607 47 H 5.836503 9.802511 11.669814 3.492125 8.900165 48 H 4.856459 7.560615 9.749033 3.492492 7.154433 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075419 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837533 4.492077 17 C 3.567252 3.638339 1.394849 3.628519 4.912769 18 C 3.672808 4.411978 5.890260 4.293297 2.217677 19 C 4.447710 4.387821 2.448947 4.860643 5.831848 20 C 4.744808 4.797880 2.438521 4.689570 6.168728 21 C 4.829819 2.528380 3.456448 6.032858 5.414211 22 C 3.915454 4.551357 6.182104 4.770525 2.436309 23 C 5.075542 5.073220 2.792477 5.193531 6.529440 24 C 4.941083 5.523932 7.021224 5.352812 3.585983 25 C 5.612394 3.475188 4.082790 6.531282 6.171787 26 C 6.160063 6.703441 8.326688 6.588495 4.722491 27 C 5.226081 5.710732 7.009134 5.442449 4.126579 28 C 7.353979 7.817152 9.424483 7.674115 5.972498 29 C 6.587470 6.981153 8.277645 6.710335 5.511267 30 C 7.538430 7.938846 9.403973 7.727864 6.302862 31 C 8.919137 9.262500 10.705719 9.041869 7.719960 32 H 1.093361 2.820318 2.635198 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184318 2.624639 34 H 2.746492 1.088993 2.863169 4.224695 3.072729 35 H 2.167598 4.191678 3.541386 1.090545 2.755716 36 H 2.171108 4.245503 2.704247 1.092562 3.447522 37 H 2.163665 4.706017 4.018009 1.092473 2.726278 38 H 3.224506 2.424311 2.713552 3.780871 3.754887 39 H 3.755001 3.880102 2.130443 3.634370 4.939090 40 H 5.160536 5.068033 3.424298 5.641062 6.474505 41 H 5.625920 5.705839 3.422496 5.392472 7.024419 42 H 4.988065 2.864140 3.752884 6.272107 5.569382 43 H 4.950297 5.421961 7.181676 5.813762 3.495943 44 H 6.467500 4.458298 4.880760 7.254567 7.021126 45 H 6.338510 6.921079 8.607441 6.861591 4.845910 46 H 4.583219 5.063558 6.148098 4.728161 3.726670 47 H 8.289252 8.742857 10.415735 8.629917 6.866030 48 H 7.054680 7.380674 8.513465 7.064973 6.144478 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796808 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512651 4.146256 6.839427 4.231985 4.779349 22 C 6.655690 7.280758 1.367527 8.011133 8.550965 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900708 7.769913 1.475711 9.254215 9.142750 25 C 4.684828 4.171945 7.311829 5.296246 4.834836 26 C 9.124259 9.134444 2.510006 10.489524 10.501686 27 C 8.073984 7.529421 2.484057 9.380431 8.907530 28 C 10.313597 10.123245 3.780472 11.671548 11.503344 29 C 9.392802 8.694981 3.763680 10.681024 10.061432 30 C 10.435237 9.928396 4.269681 11.759935 11.305613 31 C 11.782987 11.147783 5.704831 13.092665 12.514533 32 H 2.751524 3.851415 4.310059 3.981728 4.821655 33 H 4.138268 4.472277 3.620143 5.461276 5.724231 34 H 2.923649 4.159918 4.699403 4.202540 5.157466 35 H 4.563983 3.834159 4.110211 5.585845 4.990184 36 H 3.375102 3.006839 5.356557 4.162115 3.855514 37 H 4.556885 4.632058 4.321610 5.525396 5.585751 38 H 3.997446 2.872095 4.913256 5.045399 4.186477 39 H 3.350832 1.082975 6.587526 3.865994 2.145347 40 H 2.151576 3.865440 8.647521 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413926 4.632977 7.091043 4.060345 5.146439 43 H 7.572998 8.317825 2.212377 8.918184 9.575200 44 H 5.569296 4.710967 8.037660 6.064275 5.265058 45 H 9.262122 9.535485 2.740313 10.628005 10.875576 46 H 7.297094 6.558665 2.673345 8.561374 7.928414 47 H 11.252920 11.158229 4.654762 12.618528 12.536045 48 H 9.718164 8.765721 4.630847 10.952536 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888205 0.000000 23 C 4.793366 8.844420 0.000000 24 C 7.843484 2.537863 9.783524 0.000000 25 C 2.091330 7.716216 5.337623 8.016032 0.000000 26 C 8.969227 3.031493 11.090751 1.400543 9.219360 27 C 7.912418 3.763491 9.721796 1.400290 7.723162 28 C 9.999766 4.411583 12.189337 2.421708 10.038466 29 C 9.060286 4.946470 10.952168 2.422041 8.678518 30 C 10.041722 5.207867 12.127885 2.794154 9.794168 31 C 11.273765 6.619059 13.399590 4.229327 10.874814 32 H 4.832755 4.221057 4.846762 5.693994 5.970477 33 H 3.238880 3.841747 6.110488 4.618047 3.884571 34 H 2.644493 4.519789 5.146229 5.958044 4.136263 35 H 6.343521 4.880733 5.735019 4.918805 6.513619 36 H 6.019831 5.791745 4.337326 6.413457 6.495760 37 H 6.910561 4.656926 5.955571 5.393428 7.551920 38 H 3.704531 5.656343 5.087188 5.589043 3.184290 39 H 4.595402 7.261749 3.369127 7.389949 4.182209 40 H 4.722688 8.516345 2.161401 9.973844 6.027006 41 H 5.583612 9.420760 2.144272 9.812073 5.308410 42 H 1.080324 6.936076 4.875501 8.214198 3.150689 43 H 7.627249 1.079887 9.814687 2.942650 8.520824 44 H 3.135597 8.553223 5.900967 8.606002 1.080414 45 H 9.184869 2.744483 11.344373 2.162215 9.659769 46 H 7.222574 4.025585 8.807569 2.146609 6.914138 47 H 10.899915 5.074696 13.184828 3.404348 11.001034 48 H 9.327651 5.884764 11.093443 3.405004 8.707958 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803779 6.149494 8.073723 7.527962 8.391103 33 H 5.758145 4.829107 6.832892 6.067765 6.966317 34 H 7.024212 6.363364 8.231539 7.673496 8.518228 35 H 6.212556 4.762684 7.163977 5.943258 7.049121 36 H 7.669852 6.423386 8.738988 7.662091 8.736759 37 H 6.492374 5.654831 7.606863 6.901451 7.786430 38 H 6.948547 5.178312 7.790323 6.254744 7.489995 39 H 8.782991 6.971434 9.664037 8.044326 9.336833 40 H 11.151136 10.207632 12.381893 11.535485 12.558980 41 H 11.193818 9.449405 12.122713 10.524680 11.819565 42 H 9.271603 8.449126 10.384315 9.654594 10.558956 43 H 2.929385 4.299318 4.257795 5.300002 5.282794 44 H 9.813096 8.162581 10.524927 8.998843 10.153755 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280734 3.311169 0.000000 34 H 9.882550 2.593378 1.778221 0.000000 35 H 8.298467 3.058451 4.284250 4.731333 0.000000 36 H 10.024476 2.492503 4.744047 4.530424 1.775871 37 H 9.105323 2.474290 4.898210 4.856637 1.774414 38 H 8.657048 4.034873 2.572958 3.479161 3.481824 39 H 10.487245 4.307461 4.508507 4.617105 3.520603 40 H 13.918426 4.511654 6.141412 4.677972 6.461242 41 H 12.964922 5.797720 6.571342 6.157238 5.546256 42 H 11.839229 4.756535 3.631926 2.540549 6.742442 43 H 6.622691 5.156361 4.672063 5.294025 5.938835 44 H 11.139239 6.907507 4.774858 5.187931 7.120440 45 H 4.583611 6.828077 6.012652 7.077022 6.644743 46 H 4.597285 5.590133 4.284153 5.828396 3.961274 47 H 2.675854 8.947496 7.747396 9.089519 8.164000 48 H 2.675816 8.060183 6.518560 8.176551 6.188628 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815872 0.000000 39 H 3.153416 4.692140 2.393194 0.000000 40 H 4.969729 6.178756 6.022912 4.948357 0.000000 41 H 4.520720 6.287308 4.733355 2.493877 4.298097 42 H 6.245875 7.042958 4.521948 5.253643 4.319439 43 H 6.830304 5.623519 6.644831 8.319564 9.356131 44 H 7.183503 8.308042 3.708114 4.556733 6.825971 45 H 7.949645 6.654942 7.500402 9.294679 11.201847 46 H 5.632088 5.100595 4.219769 5.944614 9.440884 47 H 9.706839 8.492737 8.836569 10.724858 13.291609 48 H 7.932610 7.349251 6.310196 8.009606 11.864283 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463962 7.607159 0.000000 44 H 5.538945 4.166622 9.360817 0.000000 45 H 11.637311 9.365354 2.295190 10.335240 0.000000 46 H 8.426311 7.828543 4.766016 7.323460 4.294959 47 H 13.175713 11.237858 4.714520 11.497762 2.454783 48 H 10.460259 10.015522 6.315930 8.905075 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833792 0.0627143 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8979351760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8558193196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3168 641. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003485 -0.000002379 2 9 0.000000380 -0.000002282 -0.000000360 3 9 -0.000000397 0.000002029 0.000000456 4 8 -0.000000323 0.000001658 0.000000635 5 7 0.000000075 -0.000000825 0.000003365 6 7 -0.000000119 -0.000000488 -0.000001636 7 7 -0.000000025 0.000000474 0.000004291 8 7 0.000000190 -0.000000747 0.000005775 9 7 -0.000000458 0.000001925 -0.000000528 10 6 -0.000000089 0.000000144 0.000000245 11 6 0.000000027 -0.000000361 -0.000001753 12 6 0.000000256 -0.000001266 0.000001487 13 6 -0.000000201 0.000000644 0.000000206 14 6 -0.000000278 0.000001175 -0.000003113 15 6 0.000000248 -0.000001205 -0.000001907 16 6 0.000000205 -0.000000510 -0.000000215 17 6 -0.000000310 0.000002401 0.000000745 18 6 0.000000177 -0.000001510 -0.000001790 19 6 0.000000047 -0.000000156 0.000000071 20 6 -0.000000460 0.000002904 0.000000631 21 6 0.000000621 -0.000001853 0.000004209 22 6 0.000000531 -0.000003340 -0.000002067 23 6 -0.000000273 0.000001584 0.000000462 24 6 0.000000161 -0.000000818 -0.000001588 25 6 0.000000063 0.000000674 0.000005515 26 6 0.000000361 -0.000001797 -0.000002035 27 6 -0.000000165 0.000000953 -0.000000928 28 6 0.000000113 -0.000001125 -0.000001786 29 6 -0.000000307 0.000001614 -0.000000545 30 6 -0.000000236 0.000000600 -0.000001019 31 6 -0.000000035 0.000001405 -0.000000884 32 1 0.000000223 -0.000001405 -0.000002193 33 1 0.000000280 -0.000001499 0.000001645 34 1 0.000000490 -0.000002553 0.000001052 35 1 -0.000000448 0.000002179 -0.000002737 36 1 -0.000000364 0.000001757 -0.000003073 37 1 -0.000000218 0.000000701 -0.000004485 38 1 -0.000000257 0.000001822 0.000001900 39 1 -0.000000589 0.000003409 0.000000804 40 1 0.000000195 -0.000001171 -0.000000183 41 1 -0.000000744 0.000004260 0.000000938 42 1 0.000000572 -0.000002832 0.000003751 43 1 0.000000738 -0.000004399 -0.000002341 44 1 -0.000000160 0.000001667 0.000006623 45 1 0.000000480 -0.000003118 -0.000002635 46 1 -0.000000313 0.000001668 -0.000000454 47 1 0.000000284 -0.000001861 -0.000002173 48 1 -0.000000516 0.000002956 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006623 RMS 0.000001828 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 0.000000038 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -2.00D-11 DEPred=-3.57D-12 R= 5.61D+00 Trust test= 5.61D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.12680320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 0.00000 0.00000 -0.00000 -0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 -0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 -0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 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2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 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-0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.982431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700932 2.596248 2 9 0 -3.549663 -1.000704 1.766290 3 9 0 -6.991804 -0.957062 -1.399244 4 8 0 -0.814826 0.236732 -1.265416 5 7 0 -2.119544 2.019196 0.700730 6 7 0 1.555869 -1.052538 0.249823 7 7 0 -1.849150 2.725815 -0.421528 8 7 0 -3.659120 3.572191 0.623298 9 7 0 8.633479 0.989762 -1.670636 10 6 0 -1.514220 -0.222264 -0.134418 11 6 0 -0.878666 -1.580673 0.289021 12 6 0 -1.367532 0.817611 1.004241 13 6 0 -2.998776 -0.433047 -0.467697 14 6 0 -0.819016 -2.561819 -0.886246 15 6 0 0.489601 -1.408142 0.897902 16 6 0 -3.943027 -0.806572 0.487199 17 6 0 -3.470926 -0.247115 -1.766969 18 6 0 2.659167 -0.984117 1.074752 19 6 0 -5.286096 -0.988962 0.207927 20 6 0 -4.810062 -0.419468 -2.100315 21 6 0 -3.204196 2.529814 1.300435 22 6 0 2.417778 -1.300124 2.383187 23 6 0 -5.695338 -0.787491 -1.100822 24 6 0 3.954243 -0.573955 0.498326 25 6 0 -2.799496 3.644622 -0.422088 26 6 0 5.152426 -0.726751 1.207220 27 6 0 3.990748 -0.016913 -0.785879 28 6 0 6.357906 -0.324199 0.655464 29 6 0 5.190819 0.387143 -1.349227 30 6 0 6.380013 0.235856 -0.627350 31 6 0 7.626245 0.652510 -1.204433 32 1 0 -1.530062 -1.997430 1.061959 33 1 0 -0.313431 1.081781 1.108014 34 1 0 -1.735744 0.429463 1.952749 35 1 0 -0.160529 -2.178954 -1.666694 36 1 0 -1.815224 -2.714722 -1.308009 37 1 0 -0.436384 -3.526973 -0.546294 38 1 0 -1.012981 1.183478 -1.365931 39 1 0 -2.758190 0.034071 -2.532329 40 1 0 -5.982965 -1.275795 0.984960 41 1 0 -5.163947 -0.272697 -3.113411 42 1 0 -3.613617 2.120744 2.212649 43 1 0 3.102714 -1.306936 3.218035 44 1 0 -2.867035 4.390551 -1.200754 45 1 0 5.152900 -1.174405 2.194749 46 1 0 3.064495 0.097442 -1.336205 47 1 0 7.280881 -0.447303 1.210382 48 1 0 5.210499 0.820097 -2.342888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599754 4.266359 6.292703 0.000000 5 N 5.073816 3.507200 6.083331 2.957228 0.000000 6 N 2.560109 5.326239 8.705818 3.094893 4.811188 7 N 5.960570 4.643838 6.400500 2.824448 1.353472 8 N 7.159392 4.714847 5.975918 4.773105 2.188169 9 N 9.347969 12.814186 15.748436 9.486924 11.059413 10 C 3.851035 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106914 6.372565 2.392344 3.829927 12 C 3.663106 2.940864 6.368567 2.407125 1.449637 13 C 5.014891 2.369896 4.133600 2.419628 2.855130 14 C 3.920826 4.114543 6.398573 2.824124 5.019518 15 C 1.745011 4.151597 7.839119 3.014479 4.311978 16 C 5.234335 1.352219 3.588365 3.734406 3.369815 17 C 6.251449 3.613587 3.610516 2.746003 3.612746 18 C 2.534318 6.247245 9.963064 4.362967 5.656488 19 C 6.542719 2.333202 2.343813 4.864702 4.395329 20 C 7.400213 4.108172 2.353828 4.133953 4.586047 21 C 5.943066 3.577838 5.813136 4.189380 1.340465 22 C 1.715536 6.006710 10.147153 5.111160 5.868206 23 C 7.497852 3.587439 1.341132 4.989542 4.889722 24 C 3.981575 7.622234 11.115912 5.148982 6.607291 25 C 7.097845 5.189490 6.301252 4.032844 2.089274 26 C 4.705542 8.724332 12.422924 6.530722 7.789629 27 C 4.968962 8.021173 11.039772 4.836097 6.609949 28 C 6.079533 9.992573 13.521728 7.446644 8.795494 29 C 6.287210 9.382355 12.256659 6.008113 7.765779 30 C 6.759383 10.288685 13.447095 7.223076 8.785588 31 C 8.190405 11.681577 14.707687 8.451525 10.023866 32 H 2.775220 2.359731 6.080338 3.304500 4.075691 33 H 3.334346 3.904262 7.419157 2.568789 2.075252 34 H 3.346387 2.317422 6.386273 3.352882 2.059637 35 H 4.388028 4.965872 6.944845 2.534693 5.202586 36 H 4.787505 3.923958 5.467603 3.116679 5.151467 37 H 3.827458 4.628454 7.092637 3.850432 5.928582 38 H 5.212883 4.584345 6.350540 0.972470 2.488774 39 H 6.458639 4.491694 4.493297 2.328691 3.847241 40 H 6.949116 2.570430 2.608405 5.836231 5.085643 41 H 8.353041 5.191087 2.597650 4.752836 5.391552 42 H 5.823271 3.153849 5.825016 4.845583 2.128019 43 H 2.452411 6.815824 11.105898 6.150721 6.683708 44 H 8.043838 6.191524 6.756485 4.633569 3.130130 45 H 4.439177 8.714835 12.667197 7.041151 8.082056 46 H 4.898311 7.387725 10.111632 3.882466 5.892071 47 H 6.780117 10.858912 14.518249 8.493407 9.731976 48 H 7.108269 9.845867 12.367092 6.148642 8.026891 6 7 8 9 10 6 N 0.000000 7 N 5.130382 0.000000 8 N 6.980237 2.254773 0.000000 9 N 7.612602 10.698582 12.768674 0.000000 10 C 3.203505 2.980902 4.424094 10.334639 0.000000 11 C 2.491471 4.471304 5.864697 10.046307 1.558366 12 C 3.551461 2.430230 3.603360 10.353976 1.549000 13 C 4.652247 3.361871 4.203362 11.780526 1.536038 14 C 3.034578 5.407052 6.926109 10.128112 2.553835 15 C 1.297455 4.929528 6.487758 8.869615 2.547016 16 C 5.509511 4.205694 4.390068 12.886100 2.574282 17 C 5.475840 3.643993 4.509533 12.167817 2.548439 18 C 1.379295 6.027219 7.802852 6.864820 4.411312 19 C 6.842389 5.099841 4.860422 14.184460 3.864204 20 C 6.815351 4.634451 4.967502 13.524028 3.842684 21 C 6.049401 2.199936 1.323639 12.301608 3.533943 22 C 2.314179 6.502406 7.985321 7.766080 4.791735 23 C 7.380685 5.253373 5.111321 14.449855 4.328414 24 C 2.458250 6.738990 8.670031 5.389328 5.516171 25 C 6.440806 1.321879 1.355371 11.803392 4.085033 26 C 3.736036 7.974654 9.821670 4.831790 6.818993 27 C 2.841449 6.462176 8.566675 4.832301 5.547184 28 C 4.873867 8.821466 10.748195 3.509339 7.912312 29 C 4.224038 7.476040 9.610244 3.509752 6.841395 30 C 5.069689 8.600080 10.652672 2.595174 7.922863 31 C 6.470820 9.731118 11.799347 1.160001 9.244364 32 H 3.327966 4.961007 5.978794 10.940199 2.140744 33 H 2.964135 2.720437 4.198895 9.368915 2.164732 34 H 3.991365 3.305039 3.917085 10.998347 2.197745 35 H 2.808536 5.334664 7.110546 9.347478 2.830015 36 H 4.068656 5.512389 6.830459 11.091892 2.771329 37 H 3.275012 6.411616 7.883660 10.194481 3.500353 38 H 3.769538 1.992455 4.082282 9.653214 1.934936 39 H 5.247113 3.539396 4.825759 11.464117 2.713512 40 H 7.577882 5.922796 5.388323 15.027487 4.725740 41 H 7.554827 5.217776 5.568722 13.929980 4.711417 42 H 6.375421 3.227746 2.152861 12.897689 3.925032 43 H 3.356744 7.350541 8.732750 7.730672 5.807885 44 H 7.161946 2.101102 2.150413 12.001999 4.923946 45 H 4.090993 8.431212 10.131699 5.633760 7.126155 46 H 2.472628 5.647024 7.817961 5.649926 4.744590 47 H 5.836501 9.802514 11.669817 3.492125 8.900165 48 H 4.856462 7.560558 9.748970 3.492492 7.154418 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532142 3.910928 3.075420 0.000000 15 C 1.507534 2.900728 3.870975 2.495322 0.000000 16 C 3.166830 3.088443 1.393901 3.837537 4.492077 17 C 3.567251 3.638340 1.394849 3.628519 4.912768 18 C 3.672808 4.411972 5.890259 4.293299 2.217676 19 C 4.447711 4.387820 2.448947 4.860648 5.831848 20 C 4.744807 4.797880 2.438521 4.689571 6.168728 21 C 4.829819 2.528380 3.456448 6.032858 5.414209 22 C 3.915454 4.551358 6.182105 4.770524 2.436310 23 C 5.075543 5.073219 2.792477 5.193535 6.529439 24 C 4.941083 5.523920 7.021220 5.352817 3.585983 25 C 5.612394 3.475188 4.082790 6.531283 6.171787 26 C 6.160061 6.703440 8.326687 6.588490 4.722490 27 C 5.226084 5.710703 7.009127 5.442467 4.126580 28 C 7.353978 7.817146 9.424481 7.674114 5.972496 29 C 6.587473 6.981123 8.277637 6.710353 5.511269 30 C 7.538430 7.938827 9.403967 7.727873 6.302862 31 C 8.919138 9.262480 10.705713 9.041880 7.719960 32 H 1.093361 2.820319 2.635197 2.149332 2.110264 33 H 2.842341 1.091642 3.462463 4.184317 2.624638 34 H 2.746492 1.088993 2.863168 4.224695 3.072727 35 H 2.167598 4.191677 3.541388 1.090545 2.755716 36 H 2.171108 4.245504 2.704248 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726279 38 H 3.224506 2.424311 2.713552 3.780869 3.754888 39 H 3.755000 3.880103 2.130443 3.634368 4.939090 40 H 5.160538 5.068031 3.424298 5.641067 6.474504 41 H 5.625920 5.705839 3.422496 5.392473 7.024419 42 H 4.988065 2.864141 3.752883 6.272108 5.569380 43 H 4.950297 5.421963 7.181677 5.813761 3.495943 44 H 6.467500 4.458298 4.880761 7.254567 7.021125 45 H 6.338505 6.921089 8.607442 6.861577 4.845906 46 H 4.583224 5.063516 6.148087 4.728190 3.726673 47 H 8.289249 8.742857 10.415734 8.629911 6.866028 48 H 7.054684 7.380635 8.513455 7.064999 6.144481 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630664 6.796807 0.000000 19 C 1.383869 2.783054 7.992409 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512648 4.146257 6.839420 4.231981 4.779349 22 C 6.655689 7.280759 1.367527 8.011132 8.550966 23 C 2.364904 2.384065 8.635366 1.385964 1.384970 24 C 7.900703 7.769912 1.475711 9.254211 9.142748 25 C 4.684826 4.171947 7.311823 5.296244 4.834837 26 C 9.124258 9.134443 2.510006 10.489523 10.501685 27 C 8.073976 7.529417 2.484057 9.380425 8.907528 28 C 10.313594 10.123244 3.780472 11.671546 11.503343 29 C 9.392793 8.694977 3.763680 10.681017 10.061430 30 C 10.435230 9.928393 4.269681 11.759930 11.305611 31 C 11.782980 11.147780 5.704831 13.092660 12.514531 32 H 2.751525 3.851414 4.310059 3.981729 4.821653 33 H 4.138267 4.472278 3.620135 5.461275 5.724231 34 H 2.923648 4.159918 4.699396 4.202539 5.157465 35 H 4.563987 3.834160 4.110213 5.585850 4.990188 36 H 3.375108 3.006838 5.356558 4.162122 3.855515 37 H 4.556888 4.632057 4.321613 5.525400 5.585752 38 H 3.997445 2.872095 4.913254 5.045398 4.186477 39 H 3.350832 1.082975 6.587526 3.865994 2.145347 40 H 2.151576 3.865440 8.647519 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413923 4.632977 7.091035 4.060341 5.146438 43 H 7.572998 8.317826 2.212376 8.918183 9.575201 44 H 5.569295 4.710970 8.037655 6.064273 5.265060 45 H 9.262123 9.535484 2.740312 10.628005 10.875575 46 H 7.297082 6.558659 2.673345 8.561366 7.928411 47 H 11.252919 11.158228 4.654762 12.618527 12.536044 48 H 9.718153 8.765716 4.630847 10.952527 10.099852 21 22 23 24 25 21 C 0.000000 22 C 6.888205 0.000000 23 C 4.793364 8.844420 0.000000 24 C 7.843469 2.537863 9.783522 0.000000 25 C 2.091330 7.716219 5.337622 8.016018 0.000000 26 C 8.969227 3.031494 11.090751 1.400543 9.219361 27 C 7.912379 3.763488 9.721793 1.400290 7.723121 28 C 9.999759 4.411584 12.189335 2.421707 10.038460 29 C 9.060244 4.946467 10.952164 2.422040 8.678473 30 C 10.041695 5.207866 12.127882 2.794154 9.794141 31 C 11.273735 6.619058 13.399587 4.229327 10.874782 32 H 4.832756 4.221056 4.846762 5.693994 5.970478 33 H 3.238880 3.841750 6.110488 4.618033 3.884570 34 H 2.644493 4.519789 5.146228 5.958032 4.136263 35 H 6.343521 4.880732 5.735023 4.918809 6.513619 36 H 6.019832 5.791745 4.337330 6.413460 6.495760 37 H 6.910561 4.656925 5.955574 5.393436 7.551920 38 H 3.704531 5.656348 5.087188 5.589037 3.184291 39 H 4.595404 7.261750 3.369127 7.389948 4.182213 40 H 4.722684 8.516344 2.161401 9.973841 6.027002 41 H 5.583612 9.420761 2.144272 9.812073 5.308412 42 H 1.080324 6.936075 4.875499 8.214183 3.150689 43 H 7.627250 1.079887 9.814687 2.942649 8.520828 44 H 3.135597 8.553226 5.900967 8.605988 1.080414 45 H 9.184884 2.744487 11.344372 2.162215 9.659786 46 H 7.222519 4.025582 8.807564 2.146609 6.914079 47 H 10.899916 5.074697 13.184827 3.404348 11.001037 48 H 9.327595 5.884761 11.093438 3.405004 8.707895 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454117 1.435173 32 H 6.803777 6.149496 8.073722 7.527964 8.391103 33 H 5.758145 4.829070 6.832886 6.067728 6.966295 34 H 7.024210 6.363336 8.231532 7.673467 8.518209 35 H 6.212549 4.762705 7.163975 5.943279 7.049130 36 H 7.669847 6.423402 8.738986 7.662107 8.736767 37 H 6.492369 5.654858 7.606863 6.901479 7.786444 38 H 6.948548 5.178291 7.790321 6.254723 7.489982 39 H 8.782991 6.971431 9.664036 8.044323 9.336831 40 H 11.151134 10.207625 12.381890 11.535477 12.558975 41 H 11.193818 9.449405 12.122713 10.524680 11.819565 42 H 9.271603 8.449090 10.384308 9.654554 10.558931 43 H 2.929388 4.299313 4.257795 5.299997 5.282791 44 H 9.813098 8.162540 10.524921 8.998796 10.153727 45 H 1.084255 3.402137 2.131734 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797790 0.000000 33 H 8.280710 3.311171 0.000000 34 H 9.882529 2.593380 1.778221 0.000000 35 H 8.298478 3.058451 4.284248 4.731332 0.000000 36 H 10.024486 2.492503 4.744047 4.530425 1.775871 37 H 9.105340 2.474290 4.898210 4.856638 1.774414 38 H 8.657034 4.034873 2.572959 3.479161 3.481822 39 H 10.487243 4.307459 4.508508 4.617105 3.520603 40 H 13.918420 4.511655 6.141410 4.677971 6.461248 41 H 12.964922 5.797718 6.571342 6.157238 5.546259 42 H 11.839200 4.756536 3.631926 2.540549 6.742442 43 H 6.622688 5.156361 4.672066 5.294025 5.938834 44 H 11.139206 6.907508 4.774858 5.187931 7.120441 45 H 4.583612 6.828072 6.012666 7.077031 6.644727 46 H 4.597285 5.590137 4.284100 5.828357 3.961310 47 H 2.675854 8.947494 7.747397 9.089519 8.163992 48 H 2.675817 8.060187 6.518513 8.176514 6.188658 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980316 4.815871 0.000000 39 H 3.153412 4.692137 2.393194 0.000000 40 H 4.969737 6.178762 6.022911 4.948357 0.000000 41 H 4.520720 6.287308 4.733355 2.493878 4.298097 42 H 6.245877 7.042959 4.521948 5.253644 4.319434 43 H 6.830303 5.623518 6.644836 8.319566 9.356129 44 H 7.183503 8.308042 3.708115 4.556738 6.825968 45 H 7.949632 6.654923 7.500410 9.294678 11.201847 46 H 5.632114 5.100637 4.219735 5.944610 9.440874 47 H 9.706833 8.492730 8.836571 10.724857 13.291608 48 H 7.932635 7.349289 6.310165 8.009602 11.864273 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463964 7.607160 0.000000 44 H 5.538948 4.166622 9.360821 0.000000 45 H 11.637310 9.365370 2.295200 10.335258 0.000000 46 H 8.426311 7.828492 4.766009 7.323399 4.294959 47 H 13.175713 11.237860 4.714523 11.497766 2.454783 48 H 10.460259 10.015469 6.315924 8.905008 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833790 0.0627144 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8984299751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8563141068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2485 958. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3061 377. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003578 -0.000002220 2 9 0.000000425 -0.000002308 -0.000000380 3 9 -0.000000262 0.000002021 0.000000491 4 8 -0.000000199 0.000001694 0.000000615 5 7 0.000000403 -0.000001037 0.000003269 6 7 0.000000183 -0.000000321 -0.000001699 7 7 0.000000090 0.000000812 0.000004012 8 7 0.000000358 -0.000000785 0.000005705 9 7 -0.000000143 0.000001941 -0.000000668 10 6 0.000000044 0.000000288 0.000000054 11 6 0.000000017 -0.000000456 -0.000001822 12 6 0.000000299 -0.000001459 0.000001582 13 6 0.000000024 0.000000716 0.000000343 14 6 -0.000000266 0.000001180 -0.000003065 15 6 0.000000152 -0.000001245 -0.000001849 16 6 -0.000000067 -0.000000637 0.000000118 17 6 -0.000000562 0.000002445 0.000000371 18 6 0.000000272 -0.000001606 -0.000001835 19 6 0.000000003 -0.000000191 -0.000000008 20 6 -0.000000518 0.000002909 0.000000739 21 6 0.000000011 -0.000001418 0.000004252 22 6 0.000000471 -0.000003172 -0.000002264 23 6 -0.000000284 0.000001596 0.000000329 24 6 0.000000032 -0.000000785 -0.000001537 25 6 -0.000000090 0.000000500 0.000005708 26 6 0.000000204 -0.000001707 -0.000001990 27 6 -0.000000176 0.000000769 -0.000000783 28 6 0.000000224 -0.000000924 -0.000001879 29 6 -0.000000137 0.000001528 -0.000000615 30 6 0.000000048 0.000000638 -0.000001129 31 6 -0.000000766 0.000001245 -0.000000565 32 1 0.000000149 -0.000001401 -0.000002174 33 1 0.000000320 -0.000001491 0.000001609 34 1 0.000000468 -0.000002622 0.000001159 35 1 -0.000000435 0.000002204 -0.000002756 36 1 -0.000000384 0.000001763 -0.000003069 37 1 -0.000000224 0.000000718 -0.000004456 38 1 -0.000000302 0.000001779 0.000001988 39 1 -0.000000589 0.000003449 0.000000815 40 1 0.000000215 -0.000001191 -0.000000197 41 1 -0.000000702 0.000004268 0.000000988 42 1 0.000000610 -0.000002943 0.000003797 43 1 0.000000693 -0.000004412 -0.000002345 44 1 -0.000000118 0.000001616 0.000006652 45 1 0.000000476 -0.000002990 -0.000002622 46 1 -0.000000290 0.000001566 -0.000000507 47 1 0.000000237 -0.000001770 -0.000002134 48 1 -0.000000513 0.000002802 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006652 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000705 RMS 0.000000152 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.50D-11 DEPred=-6.98D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.99014957D-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: 0.12283 0.87717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 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-0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 -0.00000 0.00000 -0.00000 -0.00230 D100 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 0.00000 -0.00000 0.02399 D103 0.00931 0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11922 D105 3.13284 0.00000 0.00000 -0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 -0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.412427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700923 2.596248 2 9 0 -3.549666 -1.000714 1.766285 3 9 0 -6.991800 -0.957070 -1.399257 4 8 0 -0.814826 0.236745 -1.265409 5 7 0 -2.119553 2.019196 0.700742 6 7 0 1.555871 -1.052533 0.249822 7 7 0 -1.849159 2.725821 -0.421512 8 7 0 -3.659133 3.572188 0.623314 9 7 0 8.633486 0.989735 -1.670647 10 6 0 -1.514221 -0.222258 -0.134414 11 6 0 -0.878664 -1.580667 0.289019 12 6 0 -1.367538 0.817612 1.004250 13 6 0 -2.998776 -0.433044 -0.467698 14 6 0 -0.819012 -2.561809 -0.886251 15 6 0 0.489602 -1.408135 0.897901 16 6 0 -3.943028 -0.806578 0.487194 17 6 0 -3.470924 -0.247108 -1.766970 18 6 0 2.659169 -0.984111 1.074752 19 6 0 -5.286095 -0.988971 0.207918 20 6 0 -4.810058 -0.419464 -2.100321 21 6 0 -3.204207 2.529809 1.300447 22 6 0 2.417778 -1.300116 2.383187 23 6 0 -5.695335 -0.787495 -1.100832 24 6 0 3.954246 -0.573954 0.498324 25 6 0 -2.799508 3.644625 -0.422070 26 6 0 5.152426 -0.726726 1.207229 27 6 0 3.990756 -0.016943 -0.785894 28 6 0 6.357907 -0.324181 0.655471 29 6 0 5.190828 0.387106 -1.349244 30 6 0 6.380018 0.235843 -0.627356 31 6 0 7.626252 0.652490 -1.204442 32 1 0 -1.530060 -1.997428 1.061956 33 1 0 -0.313439 1.081785 1.108025 34 1 0 -1.735750 0.429459 1.952755 35 1 0 -0.160526 -2.178940 -1.666698 36 1 0 -1.815219 -2.714713 -1.308014 37 1 0 -0.436377 -3.526963 -0.546302 38 1 0 -1.012983 1.183491 -1.365921 39 1 0 -2.758187 0.034085 -2.532328 40 1 0 -5.982965 -1.275810 0.984947 41 1 0 -5.163941 -0.272690 -3.113417 42 1 0 -3.613628 2.120733 2.212660 43 1 0 3.102713 -1.306927 3.218036 44 1 0 -2.867048 4.390558 -1.200734 45 1 0 5.152897 -1.174355 2.194770 46 1 0 3.064505 0.097393 -1.336228 47 1 0 7.280879 -0.447265 1.210398 48 1 0 5.210511 0.820036 -2.342915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599749 4.266359 6.292704 0.000000 5 N 5.073811 3.507201 6.083333 2.957228 0.000000 6 N 2.560109 5.326242 8.705818 3.094894 4.811195 7 N 5.960563 4.643839 6.400502 2.824448 1.353472 8 N 7.159386 4.714848 5.975922 4.773106 2.188169 9 N 9.347970 12.814195 15.748437 9.486928 11.059437 10 C 3.851032 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106913 6.372565 2.392344 3.829927 12 C 3.663100 2.940865 6.368568 2.407125 1.449637 13 C 5.014890 2.369896 4.133600 2.419628 2.855130 14 C 3.920829 4.114540 6.398568 2.824125 5.019518 15 C 1.745011 4.151599 7.839119 3.014477 4.311979 16 C 5.234336 1.352219 3.588365 3.734406 3.369816 17 C 6.251448 3.613587 3.610516 2.746003 3.612747 18 C 2.534318 6.247249 9.963064 4.362967 5.656494 19 C 6.542720 2.333202 2.343813 4.864702 4.395331 20 C 7.400212 4.108172 2.353828 4.133953 4.586048 21 C 5.943061 3.577840 5.813139 4.189380 1.340465 22 C 1.715536 6.006713 10.147154 5.111156 5.868205 23 C 7.497853 3.587439 1.341132 4.989542 4.889724 24 C 3.981575 7.622240 11.115913 5.148984 6.607302 25 C 7.097840 5.189490 6.301254 4.032845 2.089274 26 C 4.705542 8.724334 12.422925 6.530720 7.789628 27 C 4.968964 8.021183 11.039773 4.836104 6.609979 28 C 6.079533 9.992577 13.521728 7.446644 8.795499 29 C 6.287212 9.382366 12.256660 6.008120 7.765812 30 C 6.759383 10.288693 13.447096 7.223080 8.785608 31 C 8.190406 11.681585 14.707688 8.451529 10.023888 32 H 2.775221 2.359730 6.080339 3.304500 4.075690 33 H 3.334338 3.904263 7.419158 2.568788 2.075252 34 H 3.346383 2.317424 6.386275 3.352882 2.059637 35 H 4.388031 4.965869 6.944839 2.534694 5.202586 36 H 4.787507 3.923953 5.467598 3.116682 5.151467 37 H 3.827462 4.628451 7.092633 3.850433 5.928582 38 H 5.212878 4.584345 6.350540 0.972470 2.488774 39 H 6.458637 4.491694 4.493297 2.328692 3.847241 40 H 6.949117 2.570430 2.608405 5.836231 5.085645 41 H 8.353041 5.191087 2.597650 4.752837 5.391553 42 H 5.823266 3.153851 5.825020 4.845583 2.128019 43 H 2.452410 6.815827 11.105899 6.150717 6.683707 44 H 8.043832 6.191525 6.756487 4.633569 3.130130 45 H 4.439176 8.714835 12.667198 7.041147 8.082043 46 H 4.898313 7.387739 10.111634 3.882479 5.892117 47 H 6.780117 10.858914 14.518250 8.493405 9.731974 48 H 7.108270 9.845880 12.367094 6.148653 8.026935 6 7 8 9 10 6 N 0.000000 7 N 5.130388 0.000000 8 N 6.980244 2.254773 0.000000 9 N 7.612601 10.698607 12.768704 0.000000 10 C 3.203508 2.980902 4.424095 10.334646 0.000000 11 C 2.491471 4.471304 5.864697 10.046306 1.558366 12 C 3.551469 2.430230 3.603360 10.353994 1.549000 13 C 4.652248 3.361871 4.203363 11.780531 1.536038 14 C 3.034575 5.407052 6.926109 10.128103 2.553835 15 C 1.297454 4.929528 6.487759 8.869615 2.547016 16 C 5.509513 4.205695 4.390069 12.886106 2.574282 17 C 5.475841 3.643992 4.509534 12.167818 2.548439 18 C 1.379295 6.027224 7.802858 6.864820 4.411313 19 C 6.842390 5.099842 4.860425 14.184465 3.864204 20 C 6.815351 4.634451 4.967504 13.524029 3.842684 21 C 6.049408 2.199936 1.323639 12.301635 3.533943 22 C 2.314179 6.502404 7.985320 7.766081 4.791734 23 C 7.380685 5.253374 5.111324 14.449857 4.328415 24 C 2.458250 6.739001 8.670043 5.389328 5.516175 25 C 6.440813 1.321879 1.355371 11.803421 4.085033 26 C 3.736038 7.974652 9.821669 4.831790 6.818994 27 C 2.841446 6.462208 8.566710 4.832301 5.547193 28 C 4.873869 8.821470 10.748200 3.509339 7.912314 29 C 4.224036 7.476074 9.610282 3.509752 6.841404 30 C 5.069689 8.600100 10.652695 2.595174 7.922869 31 C 6.470820 9.731141 11.799374 1.160001 9.244371 32 H 3.327966 4.961006 5.978794 10.940198 2.140744 33 H 2.964143 2.720437 4.198895 9.368936 2.164731 34 H 3.991372 3.305039 3.917085 10.998365 2.197745 35 H 2.808533 5.334664 7.110546 9.347469 2.830015 36 H 4.068654 5.512390 6.830458 11.091884 2.771330 37 H 3.275007 6.411617 7.883660 10.194466 3.500353 38 H 3.769541 1.992456 4.082283 9.653226 1.934936 39 H 5.247113 3.539395 4.825759 11.464117 2.713512 40 H 7.577883 5.922797 5.388326 15.027493 4.725740 41 H 7.554826 5.217776 5.568724 13.929978 4.711417 42 H 6.375428 3.227746 2.152861 12.897715 3.925032 43 H 3.356744 7.350538 8.732749 7.730675 5.807884 44 H 7.161953 2.101102 2.150413 12.002029 4.923946 45 H 4.090997 8.431198 10.131684 5.633759 7.126153 46 H 2.472623 5.647073 7.818012 5.649926 4.744604 47 H 5.836503 9.802510 11.669813 3.492125 8.900165 48 H 4.856459 7.560606 9.749023 3.492492 7.154431 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528183 0.000000 14 C 1.532141 3.910928 3.075418 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837534 4.492078 17 C 3.567251 3.638340 1.394849 3.628518 4.912768 18 C 3.672808 4.411978 5.890260 4.293297 2.217677 19 C 4.447710 4.387821 2.448947 4.860644 5.831849 20 C 4.744807 4.797880 2.438521 4.689569 6.168728 21 C 4.829819 2.528380 3.456449 6.032858 5.414211 22 C 3.915454 4.551358 6.182105 4.770524 2.436310 23 C 5.075542 5.073220 2.792477 5.193531 6.529440 24 C 4.941083 5.523930 7.021223 5.352813 3.585983 25 C 5.612394 3.475188 4.082790 6.531283 6.171787 26 C 6.160063 6.703440 8.326687 6.588494 4.722491 27 C 5.226081 5.710728 7.009133 5.442451 4.126579 28 C 7.353979 7.817150 9.424483 7.674115 5.972498 29 C 6.587471 6.981148 8.277643 6.710337 5.511267 30 C 7.538430 7.938842 9.403971 7.727866 6.302862 31 C 8.919138 9.262497 10.705718 9.041871 7.719960 32 H 1.093361 2.820318 2.635198 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184318 2.624639 34 H 2.746492 1.088993 2.863169 4.224695 3.072729 35 H 2.167598 4.191678 3.541386 1.090545 2.755716 36 H 2.171108 4.245503 2.704247 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726278 38 H 3.224506 2.424311 2.713552 3.780870 3.754887 39 H 3.755000 3.880103 2.130443 3.634368 4.939089 40 H 5.160537 5.068033 3.424298 5.641063 6.474505 41 H 5.625919 5.705839 3.422496 5.392471 7.024418 42 H 4.988065 2.864140 3.752884 6.272107 5.569381 43 H 4.950297 5.421962 7.181677 5.813762 3.495943 44 H 6.467500 4.458298 4.880761 7.254568 7.021126 45 H 6.338510 6.921080 8.607442 6.861590 4.845909 46 H 4.583220 5.063552 6.148096 4.728165 3.726670 47 H 8.289251 8.742856 10.415734 8.629917 6.866030 48 H 7.054681 7.380668 8.513463 7.064977 6.144479 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796807 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512650 4.146258 6.839426 4.231984 4.779350 22 C 6.655691 7.280758 1.367527 8.011134 8.550965 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900707 7.769912 1.475711 9.254214 9.142749 25 C 4.684827 4.171947 7.311828 5.296246 4.834838 26 C 9.124259 9.134443 2.510006 10.489524 10.501685 27 C 8.073983 7.529419 2.484057 9.380430 8.907529 28 C 10.313597 10.123244 3.780472 11.671548 11.503343 29 C 9.392801 8.694979 3.763680 10.681023 10.061431 30 C 10.435235 9.928394 4.269682 11.759934 11.305612 31 C 11.782985 11.147781 5.704832 13.092664 12.514531 32 H 2.751525 3.851415 4.310059 3.981729 4.821655 33 H 4.138268 4.472278 3.620142 5.461276 5.724231 34 H 2.923650 4.159918 4.699402 4.202541 5.157466 35 H 4.563984 3.834157 4.110212 5.585845 4.990183 36 H 3.375103 3.006838 5.356557 4.162116 3.855513 37 H 4.556886 4.632057 4.321610 5.525397 5.585750 38 H 3.997445 2.872094 4.913255 5.045399 4.186477 39 H 3.350832 1.082975 6.587525 3.865994 2.145347 40 H 2.151576 3.865440 8.647521 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413925 4.632978 7.091042 4.060344 5.146440 43 H 7.572999 8.317825 2.212377 8.918184 9.575200 44 H 5.569295 4.710969 8.037659 6.064274 5.265060 45 H 9.262123 9.535484 2.740313 10.628006 10.875575 46 H 7.297092 6.558662 2.673345 8.561373 7.928413 47 H 11.252920 11.158228 4.654762 12.618528 12.536044 48 H 9.718162 8.765719 4.630847 10.952534 10.099853 21 22 23 24 25 21 C 0.000000 22 C 6.888205 0.000000 23 C 4.793367 8.844420 0.000000 24 C 7.843481 2.537863 9.783523 0.000000 25 C 2.091330 7.716217 5.337624 8.016030 0.000000 26 C 8.969227 3.031493 11.090751 1.400543 9.219359 27 C 7.912412 3.763491 9.721795 1.400290 7.723156 28 C 9.999764 4.411583 12.189336 2.421708 10.038464 29 C 9.060279 4.946470 10.952166 2.422041 8.678511 30 C 10.041717 5.207867 12.127884 2.794154 9.794163 31 C 11.273759 6.619059 13.399589 4.229327 10.874808 32 H 4.832755 4.221057 4.846763 5.693994 5.970477 33 H 3.238880 3.841748 6.110489 4.618045 3.884570 34 H 2.644493 4.519790 5.146230 5.958042 4.136263 35 H 6.343521 4.880733 5.735018 4.918806 6.513619 36 H 6.019831 5.791745 4.337326 6.413457 6.495760 37 H 6.910561 4.656926 5.955571 5.393429 7.551920 38 H 3.704532 5.656344 5.087188 5.589042 3.184291 39 H 4.595404 7.261748 3.369127 7.389947 4.182212 40 H 4.722687 8.516346 2.161401 9.973844 6.027005 41 H 5.583614 9.420760 2.144272 9.812072 5.308413 42 H 1.080324 6.936076 4.875502 8.214196 3.150689 43 H 7.627250 1.079887 9.814687 2.942650 8.520825 44 H 3.135597 8.553224 5.900968 8.605999 1.080414 45 H 9.184870 2.744484 11.344373 2.162215 9.659771 46 H 7.222566 4.025585 8.807568 2.146609 6.914130 47 H 10.899914 5.074696 13.184828 3.404348 11.001033 48 H 9.327642 5.884764 11.093441 3.405004 8.707948 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803779 6.149494 8.073723 7.527962 8.391103 33 H 5.758144 4.829102 6.832891 6.067759 6.966314 34 H 7.024211 6.363359 8.231537 7.673492 8.518225 35 H 6.212555 4.762687 7.163977 5.943261 7.049122 36 H 7.669851 6.423388 8.738988 7.662093 8.736761 37 H 6.492374 5.654834 7.606863 6.901455 7.786432 38 H 6.948546 5.178308 7.790322 6.254740 7.489992 39 H 8.782990 6.971432 9.664035 8.044324 9.336831 40 H 11.151136 10.207631 12.381893 11.535484 12.558979 41 H 11.193817 9.449404 12.122712 10.524679 11.819563 42 H 9.271603 8.449121 10.384313 9.654588 10.558952 43 H 2.929386 4.299318 4.257795 5.300002 5.282794 44 H 9.813095 8.162575 10.524925 8.998835 10.153750 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280730 3.311169 0.000000 34 H 9.882546 2.593378 1.778220 0.000000 35 H 8.298469 3.058451 4.284250 4.731333 0.000000 36 H 10.024478 2.492503 4.744047 4.530424 1.775871 37 H 9.105326 2.474290 4.898211 4.856637 1.774414 38 H 8.657044 4.034873 2.572959 3.479161 3.481823 39 H 10.487243 4.307460 4.508508 4.617105 3.520601 40 H 13.918425 4.511655 6.141411 4.677972 6.461243 41 H 12.964920 5.797719 6.571343 6.157239 5.546255 42 H 11.839224 4.756535 3.631926 2.540548 6.742442 43 H 6.622690 5.156361 4.672064 5.294025 5.938835 44 H 11.139233 6.907508 4.774858 5.187931 7.120441 45 H 4.583611 6.828076 6.012654 7.077023 6.644742 46 H 4.597285 5.590134 4.284146 5.828390 3.961279 47 H 2.675854 8.947496 7.747395 9.089519 8.164000 48 H 2.675816 8.060183 6.518553 8.176545 6.188632 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815872 0.000000 39 H 3.153414 4.692138 2.393194 0.000000 40 H 4.969730 6.178758 6.022912 4.948357 0.000000 41 H 4.520718 6.287307 4.733355 2.493878 4.298097 42 H 6.245875 7.042959 4.521948 5.253645 4.319438 43 H 6.830304 5.623519 6.644833 8.319564 9.356132 44 H 7.183504 8.308042 3.708115 4.556737 6.825970 45 H 7.949644 6.654940 7.500402 9.294677 11.201847 46 H 5.632091 5.100600 4.219763 5.944612 9.440882 47 H 9.706839 8.492737 8.836568 10.724856 13.291609 48 H 7.932614 7.349256 6.310190 8.009604 11.864281 41 42 43 44 45 41 H 0.000000 42 H 6.041443 0.000000 43 H 10.463962 7.607160 0.000000 44 H 5.538948 4.166622 9.360818 0.000000 45 H 11.637310 9.365356 2.295191 10.335241 0.000000 46 H 8.426309 7.828536 4.766015 7.323451 4.294959 47 H 13.175712 11.237858 4.714520 11.497761 2.454783 48 H 10.460257 10.015514 6.315929 8.905064 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833791 0.0627143 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8979894559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8558735989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1461 489. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003516 -0.000002333 2 9 0.000000395 -0.000002283 -0.000000394 3 9 -0.000000338 0.000002032 0.000000477 4 8 -0.000000261 0.000001708 0.000000610 5 7 0.000000258 -0.000000922 0.000003252 6 7 0.000000100 -0.000000379 -0.000001629 7 7 0.000000005 0.000000594 0.000004149 8 7 0.000000260 -0.000000740 0.000005701 9 7 -0.000000312 0.000001959 -0.000000595 10 6 -0.000000025 0.000000195 0.000000175 11 6 0.000000043 -0.000000389 -0.000001777 12 6 0.000000256 -0.000001336 0.000001511 13 6 -0.000000092 0.000000691 0.000000239 14 6 -0.000000271 0.000001154 -0.000003104 15 6 0.000000153 -0.000001280 -0.000001828 16 6 0.000000082 -0.000000584 0.000000034 17 6 -0.000000435 0.000002425 0.000000557 18 6 0.000000263 -0.000001552 -0.000001817 19 6 0.000000012 -0.000000158 0.000000027 20 6 -0.000000507 0.000002895 0.000000691 21 6 0.000000361 -0.000001650 0.000004244 22 6 0.000000526 -0.000003249 -0.000002219 23 6 -0.000000254 0.000001602 0.000000373 24 6 0.000000088 -0.000000813 -0.000001567 25 6 0.000000002 0.000000576 0.000005663 26 6 0.000000245 -0.000001776 -0.000002060 27 6 -0.000000180 0.000000877 -0.000000808 28 6 0.000000154 -0.000001063 -0.000001814 29 6 -0.000000264 0.000001599 -0.000000563 30 6 -0.000000079 0.000000635 -0.000001079 31 6 -0.000000369 0.000001309 -0.000000735 32 1 0.000000192 -0.000001406 -0.000002179 33 1 0.000000303 -0.000001503 0.000001625 34 1 0.000000472 -0.000002599 0.000001111 35 1 -0.000000441 0.000002192 -0.000002741 36 1 -0.000000380 0.000001758 -0.000003074 37 1 -0.000000222 0.000000707 -0.000004470 38 1 -0.000000278 0.000001806 0.000001948 39 1 -0.000000584 0.000003414 0.000000804 40 1 0.000000203 -0.000001172 -0.000000186 41 1 -0.000000721 0.000004258 0.000000970 42 1 0.000000573 -0.000002880 0.000003805 43 1 0.000000720 -0.000004403 -0.000002346 44 1 -0.000000144 0.000001638 0.000006636 45 1 0.000000483 -0.000003098 -0.000002639 46 1 -0.000000296 0.000001647 -0.000000467 47 1 0.000000272 -0.000001847 -0.000002170 48 1 -0.000000515 0.000002926 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006636 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -8.19D-12 DEPred=-7.41D-11 R= 1.10D-01 Trust test= 1.10D-01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.59891538D-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= 2.50936214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 -0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 -0.00000 0.00000 0.00000 0.00000 2.12088 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A71 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13886 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35557 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 -0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 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0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 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 0.000011 0.000004 NO Predicted change in Energy=-2.060918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700920 2.596247 2 9 0 -3.549666 -1.000720 1.766282 3 9 0 -6.991799 -0.957071 -1.399262 4 8 0 -0.814825 0.236751 -1.265406 5 7 0 -2.119557 2.019195 0.700748 6 7 0 1.555872 -1.052532 0.249821 7 7 0 -1.849164 2.725823 -0.421505 8 7 0 -3.659138 3.572185 0.623323 9 7 0 8.633490 0.989724 -1.670652 10 6 0 -1.514221 -0.222256 -0.134414 11 6 0 -0.878664 -1.580666 0.289017 12 6 0 -1.367541 0.817611 1.004253 13 6 0 -2.998776 -0.433042 -0.467699 14 6 0 -0.819010 -2.561805 -0.886255 15 6 0 0.489603 -1.408134 0.897899 16 6 0 -3.943028 -0.806580 0.487192 17 6 0 -3.470923 -0.247103 -1.766970 18 6 0 2.659169 -0.984110 1.074751 19 6 0 -5.286095 -0.988975 0.207914 20 6 0 -4.810057 -0.419460 -2.100322 21 6 0 -3.204212 2.529806 1.300454 22 6 0 2.417778 -1.300112 2.383186 23 6 0 -5.695335 -0.787495 -1.100835 24 6 0 3.954247 -0.573954 0.498324 25 6 0 -2.799513 3.644626 -0.422061 26 6 0 5.152425 -0.726710 1.207236 27 6 0 3.990760 -0.016962 -0.785903 28 6 0 6.357906 -0.324167 0.655477 29 6 0 5.190832 0.387084 -1.349254 30 6 0 6.380020 0.235838 -0.627359 31 6 0 7.626254 0.652481 -1.204446 32 1 0 -1.530059 -1.997428 1.061953 33 1 0 -0.313441 1.081785 1.108030 34 1 0 -1.735753 0.429455 1.952757 35 1 0 -0.160524 -2.178933 -1.666701 36 1 0 -1.815217 -2.714709 -1.308018 37 1 0 -0.436375 -3.526959 -0.546308 38 1 0 -1.012984 1.183497 -1.365916 39 1 0 -2.758187 0.034093 -2.532327 40 1 0 -5.982965 -1.275817 0.984942 41 1 0 -5.163939 -0.272683 -3.113418 42 1 0 -3.613632 2.120728 2.212666 43 1 0 3.102712 -1.306924 3.218036 44 1 0 -2.867054 4.390560 -1.200723 45 1 0 5.152894 -1.174324 2.194784 46 1 0 3.064511 0.097362 -1.336243 47 1 0 7.280877 -0.447239 1.210409 48 1 0 5.210518 0.819999 -2.342931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599747 4.266360 6.292704 0.000000 5 N 5.073807 3.507202 6.083333 2.957228 0.000000 6 N 2.560109 5.326243 8.705818 3.094894 4.811198 7 N 5.960560 4.643839 6.400501 2.824448 1.353472 8 N 7.159383 4.714849 5.975922 4.773106 2.188169 9 N 9.347971 12.814198 15.748438 9.486930 11.059447 10 C 3.851031 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106912 6.372565 2.392344 3.829927 12 C 3.663097 2.940866 6.368568 2.407124 1.449637 13 C 5.014890 2.369896 4.133600 2.419628 2.855130 14 C 3.920830 4.114538 6.398568 2.824126 5.019518 15 C 1.745011 4.151599 7.839119 3.014477 4.311980 16 C 5.234335 1.352219 3.588365 3.734407 3.369816 17 C 6.251448 3.613587 3.610516 2.746004 3.612746 18 C 2.534318 6.247250 9.963065 4.362966 5.656496 19 C 6.542720 2.333202 2.343813 4.864702 4.395331 20 C 7.400212 4.108172 2.353828 4.133954 4.586047 21 C 5.943057 3.577841 5.813140 4.189380 1.340465 22 C 1.715535 6.006712 10.147153 5.111154 5.868203 23 C 7.497853 3.587439 1.341132 4.989543 4.889724 24 C 3.981576 7.622241 11.115913 5.148984 6.607306 25 C 7.097836 5.189491 6.301253 4.032844 2.089274 26 C 4.705542 8.724334 12.422925 6.530719 7.789624 27 C 4.968964 8.021188 11.039774 4.836108 6.609995 28 C 6.079533 9.992578 13.521729 7.446643 8.795498 29 C 6.287212 9.382371 12.256662 6.008124 7.765828 30 C 6.759384 10.288696 13.447097 7.223082 8.785616 31 C 8.190406 11.681588 14.707688 8.451531 10.023897 32 H 2.775221 2.359729 6.080339 3.304500 4.075689 33 H 3.334334 3.904264 7.419158 2.568788 2.075252 34 H 3.346380 2.317425 6.386275 3.352882 2.059637 35 H 4.388032 4.965868 6.944838 2.534695 5.202587 36 H 4.787508 3.923951 5.467597 3.116683 5.151467 37 H 3.827465 4.628449 7.092633 3.850433 5.928581 38 H 5.212875 4.584345 6.350541 0.972470 2.488774 39 H 6.458637 4.491694 4.493296 2.328693 3.847240 40 H 6.949117 2.570430 2.608405 5.836231 5.085646 41 H 8.353040 5.191087 2.597650 4.752837 5.391552 42 H 5.823263 3.153853 5.825022 4.845583 2.128019 43 H 2.452410 6.815826 11.105899 6.150714 6.683704 44 H 8.043829 6.191525 6.756485 4.633568 3.130130 45 H 4.439175 8.714833 12.667199 7.041145 8.082033 46 H 4.898314 7.387746 10.111636 3.882486 5.892142 47 H 6.780117 10.858913 14.518250 8.493403 9.731968 48 H 7.108271 9.845887 12.367095 6.148659 8.026958 6 7 8 9 10 6 N 0.000000 7 N 5.130391 0.000000 8 N 6.980247 2.254773 0.000000 9 N 7.612601 10.698618 12.768717 0.000000 10 C 3.203509 2.980901 4.424095 10.334649 0.000000 11 C 2.491471 4.471303 5.864697 10.046306 1.558366 12 C 3.551471 2.430230 3.603360 10.354001 1.549000 13 C 4.652249 3.361870 4.203363 11.780533 1.536038 14 C 3.034574 5.407052 6.926109 10.128098 2.553835 15 C 1.297455 4.929529 6.487759 8.869615 2.547016 16 C 5.509514 4.205695 4.390070 12.886108 2.574282 17 C 5.475841 3.643991 4.509533 12.167820 2.548439 18 C 1.379295 6.027225 7.802860 6.864820 4.411314 19 C 6.842391 5.099842 4.860425 14.184466 3.864204 20 C 6.815351 4.634450 4.967503 13.524029 3.842684 21 C 6.049411 2.199936 1.323639 12.301646 3.533943 22 C 2.314179 6.502402 7.985318 7.766082 4.791733 23 C 7.380685 5.253373 5.111324 14.449858 4.328415 24 C 2.458250 6.739005 8.670048 5.389328 5.516176 25 C 6.440816 1.321879 1.355371 11.803433 4.085032 26 C 3.736040 7.974648 9.821665 4.831790 6.818993 27 C 2.841444 6.462226 8.566728 4.832301 5.547198 28 C 4.873869 8.821469 10.748199 3.509339 7.912314 29 C 4.224035 7.476092 9.610302 3.509752 6.841409 30 C 5.069689 8.600108 10.652705 2.595174 7.922872 31 C 6.470819 9.731150 11.799385 1.160001 9.244373 32 H 3.327966 4.961006 5.978794 10.940198 2.140744 33 H 2.964147 2.720438 4.198895 9.368944 2.164731 34 H 3.991375 3.305040 3.917086 10.998372 2.197745 35 H 2.808532 5.334665 7.110547 9.347464 2.830016 36 H 4.068653 5.512390 6.830458 11.091880 2.771330 37 H 3.275005 6.411616 7.883660 10.194460 3.500353 38 H 3.769543 1.992455 4.082283 9.653231 1.934936 39 H 5.247114 3.539393 4.825758 11.464118 2.713513 40 H 7.577884 5.922797 5.388327 15.027495 4.725740 41 H 7.554827 5.217774 5.568723 13.929978 4.711417 42 H 6.375431 3.227746 2.152861 12.897725 3.925032 43 H 3.356744 7.350536 8.732747 7.730677 5.807883 44 H 7.161955 2.101102 2.150413 12.002042 4.923945 45 H 4.091000 8.431187 10.131671 5.633759 7.126151 46 H 2.472619 5.647101 7.818040 5.649926 4.744612 47 H 5.836505 9.802505 11.669806 3.492125 8.900164 48 H 4.856457 7.560632 9.749051 3.492492 7.154437 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075418 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837533 4.492078 17 C 3.567252 3.638340 1.394849 3.628519 4.912768 18 C 3.672808 4.411979 5.890261 4.293297 2.217677 19 C 4.447710 4.387821 2.448947 4.860643 5.831849 20 C 4.744807 4.797880 2.438521 4.689569 6.168728 21 C 4.829819 2.528380 3.456449 6.032858 5.414211 22 C 3.915454 4.551356 6.182104 4.770525 2.436309 23 C 5.075542 5.073220 2.792477 5.193531 6.529440 24 C 4.941083 5.523934 7.021224 5.352811 3.585983 25 C 5.612394 3.475188 4.082789 6.531282 6.171788 26 C 6.160064 6.703438 8.326687 6.588498 4.722492 27 C 5.226079 5.710740 7.009136 5.442442 4.126578 28 C 7.353980 7.817150 9.424483 7.674118 5.972498 29 C 6.587469 6.981161 8.277646 6.710329 5.511267 30 C 7.538429 7.938849 9.403973 7.727863 6.302862 31 C 8.919137 9.262503 10.705719 9.041867 7.719960 32 H 1.093361 2.820318 2.635198 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184318 2.624639 34 H 2.746492 1.088993 2.863169 4.224695 3.072730 35 H 2.167598 4.191678 3.541386 1.090545 2.755716 36 H 2.171108 4.245503 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726278 38 H 3.224506 2.424311 2.713551 3.780871 3.754887 39 H 3.755001 3.880103 2.130443 3.634369 4.939090 40 H 5.160536 5.068033 3.424298 5.641062 6.474505 41 H 5.625920 5.705839 3.422496 5.392471 7.024419 42 H 4.988065 2.864140 3.752885 6.272108 5.569382 43 H 4.950297 5.421960 7.181676 5.813763 3.495943 44 H 6.467500 4.458298 4.880760 7.254567 7.021126 45 H 6.338513 6.921072 8.607441 6.861599 4.845911 46 H 4.583216 5.063572 6.148101 4.728149 3.726669 47 H 8.289253 8.742853 10.415734 8.629922 6.866031 48 H 7.054678 7.380685 8.513467 7.064964 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796808 0.000000 19 C 1.383869 2.783054 7.992412 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146257 6.839428 4.231985 4.779350 22 C 6.655690 7.280757 1.367527 8.011134 8.550965 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900708 7.769913 1.475711 9.254215 9.142749 25 C 4.684827 4.171945 7.311830 5.296245 4.834836 26 C 9.124259 9.134443 2.510006 10.489524 10.501685 27 C 8.073986 7.529421 2.484057 9.380433 8.907530 28 C 10.313597 10.123245 3.780472 11.671548 11.503344 29 C 9.392804 8.694981 3.763680 10.681026 10.061432 30 C 10.435237 9.928395 4.269682 11.759936 11.305612 31 C 11.782987 11.147782 5.704832 13.092666 12.514532 32 H 2.751525 3.851416 4.310059 3.981729 4.821655 33 H 4.138268 4.472277 3.620144 5.461276 5.724231 34 H 2.923650 4.159918 4.699404 4.202541 5.157466 35 H 4.563983 3.834157 4.110211 5.585844 4.990183 36 H 3.375102 3.006839 5.356556 4.162115 3.855513 37 H 4.556885 4.632057 4.321609 5.525396 5.585750 38 H 3.997446 2.872094 4.913256 5.045399 4.186477 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647522 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413927 4.632979 7.091044 4.060346 5.146441 43 H 7.572999 8.317824 2.212377 8.918184 9.575200 44 H 5.569295 4.710967 8.037661 6.064274 5.265058 45 H 9.262122 9.535484 2.740313 10.628005 10.875576 46 H 7.297097 6.558665 2.673345 8.561377 7.928414 47 H 11.252920 11.158228 4.654762 12.618528 12.536044 48 H 9.718167 8.765721 4.630847 10.952538 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888203 0.000000 23 C 4.793367 8.844420 0.000000 24 C 7.843486 2.537864 9.783524 0.000000 25 C 2.091330 7.716215 5.337623 8.016034 0.000000 26 C 8.969223 3.031492 11.090751 1.400543 9.219355 27 C 7.912428 3.763492 9.721797 1.400290 7.723174 28 C 9.999763 4.411583 12.189336 2.421708 10.038463 29 C 9.060296 4.946471 10.952168 2.422041 8.678530 30 C 10.041725 5.207868 12.127885 2.794154 9.794173 31 C 11.273769 6.619060 13.399590 4.229327 10.874819 32 H 4.832755 4.221057 4.846763 5.693994 5.970477 33 H 3.238880 3.841746 6.110488 4.618049 3.884570 34 H 2.644493 4.519788 5.146230 5.958046 4.136263 35 H 6.343522 4.880733 5.735018 4.918804 6.513619 36 H 6.019831 5.791746 4.337325 6.413456 6.495760 37 H 6.910561 4.656927 5.955571 5.393427 7.551920 38 H 3.704531 5.656342 5.087188 5.589044 3.184290 39 H 4.595403 7.261748 3.369127 7.389948 4.182210 40 H 4.722688 8.516346 2.161401 9.973845 6.027004 41 H 5.583614 9.420759 2.144272 9.812073 5.308410 42 H 1.080324 6.936074 4.875503 8.214200 3.150689 43 H 7.627247 1.079887 9.814687 2.942651 8.520823 44 H 3.135597 8.553221 5.900967 8.606004 1.080414 45 H 9.184858 2.744482 11.344373 2.162215 9.659759 46 H 7.222592 4.025587 8.807570 2.146609 6.914159 47 H 10.899907 5.074695 13.184828 3.404348 11.001026 48 H 9.327667 5.884765 11.093443 3.405004 8.707977 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149493 8.073724 7.527961 8.391103 33 H 5.758141 4.829117 6.832890 6.067774 6.966321 34 H 7.024209 6.363371 8.231537 7.673503 8.518231 35 H 6.212559 4.762677 7.163980 5.943251 7.049119 36 H 7.669855 6.423380 8.738990 7.662085 8.736758 37 H 6.492379 5.654821 7.606866 6.901443 7.786427 38 H 6.948544 5.178317 7.790321 6.254749 7.489996 39 H 8.782990 6.971433 9.664036 8.044325 9.336832 40 H 11.151136 10.207634 12.381893 11.535487 12.558981 41 H 11.193818 9.449404 12.122712 10.524679 11.819564 42 H 9.271599 8.449136 10.384312 9.654604 10.558960 43 H 2.929384 4.299321 4.257794 5.300005 5.282795 44 H 9.813091 8.162593 10.524924 8.998856 10.153760 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280738 3.311169 0.000000 34 H 9.882553 2.593378 1.778220 0.000000 35 H 8.298464 3.058451 4.284250 4.731333 0.000000 36 H 10.024474 2.492503 4.744047 4.530424 1.775871 37 H 9.105320 2.474290 4.898211 4.856637 1.774414 38 H 8.657049 4.034873 2.572958 3.479161 3.481824 39 H 10.487244 4.307461 4.508507 4.617105 3.520602 40 H 13.918427 4.511654 6.141412 4.677973 6.461242 41 H 12.964920 5.797720 6.571342 6.157239 5.546255 42 H 11.839234 4.756535 3.631925 2.540548 6.742442 43 H 6.622692 5.156361 4.672062 5.294024 5.938836 44 H 11.139244 6.907507 4.774858 5.187931 7.120441 45 H 4.583611 6.828079 6.012643 7.077015 6.644751 46 H 4.597285 5.590131 4.284171 5.828408 3.961260 47 H 2.675854 8.947498 7.747391 9.089515 8.164005 48 H 2.675816 8.060181 6.518573 8.176561 6.188617 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815872 0.000000 39 H 3.153416 4.692139 2.393194 0.000000 40 H 4.969728 6.178756 6.022912 4.948357 0.000000 41 H 4.520719 6.287307 4.733355 2.493877 4.298097 42 H 6.245875 7.042959 4.521948 5.253645 4.319440 43 H 6.830304 5.623520 6.644830 8.319563 9.356132 44 H 7.183503 8.308042 3.708115 4.556734 6.825970 45 H 7.949653 6.654953 7.500397 9.294678 11.201847 46 H 5.632077 5.100579 4.219779 5.944614 9.440887 47 H 9.706844 8.492744 8.836565 10.724857 13.291609 48 H 7.932601 7.349238 6.310204 8.009605 11.864285 41 42 43 44 45 41 H 0.000000 42 H 6.041443 0.000000 43 H 10.463962 7.607158 0.000000 44 H 5.538946 4.166622 9.360815 0.000000 45 H 11.637311 9.365344 2.295185 10.335229 0.000000 46 H 8.426309 7.828560 4.766019 7.323481 4.294959 47 H 13.175712 11.237851 4.714518 11.497754 2.454782 48 H 10.460257 10.015537 6.315933 8.905095 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833791 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978753448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557594914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2606. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1630 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000003478 -0.000002295 2 9 0.000000395 -0.000002276 -0.000000361 3 9 -0.000000326 0.000002038 0.000000483 4 8 -0.000000312 0.000001617 0.000000609 5 7 0.000000236 -0.000000940 0.000003373 6 7 0.000000107 -0.000000439 -0.000001605 7 7 0.000000024 0.000000650 0.000003977 8 7 0.000000372 -0.000000893 0.000005684 9 7 -0.000000451 0.000001930 -0.000000536 10 6 0.000000044 0.000000170 0.000000164 11 6 0.000000011 -0.000000398 -0.000001802 12 6 0.000000313 -0.000001403 0.000001514 13 6 -0.000000059 0.000000695 0.000000192 14 6 -0.000000274 0.000001164 -0.000003127 15 6 0.000000195 -0.000001231 -0.000001869 16 6 0.000000061 -0.000000592 0.000000067 17 6 -0.000000458 0.000002425 0.000000523 18 6 0.000000181 -0.000001484 -0.000001826 19 6 -0.000000030 -0.000000142 -0.000000028 20 6 -0.000000504 0.000002879 0.000000718 21 6 0.000000208 -0.000001496 0.000004250 22 6 0.000000564 -0.000003316 -0.000002201 23 6 -0.000000241 0.000001602 0.000000400 24 6 0.000000132 -0.000000828 -0.000001552 25 6 -0.000000039 0.000000613 0.000005771 26 6 0.000000219 -0.000001809 -0.000002095 27 6 -0.000000196 0.000000914 -0.000000799 28 6 0.000000101 -0.000001175 -0.000001684 29 6 -0.000000405 0.000001631 -0.000000593 30 6 -0.000000191 0.000000619 -0.000001047 31 6 0.000000021 0.000001420 -0.000000905 32 1 0.000000191 -0.000001411 -0.000002156 33 1 0.000000324 -0.000001486 0.000001637 34 1 0.000000444 -0.000002578 0.000001112 35 1 -0.000000443 0.000002190 -0.000002734 36 1 -0.000000383 0.000001759 -0.000003073 37 1 -0.000000221 0.000000706 -0.000004474 38 1 -0.000000285 0.000001846 0.000001923 39 1 -0.000000548 0.000003415 0.000000813 40 1 0.000000215 -0.000001168 -0.000000180 41 1 -0.000000721 0.000004256 0.000000967 42 1 0.000000589 -0.000002878 0.000003787 43 1 0.000000719 -0.000004406 -0.000002353 44 1 -0.000000135 0.000001626 0.000006635 45 1 0.000000497 -0.000003120 -0.000002652 46 1 -0.000000287 0.000001676 -0.000000458 47 1 0.000000312 -0.000001866 -0.000002175 48 1 -0.000000503 0.000002971 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001828 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 0.000000042 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -2.27D-12 DEPred=-2.06D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.70275957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.637437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700936 2.596247 2 9 0 -3.549660 -1.000702 1.766292 3 9 0 -6.991807 -0.957053 -1.399236 4 8 0 -0.814826 0.236726 -1.265420 5 7 0 -2.119540 2.019194 0.700726 6 7 0 1.555869 -1.052541 0.249822 7 7 0 -1.849146 2.725812 -0.421534 8 7 0 -3.659115 3.572189 0.623292 9 7 0 8.633476 0.989775 -1.670630 10 6 0 -1.514219 -0.222267 -0.134420 11 6 0 -0.878666 -1.580677 0.289019 12 6 0 -1.367528 0.817609 1.004237 13 6 0 -2.998776 -0.433048 -0.467697 14 6 0 -0.819017 -2.561823 -0.886247 15 6 0 0.489601 -1.408146 0.897900 16 6 0 -3.943026 -0.806571 0.487202 17 6 0 -3.470928 -0.247116 -1.766968 18 6 0 2.659166 -0.984119 1.074752 19 6 0 -5.286096 -0.988957 0.207932 20 6 0 -4.810065 -0.419466 -2.100312 21 6 0 -3.204191 2.529813 1.300430 22 6 0 2.417777 -1.300127 2.383186 23 6 0 -5.695340 -0.787486 -1.100816 24 6 0 3.954242 -0.573955 0.498326 25 6 0 -2.799492 3.644619 -0.422094 26 6 0 5.152425 -0.726755 1.207219 27 6 0 3.990746 -0.016907 -0.785876 28 6 0 6.357905 -0.324200 0.655464 29 6 0 5.190816 0.387152 -1.349223 30 6 0 6.380011 0.235862 -0.627346 31 6 0 7.626243 0.652519 -1.204428 32 1 0 -1.530063 -1.997432 1.061958 33 1 0 -0.313427 1.081778 1.108009 34 1 0 -1.735739 0.429462 1.952746 35 1 0 -0.160529 -2.178961 -1.666694 36 1 0 -1.815225 -2.714724 -1.308011 37 1 0 -0.436388 -3.526978 -0.546294 38 1 0 -1.012979 1.183473 -1.365936 39 1 0 -2.758193 0.034067 -2.532330 40 1 0 -5.982964 -1.275787 0.984966 41 1 0 -5.163951 -0.272695 -3.113407 42 1 0 -3.613612 2.120744 2.212646 43 1 0 3.102712 -1.306937 3.218035 44 1 0 -2.867031 4.390547 -1.200761 45 1 0 5.152900 -1.174415 2.194746 46 1 0 3.064492 0.097451 -1.336201 47 1 0 7.280880 -0.447306 1.210381 48 1 0 5.210496 0.820111 -2.342881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599755 4.266360 6.292703 0.000000 5 N 5.073815 3.507199 6.083328 2.957228 0.000000 6 N 2.560109 5.326237 8.705819 3.094894 4.811185 7 N 5.960570 4.643838 6.400497 2.824448 1.353472 8 N 7.159391 4.714845 5.975910 4.773104 2.188169 9 N 9.347969 12.814181 15.748437 9.486922 11.059402 10 C 3.851035 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106914 6.372566 2.392344 3.829927 12 C 3.663105 2.940864 6.368566 2.407125 1.449637 13 C 5.014890 2.369897 4.133600 2.419628 2.855129 14 C 3.920826 4.114544 6.398577 2.824123 5.019518 15 C 1.745011 4.151595 7.839119 3.014480 4.311977 16 C 5.234333 1.352219 3.588364 3.734406 3.369813 17 C 6.251449 3.613587 3.610516 2.746003 3.612745 18 C 2.534318 6.247241 9.963063 4.362968 5.656484 19 C 6.542717 2.333202 2.343813 4.864701 4.395327 20 C 7.400212 4.108172 2.353828 4.133953 4.586044 21 C 5.943064 3.577836 5.813129 4.189379 1.340465 22 C 1.715536 6.006706 10.147152 5.111161 5.868203 23 C 7.497851 3.587439 1.341132 4.989541 4.889719 24 C 3.981575 7.622230 11.115912 5.148982 6.607285 25 C 7.097845 5.189489 6.301247 4.032844 2.089274 26 C 4.705542 8.724328 12.422924 6.530722 7.789624 27 C 4.968962 8.021168 11.039772 4.836095 6.609938 28 C 6.079533 9.992569 13.521728 7.446644 8.795488 29 C 6.287210 9.382350 12.256660 6.008111 7.765768 30 C 6.759382 10.288681 13.447095 7.223075 8.785579 31 C 8.190405 11.681572 14.707688 8.451524 10.023856 32 H 2.775220 2.359731 6.080338 3.304500 4.075691 33 H 3.334346 3.904262 7.419156 2.568789 2.075252 34 H 3.346385 2.317422 6.386271 3.352883 2.059637 35 H 4.388028 4.965874 6.944851 2.534693 5.202586 36 H 4.787505 3.923961 5.467608 3.116676 5.151467 37 H 3.827459 4.628454 7.092640 3.850432 5.928582 38 H 5.212884 4.584345 6.350539 0.972470 2.488774 39 H 6.458639 4.491694 4.493297 2.328691 3.847239 40 H 6.949113 2.570430 2.608405 5.836231 5.085641 41 H 8.353041 5.191088 2.597650 4.752836 5.391549 42 H 5.823269 3.153846 5.825009 4.845582 2.128019 43 H 2.452411 6.815820 11.105897 6.150722 6.683705 44 H 8.043838 6.191523 6.756479 4.633568 3.130130 45 H 4.439177 8.714832 12.667197 7.041152 8.082055 46 H 4.898310 7.387720 10.111633 3.882463 5.892058 47 H 6.780117 10.858908 14.518249 8.493407 9.731972 48 H 7.108268 9.845862 12.367093 6.148640 8.026878 6 7 8 9 10 6 N 0.000000 7 N 5.130380 0.000000 8 N 6.980234 2.254773 0.000000 9 N 7.612602 10.698571 12.768662 0.000000 10 C 3.203504 2.980902 4.424093 10.334636 0.000000 11 C 2.491471 4.471304 5.864696 10.046308 1.558366 12 C 3.551458 2.430230 3.603360 10.353967 1.549000 13 C 4.652247 3.361871 4.203359 11.780524 1.536038 14 C 3.034579 5.407052 6.926108 10.128116 2.553835 15 C 1.297455 4.929528 6.487757 8.869615 2.547015 16 C 5.509510 4.205694 4.390064 12.886097 2.574282 17 C 5.475842 3.643991 4.509529 12.167817 2.548439 18 C 1.379295 6.027216 7.802848 6.864820 4.411310 19 C 6.842389 5.099839 4.860416 14.184458 3.864204 20 C 6.815353 4.634449 4.967496 13.524030 3.842684 21 C 6.049398 2.199937 1.323639 12.301596 3.533942 22 C 2.314179 6.502404 7.985318 7.766079 4.791734 23 C 7.380685 5.253370 5.111314 14.449855 4.328414 24 C 2.458250 6.738984 8.670025 5.389328 5.516169 25 C 6.440804 1.321879 1.355371 11.803380 4.085033 26 C 3.736036 7.974650 9.821666 4.831790 6.818992 27 C 2.841449 6.462166 8.566664 4.832301 5.547180 28 C 4.873867 8.821461 10.748189 3.509340 7.912310 29 C 4.224038 7.476028 9.610232 3.509752 6.841391 30 C 5.069689 8.600071 10.652662 2.595174 7.922860 31 C 6.470820 9.731108 11.799336 1.160001 9.244361 32 H 3.327967 4.961008 5.978793 10.940200 2.140744 33 H 2.964130 2.720437 4.198896 9.368904 2.164732 34 H 3.991362 3.305039 3.917085 10.998337 2.197745 35 H 2.808536 5.334664 7.110546 9.347482 2.830016 36 H 4.068657 5.512388 6.830457 11.091896 2.771329 37 H 3.275015 6.411617 7.883658 10.194490 3.500353 38 H 3.769538 1.992455 4.082282 9.653210 1.934936 39 H 5.247115 3.539395 4.825755 11.464118 2.713512 40 H 7.577881 5.922794 5.388317 15.027484 4.725740 41 H 7.554830 5.217774 5.568715 13.929983 4.711417 42 H 6.375417 3.227746 2.152861 12.897677 3.925031 43 H 3.356744 7.350539 8.732747 7.730671 5.807884 44 H 7.161945 2.101102 2.150413 12.001987 4.923946 45 H 4.090992 8.431211 10.131699 5.633760 7.126154 46 H 2.472629 5.647011 7.817948 5.649926 4.744586 47 H 5.836501 9.802510 11.669812 3.492125 8.900163 48 H 4.856463 7.560543 9.748954 3.492491 7.154414 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532142 3.910928 3.075422 0.000000 15 C 1.507534 2.900727 3.870975 2.495323 0.000000 16 C 3.166831 3.088442 1.393901 3.837539 4.492076 17 C 3.567252 3.638339 1.394849 3.628522 4.912769 18 C 3.672807 4.411968 5.890258 4.293300 2.217676 19 C 4.447712 4.387819 2.448947 4.860651 5.831848 20 C 4.744808 4.797879 2.438521 4.689575 6.168729 21 C 4.829818 2.528380 3.456446 6.032858 5.414208 22 C 3.915454 4.551355 6.182104 4.770525 2.436310 23 C 5.075544 5.073218 2.792476 5.193539 6.529440 24 C 4.941083 5.523914 7.021219 5.352819 3.585983 25 C 5.612394 3.475188 4.082789 6.531282 6.171786 26 C 6.160060 6.703436 8.326686 6.588490 4.722489 27 C 5.226084 5.710694 7.009125 5.442471 4.126580 28 C 7.353977 7.817140 9.424480 7.674115 5.972496 29 C 6.587473 6.981114 8.277635 6.710358 5.511269 30 C 7.538430 7.938819 9.403966 7.727876 6.302862 31 C 8.919139 9.262471 10.705712 9.041884 7.719960 32 H 1.093361 2.820320 2.635196 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184317 2.624637 34 H 2.746492 1.088993 2.863168 4.224695 3.072725 35 H 2.167598 4.191676 3.541391 1.090545 2.755716 36 H 2.171108 4.245503 2.704250 1.092563 3.447522 37 H 2.163665 4.706018 4.018011 1.092473 2.726280 38 H 3.224506 2.424311 2.713552 3.780869 3.754889 39 H 3.755000 3.880102 2.130443 3.634369 4.939091 40 H 5.160538 5.068030 3.424298 5.641071 6.474504 41 H 5.625921 5.705838 3.422496 5.392476 7.024421 42 H 4.988064 2.864141 3.752881 6.272108 5.569378 43 H 4.950297 5.421959 7.181676 5.813762 3.495943 44 H 6.467500 4.458298 4.880760 7.254567 7.021125 45 H 6.338504 6.921087 8.607442 6.861575 4.845905 46 H 4.583225 5.063505 6.148085 4.728196 3.726673 47 H 8.289249 8.742853 10.415733 8.629912 6.866028 48 H 7.054685 7.380624 8.513452 7.065005 6.144481 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630662 6.796808 0.000000 19 C 1.383869 2.783054 7.992408 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512645 4.146253 6.839416 4.231976 4.779343 22 C 6.655687 7.280759 1.367527 8.011130 8.550966 23 C 2.364904 2.384065 8.635366 1.385964 1.384970 24 C 7.900701 7.769912 1.475711 9.254210 9.142749 25 C 4.684824 4.171944 7.311820 5.296240 4.834833 26 C 9.124255 9.134444 2.510005 10.489521 10.501686 27 C 8.073973 7.529417 2.484057 9.380423 8.907529 28 C 10.313592 10.123245 3.780472 11.671544 11.503344 29 C 9.392790 8.694977 3.763680 10.681016 10.061431 30 C 10.435227 9.928394 4.269681 11.759928 11.305613 31 C 11.782977 11.147780 5.704831 13.092658 12.514532 32 H 2.751524 3.851413 4.310059 3.981729 4.821653 33 H 4.138267 4.472277 3.620130 5.461274 5.724230 34 H 2.923647 4.159917 4.699391 4.202537 5.157464 35 H 4.563991 3.834165 4.110213 5.585855 4.990194 36 H 3.375111 3.006840 5.356559 4.162127 3.855518 37 H 4.556889 4.632059 4.321617 5.525403 5.585754 38 H 3.997445 2.872094 4.913254 5.045398 4.186476 39 H 3.350832 1.082975 6.587527 3.865994 2.145347 40 H 2.151576 3.865440 8.647517 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413919 4.632973 7.091031 4.060335 5.146433 43 H 7.572995 8.317826 2.212376 8.918180 9.575200 44 H 5.569293 4.710967 8.037652 6.064269 5.265055 45 H 9.262121 9.535485 2.740312 10.628003 10.875575 46 H 7.297079 6.558659 2.673345 8.561364 7.928412 47 H 11.252917 11.158229 4.654762 12.618525 12.536045 48 H 9.718150 8.765716 4.630847 10.952526 10.099853 21 22 23 24 25 21 C 0.000000 22 C 6.888202 0.000000 23 C 4.793358 8.844419 0.000000 24 C 7.843463 2.537863 9.783521 0.000000 25 C 2.091330 7.716216 5.337617 8.016013 0.000000 26 C 8.969223 3.031494 11.090750 1.400543 9.219358 27 C 7.912369 3.763488 9.721792 1.400290 7.723111 28 C 9.999753 4.411583 12.189335 2.421707 10.038454 29 C 9.060232 4.946467 10.952163 2.422040 8.678461 30 C 10.041686 5.207866 12.127882 2.794154 9.794132 31 C 11.273724 6.619058 13.399587 4.229327 10.874771 32 H 4.832755 4.221056 4.846762 5.693994 5.970478 33 H 3.238881 3.841747 6.110487 4.618026 3.884570 34 H 2.644493 4.519784 5.146226 5.958025 4.136263 35 H 6.343521 4.880731 5.735029 4.918810 6.513619 36 H 6.019831 5.791746 4.337335 6.413462 6.495758 37 H 6.910560 4.656928 5.955577 5.393441 7.551920 38 H 3.704531 5.656348 5.087187 5.589035 3.184290 39 H 4.595401 7.261751 3.369127 7.389949 4.182210 40 H 4.722679 8.516341 2.161401 9.973839 6.026999 41 H 5.583607 9.420762 2.144272 9.812075 5.308407 42 H 1.080324 6.936071 4.875492 8.214177 3.150689 43 H 7.627247 1.079887 9.814685 2.942648 8.520825 44 H 3.135597 8.553224 5.900962 8.605983 1.080413 45 H 9.184883 2.744488 11.344371 2.162215 9.659786 46 H 7.222506 4.025581 8.807564 2.146609 6.914066 47 H 10.899912 5.074697 13.184827 3.404348 11.001033 48 H 9.327580 5.884760 11.093438 3.405004 8.707880 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788845 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803777 6.149496 8.073722 7.527965 8.391104 33 H 5.758140 4.829059 6.832879 6.067716 6.966286 34 H 7.024205 6.363327 8.231526 7.673458 8.518201 35 H 6.212549 4.762709 7.163975 5.943283 7.049132 36 H 7.669847 6.423406 8.738987 7.662111 8.736770 37 H 6.492372 5.654866 7.606867 6.901488 7.786451 38 H 6.948547 5.178286 7.790319 6.254717 7.489979 39 H 8.782992 6.971432 9.664037 8.044324 9.336832 40 H 11.151132 10.207623 12.381888 11.535475 12.558972 41 H 11.193820 9.449408 12.122715 10.524683 11.819568 42 H 9.271599 8.449079 10.384301 9.654543 10.558921 43 H 2.929388 4.299312 4.257795 5.299996 5.282790 44 H 9.813095 8.162529 10.524916 8.998784 10.153718 45 H 1.084255 3.402137 2.131734 3.872937 3.385098 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872903 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797790 0.000000 33 H 8.280699 3.311172 0.000000 34 H 9.882520 2.593380 1.778221 0.000000 35 H 8.298481 3.058451 4.284247 4.731332 0.000000 36 H 10.024489 2.492504 4.744046 4.530426 1.775871 37 H 9.105348 2.474290 4.898210 4.856638 1.774414 38 H 8.657030 4.034873 2.572959 3.479161 3.481822 39 H 10.487245 4.307458 4.508507 4.617104 3.520607 40 H 13.918417 4.511655 6.141409 4.677969 6.461252 41 H 12.964925 5.797718 6.571342 6.157237 5.546266 42 H 11.839190 4.756536 3.631927 2.540549 6.742442 43 H 6.622687 5.156361 4.672063 5.294020 5.938834 44 H 11.139195 6.907508 4.774858 5.187931 7.120441 45 H 4.583612 6.828072 6.012664 7.077028 6.644724 46 H 4.597286 5.590138 4.284086 5.828346 3.961317 47 H 2.675854 8.947494 7.747392 9.089514 8.163992 48 H 2.675817 8.060187 6.518499 8.176503 6.188664 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980313 4.815871 0.000000 39 H 3.153411 4.692138 2.393194 0.000000 40 H 4.969742 6.178764 6.022910 4.948358 0.000000 41 H 4.520722 6.287311 4.733355 2.493878 4.298097 42 H 6.245876 7.042958 4.521948 5.253642 4.319427 43 H 6.830305 5.623521 6.644836 8.319567 9.356126 44 H 7.183501 8.308042 3.708115 4.556735 6.825965 45 H 7.949630 6.654923 7.500410 9.294679 11.201844 46 H 5.632119 5.100647 4.219728 5.944611 9.440872 47 H 9.706833 8.492733 8.836570 10.724859 13.291605 48 H 7.932640 7.349300 6.310159 8.009604 11.864270 41 42 43 44 45 41 H 0.000000 42 H 6.041435 0.000000 43 H 10.463964 7.607156 0.000000 44 H 5.538943 4.166622 9.360818 0.000000 45 H 11.637311 9.365368 2.295202 10.335258 0.000000 46 H 8.426313 7.828480 4.766007 7.323387 4.294959 47 H 13.175715 11.237855 4.714523 11.497762 2.454784 48 H 10.460263 10.015455 6.315922 8.904993 4.956966 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833792 0.0627145 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8987911293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8566752471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3029 1925. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003624 -0.000002275 2 9 0.000000409 -0.000002291 -0.000000402 3 9 -0.000000350 0.000002023 0.000000468 4 8 -0.000000205 0.000001712 0.000000661 5 7 0.000000273 -0.000000911 0.000003274 6 7 -0.000000093 -0.000000341 -0.000001770 7 7 -0.000000067 0.000000577 0.000004411 8 7 0.000000153 -0.000000565 0.000005851 9 7 -0.000000195 0.000001949 -0.000000627 10 6 -0.000000099 0.000000277 0.000000131 11 6 0.000000024 -0.000000443 -0.000001805 12 6 0.000000241 -0.000001316 0.000001615 13 6 -0.000000136 0.000000624 0.000000424 14 6 -0.000000269 0.000001225 -0.000003012 15 6 0.000000161 -0.000001189 -0.000001935 16 6 0.000000096 -0.000000551 -0.000000235 17 6 -0.000000408 0.000002381 0.000000605 18 6 0.000000323 -0.000001656 -0.000001787 19 6 0.000000085 -0.000000175 0.000000091 20 6 -0.000000453 0.000002936 0.000000645 21 6 0.000000474 -0.000001804 0.000004200 22 6 0.000000423 -0.000003190 -0.000002129 23 6 -0.000000335 0.000001572 0.000000419 24 6 0.000000065 -0.000000774 -0.000001577 25 6 0.000000058 0.000000563 0.000005339 26 6 0.000000284 -0.000001785 -0.000001957 27 6 -0.000000154 0.000000827 -0.000000808 28 6 0.000000284 -0.000000980 -0.000001917 29 6 -0.000000166 0.000001643 -0.000000630 30 6 -0.000000097 0.000000576 -0.000001010 31 6 -0.000000592 0.000001298 -0.000000667 32 1 0.000000182 -0.000001392 -0.000002219 33 1 0.000000259 -0.000001506 0.000001612 34 1 0.000000528 -0.000002581 0.000001081 35 1 -0.000000441 0.000002186 -0.000002770 36 1 -0.000000356 0.000001767 -0.000003060 37 1 -0.000000218 0.000000709 -0.000004464 38 1 -0.000000266 0.000001756 0.000001939 39 1 -0.000000632 0.000003418 0.000000806 40 1 0.000000190 -0.000001174 -0.000000193 41 1 -0.000000720 0.000004258 0.000000946 42 1 0.000000625 -0.000002905 0.000003747 43 1 0.000000701 -0.000004418 -0.000002327 44 1 -0.000000155 0.000001681 0.000006617 45 1 0.000000487 -0.000003055 -0.000002666 46 1 -0.000000319 0.000001630 -0.000000491 47 1 0.000000234 -0.000001827 -0.000002169 48 1 -0.000000519 0.000002865 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000057 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.46D-11 DEPred=-1.64D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.60695770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 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-0.00001 -0.00001 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00001 -0.00001 0.02399 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.629789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700921 2.596244 2 9 0 -3.549669 -1.000722 1.766279 3 9 0 -6.991796 -0.957080 -1.399271 4 8 0 -0.814826 0.236761 -1.265402 5 7 0 -2.119563 2.019197 0.700757 6 7 0 1.555873 -1.052527 0.249820 7 7 0 -1.849171 2.725828 -0.421494 8 7 0 -3.659145 3.572187 0.623338 9 7 0 8.633495 0.989706 -1.670658 10 6 0 -1.514223 -0.222250 -0.134412 11 6 0 -0.878663 -1.580660 0.289015 12 6 0 -1.367545 0.817614 1.004259 13 6 0 -2.998776 -0.433039 -0.467699 14 6 0 -0.819007 -2.561795 -0.886260 15 6 0 0.489604 -1.408129 0.897897 16 6 0 -3.943029 -0.806582 0.487189 17 6 0 -3.470922 -0.247100 -1.766972 18 6 0 2.659170 -0.984108 1.074750 19 6 0 -5.286095 -0.988981 0.207909 20 6 0 -4.810055 -0.419461 -2.100326 21 6 0 -3.204217 2.529805 1.300465 22 6 0 2.417778 -1.300113 2.383185 23 6 0 -5.695333 -0.787501 -1.100841 24 6 0 3.954249 -0.573955 0.498323 25 6 0 -2.799522 3.644630 -0.422048 26 6 0 5.152424 -0.726688 1.207245 27 6 0 3.990766 -0.016988 -0.785915 28 6 0 6.357906 -0.324149 0.655484 29 6 0 5.190839 0.387054 -1.349267 30 6 0 6.380024 0.235829 -0.627362 31 6 0 7.626259 0.652468 -1.204451 32 1 0 -1.530058 -1.997427 1.061949 33 1 0 -0.313446 1.081789 1.108036 34 1 0 -1.735756 0.429454 1.952762 35 1 0 -0.160525 -2.178919 -1.666706 36 1 0 -1.815215 -2.714702 -1.308023 37 1 0 -0.436368 -3.526949 -0.546317 38 1 0 -1.012987 1.183507 -1.365909 39 1 0 -2.758185 0.034099 -2.532327 40 1 0 -5.982965 -1.275826 0.984935 41 1 0 -5.163935 -0.272684 -3.113423 42 1 0 -3.613637 2.120723 2.212676 43 1 0 3.102712 -1.306930 3.218035 44 1 0 -2.867064 4.390566 -1.200707 45 1 0 5.152890 -1.174280 2.194803 46 1 0 3.064520 0.097319 -1.336262 47 1 0 7.280874 -0.447203 1.210425 48 1 0 5.210528 0.819948 -2.342954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599747 4.266360 6.292705 0.000000 5 N 5.073809 3.507200 6.083338 2.957228 0.000000 6 N 2.560109 5.326245 8.705817 3.094895 4.811202 7 N 5.960562 4.643837 6.400504 2.824448 1.353472 8 N 7.159385 4.714849 5.975932 4.773107 2.188169 9 N 9.347972 12.814204 15.748440 9.486935 11.059463 10 C 3.851031 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372563 2.392344 3.829927 12 C 3.663099 2.940865 6.368571 2.407124 1.449637 13 C 5.014890 2.369896 4.133600 2.419629 2.855130 14 C 3.920830 4.114538 6.398563 2.824126 5.019518 15 C 1.745011 4.151601 7.839118 3.014476 4.311981 16 C 5.234337 1.352219 3.588365 3.734407 3.369817 17 C 6.251448 3.613587 3.610516 2.746005 3.612749 18 C 2.534319 6.247253 9.963065 4.362967 5.656501 19 C 6.542721 2.333202 2.343813 4.864703 4.395333 20 C 7.400212 4.108172 2.353828 4.133955 4.586051 21 C 5.943059 3.577841 5.813148 4.189382 1.340465 22 C 1.715535 6.006715 10.147154 5.111154 5.868207 23 C 7.497853 3.587439 1.341132 4.989543 4.889728 24 C 3.981576 7.622246 11.115914 5.148986 6.607315 25 C 7.097838 5.189489 6.301259 4.032845 2.089274 26 C 4.705541 8.724335 12.422925 6.530718 7.789622 27 C 4.968966 8.021196 11.039776 4.836115 6.610020 28 C 6.079533 9.992580 13.521729 7.446644 8.795499 29 C 6.287214 9.382379 12.256663 6.008130 7.765853 30 C 6.759385 10.288701 13.447098 7.223085 8.785629 31 C 8.190407 11.681594 14.707689 8.451534 10.023912 32 H 2.775221 2.359730 6.080338 3.304500 4.075689 33 H 3.334337 3.904264 7.419160 2.568786 2.075252 34 H 3.346381 2.317425 6.386279 3.352882 2.059638 35 H 4.388033 4.965867 6.944831 2.534693 5.202586 36 H 4.787507 3.923950 5.467591 3.116686 5.151468 37 H 3.827463 4.628451 7.092629 3.850432 5.928581 38 H 5.212876 4.584345 6.350542 0.972470 2.488774 39 H 6.458637 4.491694 4.493296 2.328694 3.847243 40 H 6.949118 2.570430 2.608405 5.836232 5.085647 41 H 8.353040 5.191087 2.597651 4.752838 5.391557 42 H 5.823264 3.153853 5.825032 4.845584 2.128018 43 H 2.452409 6.815829 11.105899 6.150715 6.683709 44 H 8.043831 6.191523 6.756490 4.633569 3.130130 45 H 4.439175 8.714832 12.667200 7.041143 8.082020 46 H 4.898316 7.387757 10.111638 3.882498 5.892180 47 H 6.780116 10.858914 14.518250 8.493402 9.731963 48 H 7.108273 9.845897 12.367097 6.148668 8.026993 6 7 8 9 10 6 N 0.000000 7 N 5.130395 0.000000 8 N 6.980251 2.254773 0.000000 9 N 7.612600 10.698637 12.768737 0.000000 10 C 3.203511 2.980901 4.424096 10.334654 0.000000 11 C 2.491471 4.471303 5.864698 10.046305 1.558366 12 C 3.551475 2.430230 3.603361 10.354013 1.549000 13 C 4.652250 3.361870 4.203366 11.780537 1.536038 14 C 3.034572 5.407051 6.926110 10.128092 2.553835 15 C 1.297454 4.929530 6.487761 8.869614 2.547016 16 C 5.509515 4.205694 4.390073 12.886113 2.574283 17 C 5.475841 3.643993 4.509541 12.167822 2.548439 18 C 1.379296 6.027231 7.802865 6.864821 4.411316 19 C 6.842391 5.099842 4.860431 14.184470 3.864205 20 C 6.815350 4.634452 4.967513 13.524031 3.842684 21 C 6.049415 2.199936 1.323639 12.301664 3.533944 22 C 2.314179 6.502406 7.985322 7.766083 4.791734 23 C 7.380685 5.253375 5.111333 14.449861 4.328415 24 C 2.458250 6.739015 8.670057 5.389328 5.516179 25 C 6.440820 1.321879 1.355371 11.803455 4.085032 26 C 3.736042 7.974647 9.821660 4.831790 6.818994 27 C 2.841442 6.462253 8.566756 4.832302 5.547205 28 C 4.873871 8.821472 10.748199 3.509339 7.912315 29 C 4.224033 7.476120 9.610331 3.509753 6.841416 30 C 5.069689 8.600124 10.652720 2.595174 7.922876 31 C 6.470819 9.731168 11.799403 1.160002 9.244378 32 H 3.327966 4.961005 5.978795 10.940197 2.140744 33 H 2.964151 2.720438 4.198895 9.368958 2.164731 34 H 3.991378 3.305040 3.917086 10.998383 2.197746 35 H 2.808532 5.334663 7.110546 9.347459 2.830014 36 H 4.068652 5.512390 6.830461 11.091875 2.771331 37 H 3.275000 6.411616 7.883661 10.194446 3.500353 38 H 3.769545 1.992455 4.082284 9.653241 1.934935 39 H 5.247113 3.539396 4.825765 11.464120 2.713513 40 H 7.577885 5.922797 5.388332 15.027499 4.725740 41 H 7.554825 5.217778 5.568734 13.929978 4.711417 42 H 6.375433 3.227746 2.152861 12.897741 3.925033 43 H 3.356744 7.350541 8.732751 7.730680 5.807884 44 H 7.161959 2.101102 2.150413 12.002065 4.923945 45 H 4.091004 8.431176 10.131654 5.633758 7.126149 46 H 2.472614 5.647143 7.818082 5.649926 4.744624 47 H 5.836507 9.802500 11.669798 3.492124 8.900164 48 H 4.856454 7.560671 9.749093 3.492492 7.154447 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528183 0.000000 14 C 1.532141 3.910928 3.075417 0.000000 15 C 1.507534 2.900731 3.870975 2.495321 0.000000 16 C 3.166830 3.088445 1.393900 3.837531 4.492079 17 C 3.567250 3.638342 1.394849 3.628515 4.912767 18 C 3.672808 4.411984 5.890262 4.293295 2.217677 19 C 4.447709 4.387823 2.448947 4.860640 5.831849 20 C 4.744805 4.797883 2.438521 4.689564 6.168727 21 C 4.829820 2.528380 3.456452 6.032859 5.414213 22 C 3.915454 4.551359 6.182105 4.770524 2.436309 23 C 5.075540 5.073223 2.792477 5.193526 6.529439 24 C 4.941083 5.523941 7.021226 5.352808 3.585983 25 C 5.612394 3.475188 4.082790 6.531282 6.171789 26 C 6.160067 6.703436 8.326688 6.588503 4.722494 27 C 5.226077 5.710759 7.009141 5.442429 4.126577 28 C 7.353982 7.817151 9.424484 7.674120 5.972500 29 C 6.587467 6.981179 8.277652 6.710316 5.511265 30 C 7.538429 7.938859 9.403976 7.727858 6.302862 31 C 8.919136 9.262514 10.705723 9.041861 7.719960 32 H 1.093361 2.820317 2.635197 2.149331 2.110265 33 H 2.842341 1.091642 3.462463 4.184318 2.624641 34 H 2.746492 1.088993 2.863171 4.224695 3.072730 35 H 2.167598 4.191678 3.541382 1.090545 2.755717 36 H 2.171107 4.245504 2.704246 1.092562 3.447521 37 H 2.163664 4.706017 4.018009 1.092473 2.726275 38 H 3.224506 2.424311 2.713551 3.780870 3.754887 39 H 3.754999 3.880105 2.130443 3.634366 4.939088 40 H 5.160536 5.068034 3.424298 5.641059 6.474506 41 H 5.625917 5.705842 3.422496 5.392465 7.024416 42 H 4.988065 2.864140 3.752888 6.272108 5.569382 43 H 4.950296 5.421963 7.181677 5.813761 3.495943 44 H 6.467500 4.458298 4.880760 7.254567 7.021127 45 H 6.338518 6.921063 8.607440 6.861611 4.845915 46 H 4.583212 5.063601 6.148109 4.728126 3.726666 47 H 8.289256 8.742849 10.415734 8.629928 6.866033 48 H 7.054674 7.380710 8.513474 7.064945 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630669 6.796808 0.000000 19 C 1.383869 2.783054 7.992414 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512654 4.146264 6.839433 4.231991 4.779358 22 C 6.655692 7.280757 1.367527 8.011135 8.550964 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900711 7.769914 1.475711 9.254217 9.142749 25 C 4.684827 4.171949 7.311836 5.296247 4.834842 26 C 9.124260 9.134444 2.510006 10.489525 10.501685 27 C 8.073992 7.529423 2.484057 9.380437 8.907531 28 C 10.313599 10.123245 3.780473 11.671550 11.503344 29 C 9.392810 8.694983 3.763681 10.681030 10.061433 30 C 10.435241 9.928397 4.269682 11.759939 11.305613 31 C 11.782992 11.147784 5.704832 13.092669 12.514532 32 H 2.751525 3.851414 4.310060 3.981728 4.821653 33 H 4.138269 4.472279 3.620150 5.461278 5.724232 34 H 2.923652 4.159921 4.699408 4.202544 5.157470 35 H 4.563980 3.834151 4.110212 5.585840 4.990176 36 H 3.375100 3.006836 5.356555 4.162111 3.855508 37 H 4.556885 4.632054 4.321604 5.525395 5.585746 38 H 3.997445 2.872095 4.913259 5.045399 4.186478 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647524 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413930 4.632985 7.091048 4.060353 5.146449 43 H 7.573000 8.317824 2.212377 8.918186 9.575200 44 H 5.569294 4.710971 8.037667 6.064275 5.265063 45 H 9.262122 9.535484 2.740314 10.628005 10.875576 46 H 7.297106 6.558669 2.673345 8.561383 7.928416 47 H 11.252920 11.158228 4.654763 12.618528 12.536044 48 H 9.718174 8.765725 4.630847 10.952544 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888207 0.000000 23 C 4.793375 8.844421 0.000000 24 C 7.843494 2.537864 9.783525 0.000000 25 C 2.091331 7.716219 5.337627 8.016044 0.000000 26 C 8.969219 3.031491 11.090752 1.400543 9.219352 27 C 7.912454 3.763495 9.721799 1.400290 7.723203 28 C 9.999763 4.411583 12.189337 2.421708 10.038465 29 C 9.060322 4.946473 10.952170 2.422041 8.678561 30 C 10.041739 5.207869 12.127886 2.794155 9.794189 31 C 11.273785 6.619061 13.399591 4.229327 10.874838 32 H 4.832756 4.221057 4.846761 5.693994 5.970477 33 H 3.238880 3.841750 6.110490 4.618058 3.884570 34 H 2.644494 4.519791 5.146233 5.958051 4.136264 35 H 6.343521 4.880734 5.735011 4.918803 6.513618 36 H 6.019833 5.791744 4.337320 6.413454 6.495761 37 H 6.910562 4.656923 5.955567 5.393419 7.551920 38 H 3.704533 5.656344 5.087189 5.589049 3.184291 39 H 4.595410 7.261747 3.369127 7.389949 4.182215 40 H 4.722693 8.516348 2.161401 9.973848 6.027006 41 H 5.583623 9.420758 2.144272 9.812072 5.308418 42 H 1.080324 6.936077 4.875512 8.214207 3.150689 43 H 7.627252 1.079887 9.814688 2.942652 8.520828 44 H 3.135597 8.553226 5.900971 8.606014 1.080414 45 H 9.184843 2.744478 11.344374 2.162215 9.659745 46 H 7.222630 4.025590 8.807574 2.146609 6.914202 47 H 10.899900 5.074694 13.184828 3.404348 11.001021 48 H 9.327704 5.884768 11.093446 3.405004 8.708020 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803782 6.149491 8.073726 7.527959 8.391103 33 H 5.758138 4.829141 6.832891 6.067796 6.966333 34 H 7.024206 6.363388 8.231537 7.673520 8.518240 35 H 6.212567 4.762663 7.163985 5.943238 7.049115 36 H 7.669860 6.423369 8.738993 7.662074 8.736754 37 H 6.492383 5.654799 7.606867 6.901421 7.786416 38 H 6.948544 5.178333 7.790323 6.254764 7.490004 39 H 8.782991 6.971435 9.664037 8.044327 9.336833 40 H 11.151137 10.207639 12.381895 11.535492 12.558985 41 H 11.193817 9.449404 12.122712 10.524678 11.819563 42 H 9.271594 8.449159 10.384311 9.654628 10.558972 43 H 2.929381 4.299326 4.257794 5.300010 5.282798 44 H 9.813088 8.162623 10.524926 8.998888 10.153778 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280750 3.311169 0.000000 34 H 9.882563 2.593378 1.778220 0.000000 35 H 8.298460 3.058451 4.284251 4.731333 0.000000 36 H 10.024469 2.492501 4.744048 4.530424 1.775870 37 H 9.105307 2.474291 4.898210 4.856637 1.774414 38 H 8.657058 4.034873 2.572958 3.479162 3.481822 39 H 10.487245 4.307460 4.508509 4.617108 3.520595 40 H 13.918430 4.511654 6.141413 4.677975 6.461238 41 H 12.964920 5.797718 6.571344 6.157242 5.546246 42 H 11.839248 4.756536 3.631924 2.540548 6.742442 43 H 6.622695 5.156360 4.672067 5.294027 5.938836 44 H 11.139265 6.907507 4.774858 5.187932 7.120439 45 H 4.583610 6.828084 6.012632 7.077005 6.644767 46 H 4.597285 5.590127 4.284207 5.828434 3.961233 47 H 2.675854 8.947500 7.747386 9.089510 8.164015 48 H 2.675816 8.060178 6.518603 8.176583 6.188597 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815872 0.000000 39 H 3.153414 4.692135 2.393196 0.000000 40 H 4.969724 6.178756 6.022912 4.948357 0.000000 41 H 4.520713 6.287302 4.733357 2.493877 4.298097 42 H 6.245877 7.042960 4.521949 5.253651 4.319446 43 H 6.830302 5.623515 6.644833 8.319564 9.356133 44 H 7.183504 8.308042 3.708116 4.556739 6.825970 45 H 7.949665 6.654968 7.500392 9.294679 11.201847 46 H 5.632057 5.100544 4.219804 5.944616 9.440893 47 H 9.706851 8.492750 8.836563 10.724857 13.291609 48 H 7.932584 7.349208 6.310225 8.009608 11.864291 41 42 43 44 45 41 H 0.000000 42 H 6.041452 0.000000 43 H 10.463961 7.607161 0.000000 44 H 5.538953 4.166622 9.360821 0.000000 45 H 11.637312 9.365328 2.295176 10.335215 0.000000 46 H 8.426309 7.828595 4.766025 7.323526 4.294959 47 H 13.175712 11.237843 4.714516 11.497748 2.454782 48 H 10.460256 10.015571 6.315939 8.905141 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833790 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973055747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551897410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000003309 -0.000002443 2 9 0.000000356 -0.000002275 -0.000000384 3 9 -0.000000354 0.000002028 0.000000475 4 8 -0.000000399 0.000001636 0.000000587 5 7 0.000000140 -0.000000821 0.000003374 6 7 0.000000167 -0.000000486 -0.000001470 7 7 0.000000016 0.000000478 0.000003946 8 7 0.000000245 -0.000001013 0.000005578 9 7 -0.000000533 0.000001941 -0.000000526 10 6 0.000000016 0.000000043 0.000000260 11 6 0.000000040 -0.000000293 -0.000001706 12 6 0.000000248 -0.000001277 0.000001380 13 6 -0.000000153 0.000000726 -0.000000070 14 6 -0.000000266 0.000001059 -0.000003244 15 6 0.000000200 -0.000001406 -0.000001757 16 6 0.000000126 -0.000000572 0.000000154 17 6 -0.000000341 0.000002470 0.000000726 18 6 0.000000064 -0.000001389 -0.000001844 19 6 0.000000048 -0.000000147 0.000000040 20 6 -0.000000540 0.000002864 0.000000707 21 6 0.000000441 -0.000001634 0.000004223 22 6 0.000000663 -0.000003418 -0.000002178 23 6 -0.000000215 0.000001636 0.000000337 24 6 0.000000188 -0.000000840 -0.000001544 25 6 0.000000068 0.000000730 0.000005975 26 6 0.000000344 -0.000001747 -0.000002135 27 6 -0.000000178 0.000001004 -0.000000984 28 6 -0.000000046 -0.000001169 -0.000001660 29 6 -0.000000374 0.000001505 -0.000000466 30 6 -0.000000152 0.000000696 -0.000001166 31 6 0.000000049 0.000001358 -0.000000867 32 1 0.000000255 -0.000001393 -0.000002149 33 1 0.000000331 -0.000001510 0.000001658 34 1 0.000000426 -0.000002577 0.000001086 35 1 -0.000000446 0.000002185 -0.000002701 36 1 -0.000000391 0.000001752 -0.000003085 37 1 -0.000000232 0.000000698 -0.000004486 38 1 -0.000000287 0.000001889 0.000001903 39 1 -0.000000507 0.000003418 0.000000809 40 1 0.000000200 -0.000001182 -0.000000178 41 1 -0.000000746 0.000004262 0.000000962 42 1 0.000000533 -0.000002797 0.000003825 43 1 0.000000758 -0.000004386 -0.000002361 44 1 -0.000000139 0.000001617 0.000006637 45 1 0.000000473 -0.000003135 -0.000002589 46 1 -0.000000279 0.000001654 -0.000000439 47 1 0.000000313 -0.000001856 -0.000002161 48 1 -0.000000516 0.000002982 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000056 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 2.27D-12 DEPred=-3.63D-11 R=-6.26D-02 Trust test=-6.26D-02 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.87152801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 0.00000 -0.00000 -0.00000 1.96075 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13886 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 0.00000 0.00000 1.35556 D8 3.03746 0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02788 -0.00000 0.00000 -0.00000 -0.00000 -1.02789 D11 1.05852 0.00000 0.00000 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-0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.468450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700914 2.596248 2 9 0 -3.549667 -1.000725 1.766280 3 9 0 -6.991799 -0.957062 -1.399264 4 8 0 -0.814824 0.236749 -1.265406 5 7 0 -2.119556 2.019193 0.700751 6 7 0 1.555873 -1.052536 0.249820 7 7 0 -1.849161 2.725822 -0.421501 8 7 0 -3.659139 3.572181 0.623325 9 7 0 8.633488 0.989725 -1.670654 10 6 0 -1.514221 -0.222258 -0.134413 11 6 0 -0.878663 -1.580668 0.289017 12 6 0 -1.367540 0.817608 1.004255 13 6 0 -2.998775 -0.433043 -0.467700 14 6 0 -0.819010 -2.561807 -0.886256 15 6 0 0.489603 -1.408136 0.897899 16 6 0 -3.943028 -0.806582 0.487191 17 6 0 -3.470922 -0.247099 -1.766970 18 6 0 2.659169 -0.984109 1.074751 19 6 0 -5.286095 -0.988973 0.207912 20 6 0 -4.810056 -0.419453 -2.100323 21 6 0 -3.204212 2.529801 1.300456 22 6 0 2.417777 -1.300107 2.383187 23 6 0 -5.695334 -0.787489 -1.100837 24 6 0 3.954247 -0.573954 0.498323 25 6 0 -2.799511 3.644625 -0.422056 26 6 0 5.152423 -0.726700 1.207239 27 6 0 3.990760 -0.016971 -0.785908 28 6 0 6.357905 -0.324158 0.655479 29 6 0 5.190832 0.387075 -1.349260 30 6 0 6.380019 0.235838 -0.627360 31 6 0 7.626254 0.652481 -1.204448 32 1 0 -1.530059 -1.997431 1.061953 33 1 0 -0.313441 1.081781 1.108033 34 1 0 -1.735753 0.429451 1.952758 35 1 0 -0.160522 -2.178937 -1.666700 36 1 0 -1.815217 -2.714708 -1.308021 37 1 0 -0.436379 -3.526963 -0.546308 38 1 0 -1.012983 1.183495 -1.365914 39 1 0 -2.758185 0.034097 -2.532326 40 1 0 -5.982966 -1.275817 0.984939 41 1 0 -5.163938 -0.272672 -3.113418 42 1 0 -3.613634 2.120722 2.212666 43 1 0 3.102710 -1.306915 3.218037 44 1 0 -2.867051 4.390560 -1.200717 45 1 0 5.152892 -1.174307 2.194790 46 1 0 3.064512 0.097346 -1.336250 47 1 0 7.280874 -0.447222 1.210415 48 1 0 5.210519 0.819982 -2.342940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599744 4.266360 6.292703 0.000000 5 N 5.073799 3.507203 6.083330 2.957229 0.000000 6 N 2.560109 5.326243 8.705819 3.094894 4.811199 7 N 5.960552 4.643841 6.400498 2.824449 1.353472 8 N 7.159375 4.714849 5.975913 4.773106 2.188169 9 N 9.347971 12.814198 15.748436 9.486928 11.059445 10 C 3.851027 2.891658 5.669537 1.406765 2.467394 11 C 2.834447 3.106912 6.372566 2.392344 3.829927 12 C 3.663090 2.940867 6.368567 2.407125 1.449637 13 C 5.014888 2.369897 4.133600 2.419628 2.855130 14 C 3.920833 4.114537 6.398571 2.824126 5.019519 15 C 1.745011 4.151599 7.839120 3.014476 4.311979 16 C 5.234334 1.352219 3.588364 3.734406 3.369816 17 C 6.251446 3.613587 3.610516 2.746003 3.612744 18 C 2.534318 6.247250 9.963064 4.362964 5.656492 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400212 4.108172 2.353828 4.133953 4.586044 21 C 5.943049 3.577841 5.813133 4.189380 1.340465 22 C 1.715536 6.006712 10.147154 5.111151 5.868196 23 C 7.497853 3.587439 1.341132 4.989541 4.889721 24 C 3.981576 7.622242 11.115913 5.148982 6.607304 25 C 7.097828 5.189492 6.301248 4.032845 2.089274 26 C 4.705542 8.724333 12.422924 6.530716 7.789617 27 C 4.968965 8.021189 11.039773 4.836108 6.609998 28 C 6.079533 9.992577 13.521728 7.446641 8.795492 29 C 6.287213 9.382372 12.256660 6.008123 7.765831 30 C 6.759384 10.288696 13.447095 7.223080 8.785614 31 C 8.190407 11.681589 14.707686 8.451529 10.023896 32 H 2.775221 2.359728 6.080342 3.304500 4.075689 33 H 3.334325 3.904265 7.419157 2.568788 2.075252 34 H 3.346373 2.317426 6.386273 3.352882 2.059637 35 H 4.388033 4.965868 6.944843 2.534697 5.202589 36 H 4.787512 3.923950 5.467599 3.116681 5.151466 37 H 3.827472 4.628445 7.092634 3.850435 5.928582 38 H 5.212870 4.584346 6.350538 0.972470 2.488775 39 H 6.458635 4.491694 4.493297 2.328691 3.847238 40 H 6.949117 2.570431 2.608404 5.836231 5.085645 41 H 8.353041 5.191088 2.597650 4.752836 5.391549 42 H 5.823255 3.153852 5.825014 4.845583 2.128019 43 H 2.452410 6.815825 11.105899 6.150711 6.683696 44 H 8.043820 6.191526 6.756480 4.633570 3.130130 45 H 4.439175 8.714831 12.667199 7.041141 8.082022 46 H 4.898314 7.387748 10.111634 3.882487 5.892150 47 H 6.780117 10.858912 14.518249 8.493400 9.731960 48 H 7.108272 9.845889 12.367093 6.148659 8.026965 6 7 8 9 10 6 N 0.000000 7 N 5.130392 0.000000 8 N 6.980248 2.254773 0.000000 9 N 7.612601 10.698615 12.768715 0.000000 10 C 3.203509 2.980903 4.424094 10.334647 0.000000 11 C 2.491471 4.471304 5.864696 10.046306 1.558366 12 C 3.551472 2.430230 3.603360 10.354000 1.549000 13 C 4.652249 3.361871 4.203360 11.780531 1.536038 14 C 3.034573 5.407054 6.926108 10.128099 2.553835 15 C 1.297455 4.929528 6.487758 8.869615 2.547015 16 C 5.509514 4.205696 4.390067 12.886108 2.574282 17 C 5.475841 3.643989 4.509528 12.167817 2.548439 18 C 1.379295 6.027221 7.802857 6.864821 4.411312 19 C 6.842391 5.099841 4.860420 14.184465 3.864204 20 C 6.815352 4.634447 4.967495 13.524026 3.842684 21 C 6.049412 2.199937 1.323639 12.301645 3.533942 22 C 2.314179 6.502395 7.985312 7.766082 4.791730 23 C 7.380686 5.253371 5.111316 14.449856 4.328414 24 C 2.458250 6.739001 8.670046 5.389328 5.516175 25 C 6.440816 1.321879 1.355371 11.803430 4.085033 26 C 3.736040 7.974640 9.821658 4.831790 6.818991 27 C 2.841444 6.462228 8.566732 4.832301 5.547198 28 C 4.873870 8.821462 10.748193 3.509340 7.912311 29 C 4.224034 7.476094 9.610306 3.509752 6.841409 30 C 5.069689 8.600105 10.652704 2.595174 7.922870 31 C 6.470819 9.731148 11.799385 1.160001 9.244372 32 H 3.327966 4.961006 5.978792 10.940198 2.140743 33 H 2.964148 2.720438 4.198896 9.368944 2.164731 34 H 3.991376 3.305039 3.917085 10.998372 2.197745 35 H 2.808530 5.334669 7.110548 9.347462 2.830017 36 H 4.068652 5.512390 6.830455 11.091878 2.771328 37 H 3.275007 6.411618 7.883658 10.194464 3.500354 38 H 3.769543 1.992457 4.082283 9.653228 1.934936 39 H 5.247113 3.539391 4.825753 11.464114 2.713512 40 H 7.577885 5.922797 5.388322 15.027494 4.725740 41 H 7.554827 5.217771 5.568713 13.929974 4.711417 42 H 6.375432 3.227746 2.152861 12.897726 3.925031 43 H 3.356744 7.350527 8.732738 7.730677 5.807879 44 H 7.161956 2.101102 2.150413 12.002038 4.923946 45 H 4.091000 8.431176 10.131660 5.633759 7.126147 46 H 2.472618 5.647109 7.818050 5.649925 4.744613 47 H 5.836505 9.802495 11.669797 3.492125 8.900161 48 H 4.856457 7.560638 9.749060 3.492491 7.154438 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532142 3.910929 3.075419 0.000000 15 C 1.507534 2.900729 3.870975 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837533 4.492078 17 C 3.567253 3.638338 1.394849 3.628522 4.912769 18 C 3.672808 4.411977 5.890259 4.293298 2.217677 19 C 4.447711 4.387821 2.448947 4.860644 5.831849 20 C 4.744809 4.797879 2.438521 4.689573 6.168729 21 C 4.829818 2.528380 3.456446 6.032857 5.414210 22 C 3.915454 4.551351 6.182102 4.770528 2.436309 23 C 5.075544 5.073219 2.792477 5.193533 6.529441 24 C 4.941083 5.523932 7.021223 5.352812 3.585983 25 C 5.612395 3.475188 4.082789 6.531284 6.171787 26 C 6.160065 6.703433 8.326685 6.588501 4.722493 27 C 5.226079 5.710743 7.009135 5.442440 4.126578 28 C 7.353980 7.817146 9.424481 7.674120 5.972498 29 C 6.587468 6.981163 8.277646 6.710327 5.511267 30 C 7.538429 7.938848 9.403972 7.727863 6.302862 31 C 8.919137 9.262503 10.705718 9.041868 7.719960 32 H 1.093361 2.820317 2.635199 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184318 2.624638 34 H 2.746492 1.088993 2.863169 4.224694 3.072729 35 H 2.167598 4.191679 3.541388 1.090545 2.755715 36 H 2.171108 4.245502 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726280 38 H 3.224506 2.424311 2.713551 3.780871 3.754886 39 H 3.755002 3.880101 2.130443 3.634373 4.939090 40 H 5.160537 5.068033 3.424298 5.641062 6.474506 41 H 5.625922 5.705837 3.422496 5.392475 7.024420 42 H 4.988064 2.864140 3.752882 6.272106 5.569381 43 H 4.950297 5.421953 7.181674 5.813766 3.495943 44 H 6.467501 4.458298 4.880760 7.254569 7.021125 45 H 6.338514 6.921064 8.607438 6.861604 4.845912 46 H 4.583215 5.063579 6.148101 4.728143 3.726668 47 H 8.289254 8.742847 10.415731 8.629926 6.866031 48 H 7.054677 7.380690 8.513467 7.064960 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796806 0.000000 19 C 1.383869 2.783054 7.992412 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512648 4.146252 6.839425 4.231981 4.779344 22 C 6.655690 7.280756 1.367527 8.011134 8.550964 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900708 7.769911 1.475711 9.254215 9.142748 25 C 4.684827 4.171942 7.311826 5.296243 4.834832 26 C 9.124258 9.134441 2.510006 10.489523 10.501684 27 C 8.073987 7.529419 2.484058 9.380432 8.907528 28 C 10.313596 10.123242 3.780472 11.671547 11.503342 29 C 9.392804 8.694979 3.763681 10.681025 10.061429 30 C 10.435237 9.928393 4.269682 11.759935 11.305610 31 C 11.782987 11.147779 5.704832 13.092665 12.514529 32 H 2.751526 3.851418 4.310059 3.981731 4.821658 33 H 4.138268 4.472276 3.620140 5.461276 5.724229 34 H 2.923650 4.159917 4.699403 4.202540 5.157465 35 H 4.563985 3.834163 4.110210 5.585847 4.990189 36 H 3.375101 3.006840 5.356557 4.162116 3.855516 37 H 4.556883 4.632059 4.321614 5.525395 5.585753 38 H 3.997445 2.872092 4.913253 5.045398 4.186474 39 H 3.350832 1.082975 6.587523 3.865994 2.145347 40 H 2.151576 3.865440 8.647523 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413923 4.632974 7.091042 4.060341 5.146434 43 H 7.572997 8.317822 2.212377 8.918184 9.575198 44 H 5.569295 4.710965 8.037657 6.064272 5.265053 45 H 9.262120 9.535482 2.740313 10.628004 10.875575 46 H 7.297098 6.558664 2.673345 8.561377 7.928412 47 H 11.252918 11.158226 4.654763 12.618527 12.536042 48 H 9.718167 8.765719 4.630847 10.952538 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888197 0.000000 23 C 4.793361 8.844420 0.000000 24 C 7.843484 2.537864 9.783523 0.000000 25 C 2.091330 7.716208 5.337619 8.016031 0.000000 26 C 8.969217 3.031492 11.090751 1.400543 9.219347 27 C 7.912433 3.763493 9.721795 1.400290 7.723177 28 C 9.999758 4.411583 12.189335 2.421708 10.038455 29 C 9.060300 4.946471 10.952166 2.422041 8.678533 30 C 10.041725 5.207868 12.127883 2.794154 9.794170 31 C 11.273769 6.619060 13.399588 4.229327 10.874817 32 H 4.832753 4.221057 4.846766 5.693994 5.970476 33 H 3.238881 3.841739 6.110487 4.618047 3.884571 34 H 2.644493 4.519784 5.146228 5.958045 4.136263 35 H 6.343523 4.880733 5.735022 4.918802 6.513623 36 H 6.019828 5.791748 4.337327 6.413456 6.495759 37 H 6.910559 4.656934 5.955571 5.393432 7.551921 38 H 3.704532 5.656337 5.087186 5.589041 3.184292 39 H 4.595399 7.261745 3.369127 7.389945 4.182207 40 H 4.722684 8.516347 2.161401 9.973846 6.027003 41 H 5.583607 9.420759 2.144272 9.812071 5.308405 42 H 1.080324 6.936069 4.875497 8.214199 3.150689 43 H 7.627240 1.079887 9.814686 2.942651 8.520813 44 H 3.135597 8.553214 5.900963 8.606000 1.080414 45 H 9.184848 2.744481 11.344373 2.162215 9.659747 46 H 7.222601 4.025588 8.807569 2.146609 6.914168 47 H 10.899900 5.074695 13.184827 3.404348 11.001016 48 H 9.327675 5.884766 11.093441 3.405004 8.707985 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149492 8.073725 7.527961 8.391103 33 H 5.758135 4.829121 6.832885 6.067777 6.966320 34 H 7.024205 6.363375 8.231534 7.673506 8.518231 35 H 6.212560 4.762671 7.163980 5.943247 7.049117 36 H 7.669858 6.423376 8.738992 7.662081 8.736757 37 H 6.492388 5.654822 7.606874 6.901444 7.786432 38 H 6.948539 5.178317 7.790316 6.254749 7.489993 39 H 8.782988 6.971430 9.664033 8.044322 9.336828 40 H 11.151136 10.207634 12.381893 11.535487 12.558981 41 H 11.193817 9.449402 12.122710 10.524676 11.819561 42 H 9.271594 8.449141 10.384308 9.654609 10.558960 43 H 2.929383 4.299322 4.257794 5.300005 5.282795 44 H 9.813082 8.162596 10.524915 8.998858 10.153756 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280737 3.311167 0.000000 34 H 9.882553 2.593376 1.778220 0.000000 35 H 8.298463 3.058451 4.284251 4.731334 0.000000 36 H 10.024473 2.492505 4.744046 4.530423 1.775871 37 H 9.105325 2.474289 4.898211 4.856636 1.774414 38 H 8.657046 4.034873 2.572959 3.479162 3.481826 39 H 10.487241 4.307463 4.508506 4.617104 3.520608 40 H 13.918427 4.511656 6.141411 4.677973 6.461244 41 H 12.964917 5.797724 6.571341 6.157237 5.546261 42 H 11.839234 4.756533 3.631926 2.540548 6.742443 43 H 6.622692 5.156361 4.672053 5.294018 5.938836 44 H 11.139241 6.907507 4.774858 5.187931 7.120445 45 H 4.583611 6.828080 6.012634 7.077008 6.644754 46 H 4.597285 5.590130 4.284180 5.828415 3.961251 47 H 2.675854 8.947498 7.747383 9.089510 8.164007 48 H 2.675816 8.060180 6.518580 8.176566 6.188611 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980316 4.815874 0.000000 39 H 3.153417 4.692142 2.393190 0.000000 40 H 4.969729 6.178754 6.022911 4.948357 0.000000 41 H 4.520722 6.287311 4.733352 2.493878 4.298097 42 H 6.245872 7.042956 4.521949 5.253641 4.319435 43 H 6.830307 5.623528 6.644824 8.319560 9.356132 44 H 7.183502 8.308044 3.708116 4.556732 6.825968 45 H 7.949658 6.654965 7.500390 9.294675 11.201847 46 H 5.632069 5.100574 4.219783 5.944611 9.440887 47 H 9.706847 8.492754 8.836559 10.724853 13.291609 48 H 7.932595 7.349236 6.310206 8.009602 11.864285 41 42 43 44 45 41 H 0.000000 42 H 6.041436 0.000000 43 H 10.463961 7.607151 0.000000 44 H 5.538940 4.166622 9.360805 0.000000 45 H 11.637311 9.365335 2.295183 10.335216 0.000000 46 H 8.426306 7.828569 4.766020 7.323490 4.294959 47 H 13.175711 11.237844 4.714517 11.497742 2.454782 48 H 10.460253 10.015546 6.315934 8.905102 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981837856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560679191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 -0.000003675 -0.000002251 2 9 0.000000421 -0.000002284 -0.000000348 3 9 -0.000000359 0.000002028 0.000000460 4 8 -0.000000213 0.000001746 0.000000652 5 7 0.000000179 -0.000001001 0.000003152 6 7 -0.000000027 -0.000000393 -0.000001726 7 7 0.000000056 0.000000740 0.000004235 8 7 0.000000402 -0.000000626 0.000005822 9 7 -0.000000245 0.000001923 -0.000000607 10 6 -0.000000026 0.000000268 0.000000150 11 6 0.000000015 -0.000000466 -0.000001867 12 6 0.000000336 -0.000001413 0.000001552 13 6 -0.000000055 0.000000692 0.000000473 14 6 -0.000000286 0.000001248 -0.000003012 15 6 0.000000149 -0.000001044 -0.000001924 16 6 0.000000130 -0.000000556 -0.000000075 17 6 -0.000000520 0.000002417 0.000000402 18 6 0.000000392 -0.000001582 -0.000001715 19 6 -0.000000140 -0.000000161 -0.000000108 20 6 -0.000000475 0.000002889 0.000000683 21 6 0.000000276 -0.000001615 0.000004325 22 6 0.000000455 -0.000003211 -0.000002206 23 6 -0.000000204 0.000001546 0.000000529 24 6 0.000000045 -0.000000834 -0.000001599 25 6 -0.000000064 0.000000404 0.000005419 26 6 0.000000186 -0.000001750 -0.000002025 27 6 -0.000000181 0.000000791 -0.000000724 28 6 0.000000231 -0.000000976 -0.000001981 29 6 -0.000000139 0.000001612 -0.000000574 30 6 -0.000000039 0.000000597 -0.000001022 31 6 -0.000000540 0.000001325 -0.000000702 32 1 0.000000144 -0.000001455 -0.000002170 33 1 0.000000297 -0.000001459 0.000001625 34 1 0.000000467 -0.000002600 0.000001120 35 1 -0.000000445 0.000002197 -0.000002761 36 1 -0.000000374 0.000001752 -0.000003064 37 1 -0.000000199 0.000000714 -0.000004477 38 1 -0.000000245 0.000001782 0.000001956 39 1 -0.000000634 0.000003407 0.000000807 40 1 0.000000236 -0.000001167 -0.000000180 41 1 -0.000000703 0.000004251 0.000000976 42 1 0.000000574 -0.000002933 0.000003778 43 1 0.000000698 -0.000004416 -0.000002354 44 1 -0.000000158 0.000001655 0.000006635 45 1 0.000000488 -0.000003052 -0.000002627 46 1 -0.000000317 0.000001629 -0.000000503 47 1 0.000000250 -0.000001819 -0.000002152 48 1 -0.000000519 0.000002873 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000057 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -2.55D-11 DEPred=-6.47D-12 R= 3.94D+00 Trust test= 3.94D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-9.43816290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.113751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700903 2.596241 2 9 0 -3.549677 -1.000736 1.766269 3 9 0 -6.991786 -0.957104 -1.399301 4 8 0 -0.814827 0.236794 -1.265388 5 7 0 -2.119586 2.019199 0.700785 6 7 0 1.555878 -1.052515 0.249817 7 7 0 -1.849199 2.725842 -0.421459 8 7 0 -3.659175 3.572182 0.623384 9 7 0 8.633515 0.989641 -1.670682 10 6 0 -1.514226 -0.222234 -0.134406 11 6 0 -0.878659 -1.580645 0.289008 12 6 0 -1.367559 0.817618 1.004277 13 6 0 -2.998776 -0.433031 -0.467702 14 6 0 -0.818997 -2.561768 -0.886276 15 6 0 0.489607 -1.408113 0.897893 16 6 0 -3.943031 -0.806589 0.487178 17 6 0 -3.470917 -0.247087 -1.766976 18 6 0 2.659175 -0.984096 1.074749 19 6 0 -5.286094 -0.988999 0.207888 20 6 0 -4.810046 -0.419458 -2.100340 21 6 0 -3.204242 2.529796 1.300501 22 6 0 2.417779 -1.300098 2.383184 23 6 0 -5.695326 -0.787514 -1.100862 24 6 0 3.954256 -0.573955 0.498319 25 6 0 -2.799554 3.644640 -0.422002 26 6 0 5.152422 -0.726625 1.207270 27 6 0 3.990786 -0.017064 -0.785951 28 6 0 6.357907 -0.324102 0.655505 29 6 0 5.190862 0.386961 -1.349309 30 6 0 6.380038 0.235798 -0.627376 31 6 0 7.626276 0.652418 -1.204470 32 1 0 -1.530052 -1.997423 1.061938 33 1 0 -0.313463 1.081800 1.108060 34 1 0 -1.735770 0.429445 1.952774 35 1 0 -0.160519 -2.178880 -1.666720 36 1 0 -1.815204 -2.714679 -1.308038 37 1 0 -0.436349 -3.526922 -0.546342 38 1 0 -1.012997 1.183539 -1.365887 39 1 0 -2.758179 0.034124 -2.532326 40 1 0 -5.982966 -1.275856 0.984909 41 1 0 -5.163922 -0.272677 -3.113437 42 1 0 -3.613658 2.120703 2.212708 43 1 0 3.102711 -1.306919 3.218035 44 1 0 -2.867101 4.390583 -1.200654 45 1 0 5.152881 -1.174155 2.194856 46 1 0 3.064548 0.097196 -1.336321 47 1 0 7.280868 -0.447109 1.210469 48 1 0 5.210561 0.819795 -2.343021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447649 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599739 4.266360 6.292706 0.000000 5 N 5.073798 3.507196 6.083344 2.957229 0.000000 6 N 2.560109 5.326255 8.705817 3.094900 4.811220 7 N 5.960552 4.643831 6.400505 2.824447 1.353472 8 N 7.159373 4.714845 5.975950 4.773111 2.188169 9 N 9.347974 12.814226 15.748444 9.486949 11.059522 10 C 3.851026 2.891659 5.669538 1.406764 2.467393 11 C 2.834447 3.106916 6.372559 2.392343 3.829927 12 C 3.663089 2.940864 6.368575 2.407124 1.449637 13 C 5.014888 2.369896 4.133600 2.419629 2.855131 14 C 3.920835 4.114539 6.398552 2.824127 5.019518 15 C 1.745012 4.151607 7.839116 3.014473 4.311984 16 C 5.234338 1.352219 3.588365 3.734407 3.369816 17 C 6.251444 3.613587 3.610516 2.746006 3.612754 18 C 2.534319 6.247264 9.963066 4.362969 5.656517 19 C 6.542723 2.333202 2.343813 4.864703 4.395335 20 C 7.400209 4.108172 2.353828 4.133956 4.586058 21 C 5.943048 3.577838 5.813165 4.189385 1.340465 22 C 1.715535 6.006723 10.147154 5.111149 5.868209 23 C 7.497853 3.587439 1.341132 4.989544 4.889733 24 C 3.981577 7.622260 11.115917 5.148993 6.607344 25 C 7.097827 5.189483 6.301267 4.032847 2.089274 26 C 4.705540 8.724342 12.422927 6.530717 7.789620 27 C 4.968970 8.021223 11.039781 4.836137 6.610098 28 C 6.079534 9.992590 13.521731 7.446646 8.795510 29 C 6.287218 9.382407 12.256669 6.008152 7.765935 30 C 6.759387 10.288721 13.447102 7.223097 8.785678 31 C 8.190410 11.681615 14.707693 8.451548 10.023967 32 H 2.775223 2.359735 6.080336 3.304500 4.075688 33 H 3.334325 3.904264 7.419164 2.568785 2.075252 34 H 3.346372 2.317426 6.386285 3.352882 2.059638 35 H 4.388040 4.965866 6.944815 2.534693 5.202585 36 H 4.787510 3.923947 5.467577 3.116692 5.151468 37 H 3.827471 4.628455 7.092619 3.850433 5.928581 38 H 5.212868 4.584343 6.350542 0.972470 2.488775 39 H 6.458631 4.491695 4.493296 2.328696 3.847250 40 H 6.949122 2.570430 2.608405 5.836232 5.085648 41 H 8.353036 5.191087 2.597651 4.752839 5.391565 42 H 5.823252 3.153853 5.825054 4.845587 2.128018 43 H 2.452407 6.815837 11.105901 6.150710 6.683711 44 H 8.043820 6.191516 6.756496 4.633571 3.130130 45 H 4.439173 8.714830 12.667202 7.041136 8.081988 46 H 4.898322 7.387793 10.111645 3.882533 5.892295 47 H 6.780115 10.858918 14.518251 8.493400 9.731957 48 H 7.108278 9.845931 12.367103 6.148697 8.027103 6 7 8 9 10 6 N 0.000000 7 N 5.130414 0.000000 8 N 6.980269 2.254773 0.000000 9 N 7.612599 10.698703 12.768810 0.000000 10 C 3.203519 2.980899 4.424099 10.334672 0.000000 11 C 2.491471 4.471303 5.864700 10.046303 1.558366 12 C 3.551491 2.430230 3.603361 10.354056 1.549000 13 C 4.652254 3.361867 4.203371 11.780550 1.536038 14 C 3.034565 5.407051 6.926113 10.128069 2.553835 15 C 1.297454 4.929532 6.487764 8.869614 2.547017 16 C 5.509521 4.205690 4.390076 12.886129 2.574283 17 C 5.475841 3.643994 4.509554 12.167828 2.548439 18 C 1.379296 6.027248 7.802881 6.864822 4.411322 19 C 6.842395 5.099840 4.860439 14.184483 3.864205 20 C 6.815349 4.634455 4.967531 13.524034 3.842684 21 C 6.049432 2.199936 1.323639 12.301727 3.533947 22 C 2.314179 6.502408 7.985323 7.766087 4.791733 23 C 7.380686 5.253376 5.111348 14.449868 4.328415 24 C 2.458250 6.739046 8.670088 5.389329 5.516189 25 C 6.440838 1.321879 1.355371 11.803529 4.085033 26 C 3.736047 7.974646 9.821655 4.831789 6.818995 27 C 2.841435 6.462338 8.566844 4.832302 5.547230 28 C 4.873875 8.821485 10.748210 3.509338 7.912321 29 C 4.224027 7.476211 9.610427 3.509752 6.841441 30 C 5.069688 8.600178 10.652777 2.595174 7.922892 31 C 6.470818 9.731229 11.799469 1.160002 9.244394 32 H 3.327966 4.961003 5.978795 10.940195 2.140744 33 H 2.964172 2.720439 4.198893 9.369008 2.164731 34 H 3.991393 3.305040 3.917086 10.998424 2.197746 35 H 2.808528 5.334662 7.110548 9.347437 2.830013 36 H 4.068648 5.512391 6.830465 11.091854 2.771332 37 H 3.274986 6.411615 7.883664 10.194407 3.500353 38 H 3.769556 1.992455 4.082288 9.653274 1.934935 39 H 5.247112 3.539400 4.825780 11.464124 2.713514 40 H 7.577889 5.922794 5.388338 15.027513 4.725740 41 H 7.554822 5.217782 5.568756 13.929977 4.711417 42 H 6.375449 3.227746 2.152862 12.897801 3.925036 43 H 3.356744 7.350544 8.732751 7.730688 5.807883 44 H 7.161978 2.101102 2.150413 12.002146 4.923945 45 H 4.091015 8.431145 10.131613 5.633756 7.126144 46 H 2.472601 5.647270 7.818211 5.649925 4.744661 47 H 5.836512 9.802496 11.669786 3.492124 8.900164 48 H 4.856445 7.560795 9.749226 3.492493 7.154479 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526762 2.528184 0.000000 14 C 1.532141 3.910928 3.075413 0.000000 15 C 1.507534 2.900734 3.870976 2.495321 0.000000 16 C 3.166830 3.088446 1.393900 3.837528 4.492081 17 C 3.567247 3.638345 1.394849 3.628507 4.912765 18 C 3.672809 4.411998 5.890266 4.293291 2.217677 19 C 4.447708 4.387825 2.448947 4.860633 5.831850 20 C 4.744802 4.797886 2.438521 4.689554 6.168724 21 C 4.829822 2.528380 3.456458 6.032861 5.414216 22 C 3.915454 4.551361 6.182105 4.770524 2.436309 23 C 5.075538 5.073226 2.792477 5.193517 6.529438 24 C 4.941083 5.523965 7.021234 5.352799 3.585983 25 C 5.612395 3.475188 4.082790 6.531283 6.171792 26 C 6.160072 6.703435 8.326690 6.588515 4.722498 27 C 5.226071 5.710821 7.009158 5.442389 4.126573 28 C 7.353986 7.817161 9.424489 7.674125 5.972502 29 C 6.587461 6.981241 8.277669 6.710277 5.511263 30 C 7.538428 7.938896 9.403988 7.727840 6.302862 31 C 8.919135 9.262555 10.705735 9.041840 7.719959 32 H 1.093361 2.820316 2.635198 2.149331 2.110265 33 H 2.842342 1.091642 3.462463 4.184320 2.624644 34 H 2.746492 1.088993 2.863173 4.224694 3.072734 35 H 2.167598 4.191678 3.541375 1.090545 2.755719 36 H 2.171107 4.245504 2.704242 1.092562 3.447521 37 H 2.163664 4.706017 4.018007 1.092473 2.726273 38 H 3.224506 2.424312 2.713550 3.780871 3.754887 39 H 3.754997 3.880108 2.130444 3.634358 4.939085 40 H 5.160535 5.068036 3.424298 5.641053 6.474508 41 H 5.625912 5.705846 3.422496 5.392453 7.024412 42 H 4.988067 2.864140 3.752897 6.272110 5.569386 43 H 4.950296 5.421964 7.181677 5.813761 3.495942 44 H 6.467501 4.458299 4.880759 7.254568 7.021130 45 H 6.338530 6.921039 8.607438 6.861645 4.845923 46 H 4.583200 5.063692 6.148133 4.728060 3.726659 47 H 8.289262 8.742845 10.415735 8.629944 6.866037 48 H 7.054664 7.380790 8.513496 7.064888 6.144470 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630676 6.796808 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512659 4.146276 6.839449 4.232000 4.779375 22 C 6.655696 7.280755 1.367527 8.011139 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900721 7.769916 1.475711 9.254225 9.142751 25 C 4.684825 4.171956 7.311852 5.296248 4.834851 26 C 9.124264 9.134444 2.510007 10.489529 10.501686 27 C 8.074012 7.529431 2.484058 9.380452 8.907535 28 C 10.313606 10.123247 3.780474 11.671556 11.503345 29 C 9.392830 8.694992 3.763681 10.681046 10.061438 30 C 10.435255 9.928403 4.269683 11.759950 11.305616 31 C 11.783006 11.147789 5.704832 13.092681 12.514536 32 H 2.751527 3.851413 4.310060 3.981729 4.821652 33 H 4.138270 4.472280 3.620167 5.461280 5.724235 34 H 2.923655 4.159925 4.699422 4.202548 5.157475 35 H 4.563974 3.834138 4.110210 5.585830 4.990160 36 H 3.375093 3.006829 5.356552 4.162101 3.855497 37 H 4.556884 4.632048 4.321593 5.525391 5.585737 38 H 3.997444 2.872096 4.913266 5.045398 4.186478 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163302 8.902126 3.399889 1.083115 42 H 3.413939 4.633000 7.091062 4.060368 5.146469 43 H 7.573004 8.317822 2.212378 8.918189 9.575198 44 H 5.569291 4.710976 8.037684 6.064274 5.265070 45 H 9.262121 9.535484 2.740316 10.628006 10.875577 46 H 7.297132 6.558681 2.673346 8.561403 7.928422 47 H 11.252923 11.158228 4.654763 12.618531 12.536044 48 H 9.718199 8.765736 4.630847 10.952563 10.099862 21 22 23 24 25 21 C 0.000000 22 C 6.888208 0.000000 23 C 4.793390 8.844421 0.000000 24 C 7.843523 2.537865 9.783529 0.000000 25 C 2.091331 7.716221 5.337633 8.016077 0.000000 26 C 8.969214 3.031487 11.090754 1.400543 9.219350 27 C 7.912535 3.763501 9.721807 1.400290 7.723293 28 C 9.999773 4.411582 12.189340 2.421709 10.038478 29 C 9.060409 4.946480 10.952179 2.422041 8.678659 30 C 10.041790 5.207873 12.127892 2.794156 9.794248 31 C 11.273843 6.619065 13.399598 4.229328 10.874906 32 H 4.832756 4.221057 4.846761 5.693994 5.970476 33 H 3.238878 3.841752 6.110493 4.618087 3.884570 34 H 2.644493 4.519794 5.146239 5.958074 4.136264 35 H 6.343523 4.880737 5.734997 4.918796 6.513618 36 H 6.019836 5.791744 4.337308 6.413447 6.495763 37 H 6.910564 4.656921 5.955560 5.393399 7.551920 38 H 3.704536 5.656342 5.087189 5.589065 3.184293 39 H 4.595423 7.261743 3.369126 7.389949 4.182224 40 H 4.722700 8.516353 2.161401 9.973857 6.027005 41 H 5.583641 9.420754 2.144273 9.812070 5.308430 42 H 1.080324 6.936077 4.875532 8.214233 3.150689 43 H 7.627252 1.079887 9.814689 2.942655 8.520830 44 H 3.135597 8.553227 5.900975 8.606048 1.080414 45 H 9.184804 2.744469 11.344375 2.162216 9.659708 46 H 7.222748 4.025600 8.807585 2.146609 6.914335 47 H 10.899889 5.074690 13.184830 3.404349 11.001012 48 H 9.327822 5.884776 11.093457 3.405004 8.708157 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453947 2.454116 1.435172 32 H 6.803787 6.149485 8.073729 7.527954 8.391101 33 H 5.758137 4.829217 6.832902 6.067871 6.966377 34 H 7.024205 6.363445 8.231546 7.673577 8.518275 35 H 6.212584 4.762618 7.163994 5.943195 7.049098 36 H 7.669872 6.423334 8.738999 7.662039 8.736739 37 H 6.492394 5.654737 7.606866 6.901359 7.786383 38 H 6.948543 5.178380 7.790330 6.254813 7.490032 39 H 8.782990 6.971440 9.664037 8.044332 9.336836 40 H 11.151142 10.207655 12.381902 11.535509 12.558997 41 H 11.193816 9.449402 12.122710 10.524677 11.819562 42 H 9.271588 8.449235 10.384318 9.654708 10.559019 43 H 2.929374 4.299338 4.257792 5.300022 5.282805 44 H 9.813087 8.162717 10.524940 8.998992 10.153840 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280798 3.311168 0.000000 34 H 9.882601 2.593376 1.778220 0.000000 35 H 8.298439 3.058451 4.284254 4.731333 0.000000 36 H 10.024451 2.492500 4.744050 4.530422 1.775870 37 H 9.105270 2.474292 4.898211 4.856637 1.774414 38 H 8.657088 4.034872 2.572958 3.479162 3.481821 39 H 10.487249 4.307459 4.508511 4.617112 3.520582 40 H 13.918444 4.511655 6.141415 4.677979 6.461229 41 H 12.964918 5.797716 6.571347 6.157248 5.546228 42 H 11.839302 4.756537 3.631921 2.540547 6.742443 43 H 6.622703 5.156360 4.672068 5.294029 5.938839 44 H 11.139338 6.907506 4.774858 5.187932 7.120439 45 H 4.583609 6.828094 6.012601 7.076980 6.644806 46 H 4.597284 5.590118 4.284320 5.828515 3.961154 47 H 2.675854 8.947505 7.747380 9.089506 8.164035 48 H 2.675816 8.060169 6.518699 8.176658 6.188533 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980325 4.815872 0.000000 39 H 3.153411 4.692129 2.393197 0.000000 40 H 4.969714 6.178752 6.022911 4.948357 0.000000 41 H 4.520702 6.287291 4.733358 2.493876 4.298097 42 H 6.245879 7.042962 4.521952 5.253665 4.319459 43 H 6.830301 5.623513 6.644830 8.319560 9.356139 44 H 7.183507 8.308042 3.708118 4.556747 6.825968 45 H 7.949697 6.655011 7.500377 9.294678 11.201848 46 H 5.631999 5.100449 4.219880 5.944624 9.440915 47 H 9.706867 8.492766 8.836561 10.724856 13.291613 48 H 7.932532 7.349123 6.310291 8.009615 11.864313 41 42 43 44 45 41 H 0.000000 42 H 6.041474 0.000000 43 H 10.463958 7.607160 0.000000 44 H 5.538964 4.166622 9.360822 0.000000 45 H 11.637313 9.365287 2.295151 10.335178 0.000000 46 H 8.426308 7.828704 4.766042 7.323662 4.294959 47 H 13.175711 11.237830 4.714508 11.497741 2.454780 48 H 10.460255 10.015681 6.315955 8.905287 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833789 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8959906361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8538748426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3391 3193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000003159 -0.000002532 2 9 0.000000328 -0.000002246 -0.000000407 3 9 -0.000000381 0.000002040 0.000000488 4 8 -0.000000437 0.000001593 0.000000565 5 7 0.000000106 -0.000000800 0.000003542 6 7 0.000000177 -0.000000529 -0.000001408 7 7 0.000000036 0.000000399 0.000003826 8 7 0.000000189 -0.000001187 0.000005513 9 7 -0.000000677 0.000001934 -0.000000482 10 6 0.000000036 -0.000000031 0.000000341 11 6 0.000000039 -0.000000209 -0.000001693 12 6 0.000000249 -0.000001294 0.000001315 13 6 -0.000000189 0.000000729 -0.000000261 14 6 -0.000000253 0.000000989 -0.000003319 15 6 0.000000220 -0.000001545 -0.000001703 16 6 0.000000139 -0.000000604 0.000000248 17 6 -0.000000285 0.000002482 0.000000830 18 6 -0.000000051 -0.000001324 -0.000001930 19 6 0.000000076 -0.000000137 0.000000060 20 6 -0.000000572 0.000002850 0.000000729 21 6 0.000000494 -0.000001586 0.000004151 22 6 0.000000729 -0.000003487 -0.000002083 23 6 -0.000000189 0.000001657 0.000000292 24 6 0.000000271 -0.000000840 -0.000001522 25 6 0.000000064 0.000000857 0.000006170 26 6 0.000000381 -0.000001771 -0.000002182 27 6 -0.000000198 0.000001074 -0.000001028 28 6 -0.000000158 -0.000001256 -0.000001517 29 6 -0.000000448 0.000001490 -0.000000448 30 6 -0.000000246 0.000000725 -0.000001210 31 6 0.000000379 0.000001415 -0.000000987 32 1 0.000000309 -0.000001383 -0.000002134 33 1 0.000000340 -0.000001529 0.000001662 34 1 0.000000415 -0.000002556 0.000001059 35 1 -0.000000457 0.000002174 -0.000002662 36 1 -0.000000384 0.000001752 -0.000003084 37 1 -0.000000242 0.000000688 -0.000004486 38 1 -0.000000291 0.000001938 0.000001871 39 1 -0.000000466 0.000003432 0.000000835 40 1 0.000000197 -0.000001192 -0.000000174 41 1 -0.000000767 0.000004269 0.000000958 42 1 0.000000534 -0.000002742 0.000003798 43 1 0.000000782 -0.000004363 -0.000002362 44 1 -0.000000133 0.000001624 0.000006614 45 1 0.000000469 -0.000003140 -0.000002580 46 1 -0.000000277 0.000001647 -0.000000438 47 1 0.000000349 -0.000001844 -0.000002161 48 1 -0.000000505 0.000002994 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001832 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 0.000000094 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.14D-11 DEPred=-5.11D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05615 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.22796874D-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= 2.50936226D-03 Quartic linear search produced a step of -0.64521. Iteration 1 RMS(Cart)= 0.00003419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 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2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 -0.00000 -0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 -0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 -0.00000 0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 -0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 -0.00000 0.00000 0.00000 2.08851 A76 2.09899 0.00000 0.00000 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0.00000 0.00000 3.13896 D101 -3.13068 0.00000 0.00000 0.00000 0.00001 -3.13067 D102 0.02398 0.00000 0.00001 0.00000 0.00001 0.02399 D103 0.00930 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 -0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 0.00000 -0.00000 3.13285 D106 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.295891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700900 2.596246 2 9 0 -3.549667 -1.000740 1.766274 3 9 0 -6.991796 -0.957069 -1.399273 4 8 0 -0.814825 0.236764 -1.265400 5 7 0 -2.119566 2.019192 0.700765 6 7 0 1.555876 -1.052534 0.249817 7 7 0 -1.849172 2.725828 -0.421483 8 7 0 -3.659154 3.572175 0.623345 9 7 0 8.633499 0.989692 -1.670664 10 6 0 -1.514222 -0.222252 -0.134412 11 6 0 -0.878661 -1.580663 0.289012 12 6 0 -1.367546 0.817608 1.004262 13 6 0 -2.998776 -0.433040 -0.467701 14 6 0 -0.819004 -2.561795 -0.886266 15 6 0 0.489605 -1.408130 0.897896 16 6 0 -3.943028 -0.806589 0.487186 17 6 0 -3.470922 -0.247089 -1.766971 18 6 0 2.659170 -0.984102 1.074750 19 6 0 -5.286094 -0.988984 0.207904 20 6 0 -4.810055 -0.419445 -2.100326 21 6 0 -3.204225 2.529793 1.300471 22 6 0 2.417775 -1.300092 2.383188 23 6 0 -5.695333 -0.787493 -1.100843 24 6 0 3.954250 -0.573953 0.498321 25 6 0 -2.799526 3.644627 -0.422035 26 6 0 5.152422 -0.726669 1.207252 27 6 0 3.990771 -0.017009 -0.785926 28 6 0 6.357905 -0.324134 0.655491 29 6 0 5.190845 0.387027 -1.349280 30 6 0 6.380027 0.235822 -0.627366 31 6 0 7.626263 0.652456 -1.204456 32 1 0 -1.530056 -1.997431 1.061945 33 1 0 -0.313448 1.081784 1.108043 34 1 0 -1.735759 0.429445 1.952763 35 1 0 -0.160514 -2.178920 -1.666707 36 1 0 -1.815210 -2.714694 -1.308035 37 1 0 -0.436373 -3.526952 -0.546323 38 1 0 -1.012986 1.183510 -1.365903 39 1 0 -2.758185 0.034116 -2.532324 40 1 0 -5.982964 -1.275836 0.984929 41 1 0 -5.163937 -0.272659 -3.113421 42 1 0 -3.613646 2.120708 2.212679 43 1 0 3.102706 -1.306897 3.218040 44 1 0 -2.867068 4.390566 -1.200692 45 1 0 5.152886 -1.174244 2.194818 46 1 0 3.064527 0.097284 -1.336280 47 1 0 7.280870 -0.447173 1.210439 48 1 0 5.210537 0.819904 -2.342974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447635 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599738 4.266360 6.292704 0.000000 5 N 5.073787 3.507205 6.083331 2.957229 0.000000 6 N 2.560109 5.326246 8.705820 3.094898 4.811208 7 N 5.960541 4.643843 6.400499 2.824449 1.353472 8 N 7.159362 4.714851 5.975913 4.773105 2.188169 9 N 9.347972 12.814207 15.748441 9.486937 11.059473 10 C 3.851021 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106910 6.372566 2.392344 3.829927 12 C 3.663079 2.940868 6.368567 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855129 14 C 3.920839 4.114534 6.398569 2.824126 5.019519 15 C 1.745011 4.151598 7.839120 3.014475 4.311979 16 C 5.234330 1.352219 3.588364 3.734407 3.369817 17 C 6.251444 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247251 9.963065 4.362964 5.656497 19 C 6.542717 2.333202 2.343813 4.864702 4.395331 20 C 7.400210 4.108172 2.353828 4.133954 4.586044 21 C 5.943037 3.577844 5.813133 4.189380 1.340465 22 C 1.715535 6.006709 10.147152 5.111146 5.868190 23 C 7.497850 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622246 11.115915 5.148986 6.607316 25 C 7.097816 5.189493 6.301248 4.032844 2.089274 26 C 4.705541 8.724332 12.422926 6.530715 7.789614 27 C 4.968966 8.021201 11.039777 4.836119 6.610036 28 C 6.079533 9.992578 13.521730 7.446642 8.795495 29 C 6.287214 9.382384 12.256665 6.008135 7.765871 30 C 6.759385 10.288704 13.447099 7.223087 8.785637 31 C 8.190408 11.681597 14.707691 8.451537 10.023922 32 H 2.775223 2.359726 6.080342 3.304500 4.075689 33 H 3.334312 3.904266 7.419157 2.568788 2.075252 34 H 3.346361 2.317427 6.386274 3.352882 2.059637 35 H 4.388035 4.965867 6.944844 2.534699 5.202591 36 H 4.787517 3.923947 5.467597 3.116679 5.151464 37 H 3.827482 4.628440 7.092630 3.850436 5.928582 38 H 5.212862 4.584347 6.350541 0.972470 2.488774 39 H 6.458633 4.491694 4.493296 2.328693 3.847236 40 H 6.949114 2.570431 2.608404 5.836232 5.085647 41 H 8.353039 5.191088 2.597650 4.752837 5.391548 42 H 5.823243 3.153855 5.825016 4.845583 2.128019 43 H 2.452409 6.815822 11.105897 6.150705 6.683687 44 H 8.043808 6.191527 6.756479 4.633569 3.130130 45 H 4.439174 8.714825 12.667200 7.041138 8.082003 46 H 4.898317 7.387765 10.111640 3.882506 5.892207 47 H 6.780116 10.858910 14.518251 8.493399 9.731954 48 H 7.108274 9.845905 12.367099 6.148676 8.027020 6 7 8 9 10 6 N 0.000000 7 N 5.130401 0.000000 8 N 6.980257 2.254774 0.000000 9 N 7.612601 10.698646 12.768752 0.000000 10 C 3.203514 2.980902 4.424094 10.334657 0.000000 11 C 2.491471 4.471304 5.864696 10.046305 1.558366 12 C 3.551481 2.430230 3.603360 10.354021 1.549000 13 C 4.652253 3.361870 4.203359 11.780539 1.536038 14 C 3.034569 5.407054 6.926108 10.128087 2.553835 15 C 1.297455 4.929528 6.487759 8.869615 2.547015 16 C 5.509517 4.205697 4.390068 12.886116 2.574283 17 C 5.475845 3.643987 4.509525 12.167823 2.548439 18 C 1.379295 6.027226 7.802862 6.864821 4.411314 19 C 6.842393 5.099842 4.860422 14.184472 3.864204 20 C 6.815354 4.634446 4.967494 13.524032 3.842684 21 C 6.049421 2.199937 1.323639 12.301677 3.533942 22 C 2.314179 6.502388 7.985305 7.766083 4.791727 23 C 7.380688 5.253371 5.111316 14.449862 4.328415 24 C 2.458250 6.739014 8.670060 5.389328 5.516179 25 C 6.440826 1.321879 1.355371 11.803467 4.085032 26 C 3.736042 7.974637 9.821653 4.831790 6.818991 27 C 2.841441 6.462268 8.566775 4.832301 5.547210 28 C 4.873871 8.821466 10.748196 3.509339 7.912314 29 C 4.224032 7.476138 9.610354 3.509752 6.841422 30 C 5.069689 8.600130 10.652731 2.595174 7.922878 31 C 6.470819 9.731176 11.799417 1.160001 9.244381 32 H 3.327966 4.961006 5.978792 10.940197 2.140744 33 H 2.964159 2.720438 4.198896 9.368968 2.164731 34 H 3.991384 3.305040 3.917085 10.998392 2.197746 35 H 2.808524 5.334670 7.110550 9.347448 2.830019 36 H 4.068648 5.512387 6.830452 11.091866 2.771327 37 H 3.275002 6.411618 7.883657 10.194449 3.500353 38 H 3.769548 1.992456 4.082283 9.653244 1.934936 39 H 5.247117 3.539388 4.825749 11.464120 2.713513 40 H 7.577886 5.922799 5.388325 15.027501 4.725740 41 H 7.554830 5.217769 5.568711 13.929979 4.711417 42 H 6.375440 3.227746 2.152861 12.897756 3.925031 43 H 3.356744 7.350517 8.732728 7.730680 5.807875 44 H 7.161965 2.101102 2.150413 12.002078 4.923945 45 H 4.091005 8.431157 10.131637 5.633759 7.126144 46 H 2.472613 5.647171 7.818113 5.649925 4.744632 47 H 5.836507 9.802489 11.669789 3.492125 8.900161 48 H 4.856453 7.560699 9.749127 3.492492 7.154455 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075418 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166829 3.088445 1.393901 3.837531 4.492078 17 C 3.567254 3.638338 1.394849 3.628522 4.912769 18 C 3.672808 4.411981 5.890261 4.293296 2.217677 19 C 4.447710 4.387821 2.448947 4.860641 5.831849 20 C 4.744810 4.797879 2.438521 4.689573 6.168730 21 C 4.829818 2.528380 3.456446 6.032857 5.414211 22 C 3.915454 4.551345 6.182100 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193532 6.529441 24 C 4.941083 5.523942 7.021226 5.352808 3.585983 25 C 5.612394 3.475187 4.082788 6.531283 6.171787 26 C 6.160067 6.703430 8.326686 6.588508 4.722494 27 C 5.226076 5.710773 7.009145 5.442420 4.126577 28 C 7.353982 7.817149 9.424483 7.674123 5.972500 29 C 6.587466 6.981193 8.277655 6.710307 5.511266 30 C 7.538429 7.938865 9.403978 7.727854 6.302862 31 C 8.919136 9.262522 10.705725 9.041857 7.719960 32 H 1.093361 2.820317 2.635199 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184319 2.624638 34 H 2.746492 1.088993 2.863169 4.224694 3.072730 35 H 2.167598 4.191681 3.541390 1.090545 2.755714 36 H 2.171107 4.245501 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726282 38 H 3.224506 2.424310 2.713552 3.780872 3.754885 39 H 3.755004 3.880100 2.130443 3.634375 4.939091 40 H 5.160536 5.068034 3.424298 5.641059 6.474506 41 H 5.625923 5.705837 3.422496 5.392476 7.024420 42 H 4.988064 2.864140 3.752882 6.272106 5.569382 43 H 4.950297 5.421946 7.181671 5.813769 3.495943 44 H 6.467500 4.458298 4.880758 7.254568 7.021125 45 H 6.338519 6.921050 8.607437 6.861621 4.845916 46 H 4.583210 5.063624 6.148115 4.728110 3.726666 47 H 8.289257 8.742842 10.415732 8.629934 6.866033 48 H 7.054673 7.380731 8.513480 7.064931 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630668 6.796808 0.000000 19 C 1.383869 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512650 4.146251 6.839431 4.231982 4.779343 22 C 6.655688 7.280754 1.367527 8.011132 8.550962 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900711 7.769914 1.475711 9.254218 9.142750 25 C 4.684827 4.171939 7.311831 5.296244 4.834829 26 C 9.124258 9.134443 2.510006 10.489524 10.501686 27 C 8.073996 7.529425 2.484058 9.380440 8.907533 28 C 10.313598 10.123245 3.780473 11.671549 11.503345 29 C 9.392814 8.694986 3.763681 10.681034 10.061435 30 C 10.435243 9.928399 4.269682 11.759940 11.305615 31 C 11.782994 11.147785 5.704832 13.092671 12.514534 32 H 2.751525 3.851419 4.310060 3.981730 4.821659 33 H 4.138269 4.472276 3.620145 5.461276 5.724229 34 H 2.923651 4.159917 4.699407 4.202541 5.157465 35 H 4.563985 3.834166 4.110206 5.585847 4.990191 36 H 3.375099 3.006839 5.356555 4.162113 3.855514 37 H 4.556879 4.632059 4.321614 5.525390 5.585751 38 H 3.997447 2.872093 4.913253 5.045399 4.186476 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647524 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413925 4.632973 7.091047 4.060343 5.146434 43 H 7.572994 8.317819 2.212377 8.918181 9.575196 44 H 5.569295 4.710961 8.037661 6.064272 5.265050 45 H 9.262117 9.535483 2.740314 10.628002 10.875577 46 H 7.297112 6.558672 2.673345 8.561388 7.928419 47 H 11.252918 11.158228 4.654763 12.618527 12.536045 48 H 9.718181 8.765728 4.630847 10.952549 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793361 8.844419 0.000000 24 C 7.843497 2.537864 9.783526 0.000000 25 C 2.091330 7.716201 5.337618 8.016045 0.000000 26 C 8.969213 3.031490 11.090752 1.400543 9.219343 27 C 7.912472 3.763495 9.721801 1.400290 7.723220 28 C 9.999761 4.411582 12.189337 2.421708 10.038460 29 C 9.060343 4.946474 10.952173 2.422041 8.678581 30 C 10.041750 5.207870 12.127888 2.794155 9.794198 31 C 11.273798 6.619061 13.399593 4.229327 10.874849 32 H 4.832753 4.221058 4.846766 5.693994 5.970476 33 H 3.238881 3.841732 6.110488 4.618059 3.884571 34 H 2.644493 4.519779 5.146229 5.958054 4.136263 35 H 6.343524 4.880733 5.735023 4.918796 6.513624 36 H 6.019826 5.791751 4.337325 6.413451 6.495755 37 H 6.910558 4.656941 5.955568 5.393427 7.551920 38 H 3.704532 5.656331 5.087188 5.589046 3.184291 39 H 4.595397 7.261744 3.369127 7.389949 4.182202 40 H 4.722687 8.516345 2.161401 9.973848 6.027004 41 H 5.583605 9.420757 2.144272 9.812073 5.308401 42 H 1.080324 6.936063 4.875498 8.214211 3.150689 43 H 7.627231 1.079887 9.814684 2.942652 8.520803 44 H 3.135597 8.553207 5.900961 8.606014 1.080414 45 H 9.184827 2.744477 11.344373 2.162215 9.659725 46 H 7.222659 4.025592 8.807577 2.146609 6.914233 47 H 10.899892 5.074693 13.184828 3.404348 11.001009 48 H 9.327735 5.884769 11.093449 3.405004 8.708053 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527958 8.391102 33 H 5.758131 4.829158 6.832888 6.067814 6.966341 34 H 7.024202 6.363402 8.231536 7.673534 8.518247 35 H 6.212565 4.762647 7.163981 5.943223 7.049105 36 H 7.669863 6.423357 8.738994 7.662061 8.736747 37 H 6.492399 5.654795 7.606879 6.901417 7.786420 38 H 6.948536 5.178339 7.790318 6.254772 7.490006 39 H 8.782990 6.971436 9.664036 8.044328 9.336834 40 H 11.151136 10.207642 12.381895 11.535496 12.558987 41 H 11.193819 9.449405 12.122713 10.524680 11.819565 42 H 9.271590 8.449178 10.384310 9.654649 10.558984 43 H 2.929380 4.299327 4.257793 5.300011 5.282798 44 H 9.813078 8.162641 10.524919 8.998909 10.153786 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280759 3.311167 0.000000 34 H 9.882571 2.593376 1.778220 0.000000 35 H 8.298450 3.058451 4.284253 4.731335 0.000000 36 H 10.024462 2.492505 4.744045 4.530422 1.775871 37 H 9.105311 2.474288 4.898213 4.856636 1.774414 38 H 8.657061 4.034873 2.572957 3.479161 3.481829 39 H 10.487246 4.307465 4.508505 4.617104 3.520613 40 H 13.918433 4.511655 6.141412 4.677974 6.461243 41 H 12.964921 5.797725 6.571340 6.157237 5.546264 42 H 11.839261 4.756533 3.631926 2.540548 6.742444 43 H 6.622695 5.156362 4.672044 5.294011 5.938837 44 H 11.139276 6.907506 4.774858 5.187931 7.120446 45 H 4.583610 6.828085 6.012615 7.076993 6.644770 46 H 4.597285 5.590126 4.284235 5.828455 3.961209 47 H 2.675854 8.947501 7.747378 9.089505 8.164014 48 H 2.675816 8.060177 6.518628 8.176604 6.188576 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980315 4.815875 0.000000 39 H 3.153417 4.692144 2.393192 0.000000 40 H 4.969725 6.178748 6.022913 4.948357 0.000000 41 H 4.520721 6.287310 4.733354 2.493877 4.298097 42 H 6.245871 7.042955 4.521948 5.253639 4.319439 43 H 6.830310 5.623536 6.644816 8.319558 9.356130 44 H 7.183498 8.308042 3.708116 4.556726 6.825970 45 H 7.949674 6.654991 7.500380 9.294678 11.201844 46 H 5.632038 5.100531 4.219820 5.944618 9.440899 47 H 9.706855 8.492767 8.836556 10.724857 13.291608 48 H 7.932566 7.349198 6.310239 8.009610 11.864297 41 42 43 44 45 41 H 0.000000 42 H 6.041435 0.000000 43 H 10.463958 7.607142 0.000000 44 H 5.538935 4.166622 9.360795 0.000000 45 H 11.637314 9.365313 2.295172 10.335195 0.000000 46 H 8.426310 7.828624 4.766027 7.323556 4.294959 47 H 13.175714 11.237837 4.714514 11.497736 2.454782 48 H 10.460258 10.015601 6.315941 8.905175 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978353633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557195037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2499 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000003460 -0.000002298 2 9 0.000000388 -0.000002282 -0.000000369 3 9 -0.000000398 0.000002016 0.000000450 4 8 -0.000000263 0.000001667 0.000000644 5 7 0.000000131 -0.000000930 0.000003225 6 7 0.000000002 -0.000000408 -0.000001666 7 7 -0.000000114 0.000000548 0.000004338 8 7 0.000000281 -0.000000686 0.000005685 9 7 -0.000000336 0.000001929 -0.000000588 10 6 -0.000000061 0.000000225 0.000000227 11 6 0.000000040 -0.000000449 -0.000001839 12 6 0.000000301 -0.000001316 0.000001560 13 6 -0.000000140 0.000000684 0.000000350 14 6 -0.000000292 0.000001231 -0.000003057 15 6 0.000000089 -0.000001170 -0.000001859 16 6 0.000000235 -0.000000518 -0.000000131 17 6 -0.000000399 0.000002378 0.000000588 18 6 0.000000423 -0.000001469 -0.000001682 19 6 -0.000000065 -0.000000175 -0.000000030 20 6 -0.000000458 0.000002904 0.000000647 21 6 0.000000527 -0.000001752 0.000004259 22 6 0.000000510 -0.000003361 -0.000002295 23 6 -0.000000229 0.000001574 0.000000512 24 6 0.000000031 -0.000000846 -0.000001613 25 6 0.000000058 0.000000652 0.000005493 26 6 0.000000193 -0.000001663 -0.000002032 27 6 -0.000000150 0.000000732 -0.000000776 28 6 0.000000176 -0.000001059 -0.000001885 29 6 -0.000000265 0.000001605 -0.000000582 30 6 -0.000000074 0.000000610 -0.000001033 31 6 -0.000000334 0.000001343 -0.000000768 32 1 0.000000191 -0.000001436 -0.000002179 33 1 0.000000289 -0.000001480 0.000001645 34 1 0.000000469 -0.000002582 0.000001080 35 1 -0.000000459 0.000002193 -0.000002772 36 1 -0.000000378 0.000001731 -0.000003069 37 1 -0.000000184 0.000000705 -0.000004482 38 1 -0.000000268 0.000001801 0.000001909 39 1 -0.000000603 0.000003421 0.000000803 40 1 0.000000219 -0.000001172 -0.000000169 41 1 -0.000000718 0.000004254 0.000000960 42 1 0.000000553 -0.000002911 0.000003773 43 1 0.000000719 -0.000004410 -0.000002343 44 1 -0.000000167 0.000001666 0.000006629 45 1 0.000000493 -0.000003068 -0.000002604 46 1 -0.000000299 0.000001659 -0.000000492 47 1 0.000000262 -0.000001828 -0.000002154 48 1 -0.000000514 0.000002903 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006629 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000048 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -3.37D-11 DEPred=-2.30D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-7.69910455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936211D-03 Quartic linear search produced a step of -0.20190. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 -0.00000 0.00000 -0.00000 1.56202 A2 1.87490 0.00000 -0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 -0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A15 1.94513 0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 -0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 0.00000 1.87800 A24 1.90051 0.00000 -0.00000 0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 -0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89214 -0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 -0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 -0.00000 -0.00000 0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 -0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 -0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 -0.00000 0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 -0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 0.00000 0.00000 2.12001 A53 2.09691 0.00000 0.00000 -0.00000 0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 -0.00000 0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 -0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 0.00000 2.06824 A61 2.08395 -0.00000 -0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 -0.00000 0.00000 2.12088 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 -0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15691 0.00000 -0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 -0.00000 -0.00000 -0.00000 2.08851 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0.00041 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 -0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.055057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763379 -1.700874 2.596250 2 9 0 -3.549671 -1.000757 1.766268 3 9 0 -6.991791 -0.957075 -1.399289 4 8 0 -0.814825 0.236778 -1.265391 5 7 0 -2.119578 2.019192 0.700780 6 7 0 1.555880 -1.052533 0.249815 7 7 0 -1.849182 2.725836 -0.421462 8 7 0 -3.659173 3.572168 0.623363 9 7 0 8.633510 0.989656 -1.670678 10 6 0 -1.514224 -0.222246 -0.134407 11 6 0 -0.878658 -1.580657 0.289010 12 6 0 -1.367556 0.817608 1.004273 13 6 0 -2.998775 -0.433038 -0.467702 14 6 0 -0.818997 -2.561783 -0.886273 15 6 0 0.489607 -1.408121 0.897895 16 6 0 -3.943029 -0.806598 0.487179 17 6 0 -3.470919 -0.247078 -1.766972 18 6 0 2.659173 -0.984093 1.074749 19 6 0 -5.286093 -0.988997 0.207893 20 6 0 -4.810051 -0.419438 -2.100332 21 6 0 -3.204243 2.529784 1.300483 22 6 0 2.417774 -1.300069 2.383190 23 6 0 -5.695329 -0.787497 -1.100854 24 6 0 3.954254 -0.573953 0.498318 25 6 0 -2.799540 3.644631 -0.422013 26 6 0 5.152422 -0.726644 1.207261 27 6 0 3.990781 -0.017043 -0.785943 28 6 0 6.357907 -0.324118 0.655497 29 6 0 5.190857 0.386984 -1.349300 30 6 0 6.380035 0.235803 -0.627375 31 6 0 7.626272 0.652428 -1.204467 32 1 0 -1.530051 -1.997432 1.061941 33 1 0 -0.313458 1.081788 1.108059 34 1 0 -1.735769 0.429438 1.952771 35 1 0 -0.160504 -2.178905 -1.666709 36 1 0 -1.815201 -2.714678 -1.308046 37 1 0 -0.436369 -3.526942 -0.546333 38 1 0 -1.012988 1.183525 -1.365889 39 1 0 -2.758181 0.034135 -2.532321 40 1 0 -5.982965 -1.275857 0.984913 41 1 0 -5.163930 -0.272645 -3.113426 42 1 0 -3.613666 2.120690 2.212687 43 1 0 3.102704 -1.306868 3.218043 44 1 0 -2.867081 4.390575 -1.200665 45 1 0 5.152882 -1.174191 2.194839 46 1 0 3.064540 0.097231 -1.336307 47 1 0 7.280869 -0.447137 1.210455 48 1 0 5.210554 0.819833 -2.343006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447632 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599727 4.266360 6.292704 0.000000 5 N 5.073769 3.507210 6.083331 2.957229 0.000000 6 N 2.560109 5.326252 8.705822 3.094901 4.811221 7 N 5.960521 4.643847 6.400501 2.824450 1.353472 8 N 7.159345 4.714856 5.975910 4.773105 2.188169 9 N 9.347972 12.814220 15.748443 9.486945 11.059505 10 C 3.851013 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106909 6.372567 2.392343 3.829928 12 C 3.663062 2.940870 6.368567 2.407125 1.449637 13 C 5.014879 2.369897 4.133600 2.419628 2.855130 14 C 3.920847 4.114529 6.398567 2.824127 5.019519 15 C 1.745011 4.151600 7.839121 3.014472 4.311980 16 C 5.234327 1.352219 3.588364 3.734407 3.369820 17 C 6.251440 3.613587 3.610516 2.746004 3.612741 18 C 2.534319 6.247256 9.963067 4.362963 5.656503 19 C 6.542716 2.333202 2.343813 4.864702 4.395333 20 C 7.400207 4.108172 2.353828 4.133954 4.586042 21 C 5.943020 3.577847 5.813130 4.189379 1.340465 22 C 1.715535 6.006711 10.147153 5.111138 5.868181 23 C 7.497849 3.587439 1.341132 4.989542 4.889722 24 C 3.981576 7.622253 11.115917 5.148988 6.607331 25 C 7.097797 5.189499 6.301249 4.032845 2.089274 26 C 4.705541 8.724337 12.422927 6.530714 7.789616 27 C 4.968967 8.021215 11.039780 4.836129 6.610074 28 C 6.079533 9.992585 13.521732 7.446643 8.795504 29 C 6.287215 9.382399 12.256668 6.008146 7.765912 30 C 6.759386 10.288715 13.447102 7.223093 8.785663 31 C 8.190408 11.681609 14.707693 8.451544 10.023951 32 H 2.775224 2.359724 6.080345 3.304500 4.075689 33 H 3.334291 3.904267 7.419157 2.568788 2.075252 34 H 3.346347 2.317430 6.386274 3.352883 2.059637 35 H 4.388039 4.965865 6.944845 2.534703 5.202595 36 H 4.787526 3.923941 5.467593 3.116676 5.151461 37 H 3.827499 4.628432 7.092624 3.850437 5.928582 38 H 5.212847 4.584348 6.350541 0.972470 2.488775 39 H 6.458628 4.491694 4.493296 2.328693 3.847233 40 H 6.949115 2.570431 2.608404 5.836232 5.085650 41 H 8.353037 5.191088 2.597650 4.752837 5.391545 42 H 5.823229 3.153858 5.825010 4.845581 2.128019 43 H 2.452409 6.815823 11.105897 6.150696 6.683675 44 H 8.043789 6.191533 6.756482 4.633570 3.130130 45 H 4.439174 8.714825 12.667201 7.041133 8.081991 46 H 4.898319 7.387783 10.111644 3.882522 5.892261 47 H 6.780115 10.858914 14.518252 8.493399 9.731955 48 H 7.108275 9.845924 12.367103 6.148691 8.027074 6 7 8 9 10 6 N 0.000000 7 N 5.130412 0.000000 8 N 6.980270 2.254774 0.000000 9 N 7.612600 10.698677 12.768792 0.000000 10 C 3.203520 2.980903 4.424093 10.334667 0.000000 11 C 2.491470 4.471305 5.864696 10.046304 1.558367 12 C 3.551494 2.430230 3.603360 10.354047 1.549000 13 C 4.652256 3.361873 4.203358 11.780547 1.536038 14 C 3.034563 5.407055 6.926106 10.128075 2.553835 15 C 1.297455 4.929527 6.487759 8.869615 2.547015 16 C 5.509521 4.205700 4.390070 12.886125 2.574283 17 C 5.475846 3.643988 4.509521 12.167826 2.548439 18 C 1.379295 6.027229 7.802869 6.864821 4.411316 19 C 6.842396 5.099846 4.860422 14.184479 3.864204 20 C 6.815355 4.634447 4.967489 13.524033 3.842684 21 C 6.049435 2.199937 1.323639 12.301715 3.533941 22 C 2.314179 6.502376 7.985297 7.766084 4.791722 23 C 7.380690 5.253373 5.111314 14.449866 4.328415 24 C 2.458250 6.739027 8.670077 5.389328 5.516184 25 C 6.440837 1.321879 1.355371 11.803504 4.085033 26 C 3.736044 7.974636 9.821656 4.831790 6.818992 27 C 2.841439 6.462306 8.566818 4.832301 5.547223 28 C 4.873872 8.821472 10.748208 3.509339 7.912317 29 C 4.224031 7.476180 9.610402 3.509752 6.841435 30 C 5.069689 8.600155 10.652763 2.595174 7.922887 31 C 6.470819 9.731205 11.799454 1.160002 9.244390 32 H 3.327965 4.961007 5.978792 10.940196 2.140744 33 H 2.964175 2.720437 4.198897 9.368997 2.164732 34 H 3.991397 3.305040 3.917085 10.998418 2.197746 35 H 2.808514 5.334675 7.110552 9.347431 2.830022 36 H 4.068642 5.512384 6.830447 11.091851 2.771324 37 H 3.274997 6.411620 7.883655 10.194435 3.500353 38 H 3.769554 1.992458 4.082283 9.653259 1.934936 39 H 5.247118 3.539387 4.825743 11.464122 2.713513 40 H 7.577890 5.922803 5.388327 15.027510 4.725740 41 H 7.554830 5.217769 5.568704 13.929978 4.711417 42 H 6.375454 3.227746 2.152861 12.897794 3.925030 43 H 3.356744 7.350501 8.732717 7.730682 5.807869 44 H 7.161976 2.101102 2.150413 12.002115 4.923946 45 H 4.091008 8.431141 10.131623 5.633758 7.126141 46 H 2.472609 5.647227 7.818172 5.649925 4.744651 47 H 5.836509 9.802487 11.669791 3.492126 8.900162 48 H 4.856451 7.560757 9.749192 3.492491 7.154472 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495323 0.000000 16 C 3.166829 3.088446 1.393901 3.837527 4.492079 17 C 3.567255 3.638337 1.394849 3.628523 4.912769 18 C 3.672808 4.411988 5.890262 4.293294 2.217677 19 C 4.447710 4.387822 2.448947 4.860638 5.831851 20 C 4.744811 4.797878 2.438521 4.689572 6.168730 21 C 4.829818 2.528380 3.456444 6.032856 5.414212 22 C 3.915454 4.551339 6.182098 4.770534 2.436309 23 C 5.075544 5.073219 2.792477 5.193530 6.529442 24 C 4.941083 5.523956 7.021230 5.352802 3.585984 25 C 5.612395 3.475187 4.082789 6.531283 6.171786 26 C 6.160069 6.703434 8.326688 6.588510 4.722496 27 C 5.226074 5.710804 7.009153 5.442401 4.126576 28 C 7.353984 7.817158 9.424486 7.674122 5.972501 29 C 6.587464 6.981226 8.277665 6.710288 5.511265 30 C 7.538429 7.938887 9.403984 7.727844 6.302862 31 C 8.919136 9.262546 10.705732 9.041846 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624639 34 H 2.746493 1.088993 2.863169 4.224695 3.072733 35 H 2.167598 4.191684 3.541392 1.090545 2.755711 36 H 2.171107 4.245499 2.704239 1.092562 3.447522 37 H 2.163665 4.706018 4.018004 1.092473 2.726285 38 H 3.224505 2.424311 2.713552 3.780872 3.754882 39 H 3.755006 3.880099 2.130443 3.634377 4.939090 40 H 5.160536 5.068035 3.424298 5.641055 6.474508 41 H 5.625924 5.705836 3.422496 5.392477 7.024421 42 H 4.988063 2.864140 3.752879 6.272103 5.569384 43 H 4.950297 5.421936 7.181667 5.813773 3.495943 44 H 6.467501 4.458298 4.880760 7.254568 7.021124 45 H 6.338523 6.921042 8.607436 6.861632 4.845918 46 H 4.583206 5.063668 6.148126 4.728081 3.726664 47 H 8.289259 8.742845 10.415733 8.629938 6.866034 48 H 7.054669 7.380773 8.513491 7.064905 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796808 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512650 4.146246 6.839439 4.231982 4.779338 22 C 6.655688 7.280751 1.367527 8.011133 8.550960 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900717 7.769915 1.475711 9.254222 9.142751 25 C 4.684831 4.171938 7.311835 5.296247 4.834828 26 C 9.124261 9.134444 2.510007 10.489527 10.501686 27 C 8.074006 7.529429 2.484058 9.380448 8.907535 28 C 10.313602 10.123246 3.780473 11.671553 11.503345 29 C 9.392825 8.694990 3.763681 10.681042 10.061437 30 C 10.435251 9.928401 4.269682 11.759947 11.305616 31 C 11.783003 11.147788 5.704832 13.092678 12.514536 32 H 2.751526 3.851422 4.310060 3.981732 4.821663 33 H 4.138270 4.472275 3.620153 5.461277 5.724228 34 H 2.923652 4.159916 4.699416 4.202542 5.157464 35 H 4.563985 3.834170 4.110199 5.585847 4.990195 36 H 3.375093 3.006836 5.356553 4.162108 3.855511 37 H 4.556872 4.632058 4.321616 5.525383 5.585749 38 H 3.997448 2.872093 4.913252 5.045400 4.186476 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413924 4.632967 7.091057 4.060340 5.146427 43 H 7.572994 8.317815 2.212377 8.918181 9.575193 44 H 5.569299 4.710960 8.037664 6.064276 5.265050 45 H 9.262117 9.535483 2.740315 10.628003 10.875577 46 H 7.297125 6.558678 2.673346 8.561398 7.928422 47 H 11.252921 11.158228 4.654763 12.618530 12.536045 48 H 9.718194 8.765734 4.630847 10.952559 10.099861 21 22 23 24 25 21 C 0.000000 22 C 6.888185 0.000000 23 C 4.793358 8.844418 0.000000 24 C 7.843515 2.537864 9.783528 0.000000 25 C 2.091330 7.716190 5.337619 8.016059 0.000000 26 C 8.969217 3.031489 11.090753 1.400543 9.219343 27 C 7.912513 3.763497 9.721806 1.400290 7.723261 28 C 9.999773 4.411582 12.189339 2.421708 10.038467 29 C 9.060389 4.946476 10.952177 2.422041 8.678627 30 C 10.041780 5.207870 12.127891 2.794155 9.794227 31 C 11.273832 6.619062 13.399597 4.229327 10.874883 32 H 4.832752 4.221059 4.846769 5.693994 5.970477 33 H 3.238882 3.841722 6.110487 4.618077 3.884570 34 H 2.644493 4.519776 5.146229 5.958070 4.136263 35 H 6.343526 4.880732 5.735025 4.918785 6.513628 36 H 6.019821 5.791755 4.337321 6.413445 6.495752 37 H 6.910556 4.656952 5.955562 5.393423 7.551920 38 H 3.704531 5.656320 5.087188 5.589051 3.184292 39 H 4.595391 7.261739 3.369127 7.389948 4.182199 40 H 4.722688 8.516347 2.161401 9.973854 6.027009 41 H 5.583599 9.420755 2.144272 9.812073 5.308398 42 H 1.080324 6.936060 4.875493 8.214230 3.150689 43 H 7.627221 1.079887 9.814683 2.942653 8.520788 44 H 3.135597 8.553194 5.900964 8.606027 1.080414 45 H 9.184815 2.744474 11.344374 2.162216 9.659709 46 H 7.222716 4.025594 8.807582 2.146609 6.914291 47 H 10.899896 5.074692 13.184829 3.404348 11.001008 48 H 9.327794 5.884771 11.093455 3.405004 8.708117 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758135 4.829197 6.832898 6.067854 6.966367 34 H 7.024208 6.363433 8.231547 7.673567 8.518270 35 H 6.212563 4.762621 7.163976 5.943197 7.049090 36 H 7.669865 6.423337 8.738992 7.662040 8.736736 37 H 6.492407 5.654773 7.606882 6.901394 7.786410 38 H 6.948534 5.178359 7.790320 6.254794 7.490018 39 H 8.782989 6.971438 9.664036 8.044330 9.336835 40 H 11.151140 10.207651 12.381899 11.535505 12.558995 41 H 11.193819 9.449404 12.122712 10.524679 11.819564 42 H 9.271596 8.449219 10.384324 9.654694 10.559015 43 H 2.929377 4.299330 4.257792 5.300014 5.282800 44 H 9.813076 8.162681 10.524926 8.998955 10.153814 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280788 3.311165 0.000000 34 H 9.882596 2.593375 1.778220 0.000000 35 H 8.298433 3.058451 4.284256 4.731337 0.000000 36 H 10.024448 2.492508 4.744044 4.530420 1.775871 37 H 9.105298 2.474286 4.898215 4.856636 1.774414 38 H 8.657075 4.034873 2.572957 3.479161 3.481832 39 H 10.487248 4.307469 4.508504 4.617103 3.520620 40 H 13.918441 4.511656 6.141413 4.677975 6.461242 41 H 12.964920 5.797729 6.571339 6.157236 5.546269 42 H 11.839297 4.756532 3.631927 2.540548 6.742445 43 H 6.622697 5.156362 4.672031 5.294006 5.938836 44 H 11.139309 6.907507 4.774858 5.187931 7.120451 45 H 4.583610 6.828087 6.012604 7.076987 6.644777 46 H 4.597284 5.590123 4.284291 5.828497 3.961170 47 H 2.675854 8.947502 7.747381 9.089510 8.164014 48 H 2.675816 8.060174 6.518679 8.176644 6.188543 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980311 4.815876 0.000000 39 H 3.153416 4.692146 2.393190 0.000000 40 H 4.969720 6.178740 6.022914 4.948357 0.000000 41 H 4.520720 6.287309 4.733353 2.493877 4.298097 42 H 6.245865 7.042951 4.521948 5.253633 4.319438 43 H 6.830315 5.623548 6.644803 8.319552 9.356132 44 H 7.183495 8.308043 3.708116 4.556723 6.825975 45 H 7.949685 6.655012 7.500371 9.294677 11.201845 46 H 5.632008 5.100495 4.219852 5.944621 9.440910 47 H 9.706858 8.492777 8.836554 10.724856 13.291611 48 H 7.932537 7.349165 6.310270 8.009613 11.864309 41 42 43 44 45 41 H 0.000000 42 H 6.041428 0.000000 43 H 10.463955 7.607136 0.000000 44 H 5.538933 4.166622 9.360778 0.000000 45 H 11.637314 9.365304 2.295165 10.335176 0.000000 46 H 8.426309 7.828677 4.766032 7.323615 4.294959 47 H 13.175713 11.237843 4.714511 11.497733 2.454781 48 H 10.460257 10.015659 6.315945 8.905241 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974963650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553805084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000003534 -0.000002320 2 9 0.000000397 -0.000002288 -0.000000371 3 9 -0.000000436 0.000002032 0.000000446 4 8 -0.000000236 0.000001762 0.000000686 5 7 -0.000000020 -0.000000967 0.000003121 6 7 -0.000000264 -0.000000481 -0.000001519 7 7 0.000000016 0.000000590 0.000004264 8 7 0.000000368 -0.000000723 0.000005716 9 7 -0.000000488 0.000001905 -0.000000514 10 6 -0.000000079 0.000000150 0.000000254 11 6 0.000000068 -0.000000417 -0.000001784 12 6 0.000000361 -0.000001380 0.000001490 13 6 -0.000000144 0.000000741 0.000000383 14 6 -0.000000283 0.000001229 -0.000003047 15 6 0.000000396 -0.000001064 -0.000002019 16 6 0.000000268 -0.000000488 -0.000000107 17 6 -0.000000401 0.000002382 0.000000577 18 6 0.000000202 -0.000001479 -0.000001852 19 6 -0.000000130 -0.000000167 -0.000000089 20 6 -0.000000499 0.000002902 0.000000653 21 6 0.000000515 -0.000001686 0.000004360 22 6 0.000000545 -0.000003365 -0.000002124 23 6 -0.000000143 0.000001564 0.000000551 24 6 0.000000139 -0.000000858 -0.000001609 25 6 -0.000000016 0.000000576 0.000005484 26 6 0.000000304 -0.000001678 -0.000002041 27 6 -0.000000166 0.000000796 -0.000000851 28 6 0.000000125 -0.000001086 -0.000001900 29 6 -0.000000286 0.000001640 -0.000000557 30 6 -0.000000234 0.000000552 -0.000000912 31 6 0.000000015 0.000001439 -0.000000942 32 1 0.000000181 -0.000001445 -0.000002183 33 1 0.000000279 -0.000001461 0.000001645 34 1 0.000000445 -0.000002591 0.000001081 35 1 -0.000000487 0.000002188 -0.000002758 36 1 -0.000000384 0.000001700 -0.000003066 37 1 -0.000000163 0.000000708 -0.000004493 38 1 -0.000000253 0.000001813 0.000001903 39 1 -0.000000619 0.000003400 0.000000793 40 1 0.000000228 -0.000001159 -0.000000163 41 1 -0.000000712 0.000004255 0.000000969 42 1 0.000000533 -0.000002908 0.000003768 43 1 0.000000748 -0.000004396 -0.000002307 44 1 -0.000000169 0.000001650 0.000006632 45 1 0.000000484 -0.000003132 -0.000002610 46 1 -0.000000326 0.000001690 -0.000000464 47 1 0.000000274 -0.000001877 -0.000002184 48 1 -0.000000516 0.000002966 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000054 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 4.27D-11 DEPred=-2.06D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.53878213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00492 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.717859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700889 2.596249 2 9 0 -3.549673 -1.000743 1.766271 3 9 0 -6.991792 -0.957077 -1.399288 4 8 0 -0.814824 0.236774 -1.265391 5 7 0 -2.119577 2.019193 0.700773 6 7 0 1.555878 -1.052530 0.249817 7 7 0 -1.849182 2.725832 -0.421472 8 7 0 -3.659164 3.572177 0.623357 9 7 0 8.633505 0.989673 -1.670674 10 6 0 -1.514224 -0.222247 -0.134407 11 6 0 -0.878659 -1.580657 0.289013 12 6 0 -1.367555 0.817610 1.004271 13 6 0 -2.998775 -0.433039 -0.467701 14 6 0 -0.819000 -2.561785 -0.886268 15 6 0 0.489606 -1.408122 0.897897 16 6 0 -3.943030 -0.806591 0.487181 17 6 0 -3.470918 -0.247088 -1.766973 18 6 0 2.659173 -0.984099 1.074750 19 6 0 -5.286095 -0.988990 0.207896 20 6 0 -4.810050 -0.419448 -2.100332 21 6 0 -3.204236 2.529793 1.300480 22 6 0 2.417777 -1.300085 2.383188 23 6 0 -5.695330 -0.787498 -1.100853 24 6 0 3.954253 -0.573955 0.498319 25 6 0 -2.799536 3.644631 -0.422023 26 6 0 5.152424 -0.726659 1.207255 27 6 0 3.990776 -0.017027 -0.785935 28 6 0 6.357907 -0.324129 0.655491 29 6 0 5.190851 0.387006 -1.349291 30 6 0 6.380031 0.235811 -0.627372 31 6 0 7.626268 0.652441 -1.204464 32 1 0 -1.530053 -1.997430 1.061946 33 1 0 -0.313458 1.081790 1.108055 34 1 0 -1.735769 0.429443 1.952769 35 1 0 -0.160516 -2.178904 -1.666710 36 1 0 -1.815206 -2.714692 -1.308032 37 1 0 -0.436359 -3.526941 -0.546329 38 1 0 -1.012988 1.183520 -1.365893 39 1 0 -2.758180 0.034120 -2.532323 40 1 0 -5.982966 -1.275844 0.984918 41 1 0 -5.163928 -0.272662 -3.113428 42 1 0 -3.613658 2.120704 2.212686 43 1 0 3.102708 -1.306891 3.218040 44 1 0 -2.867077 4.390572 -1.200678 45 1 0 5.152886 -1.174220 2.194827 46 1 0 3.064534 0.097258 -1.336293 47 1 0 7.280872 -0.447160 1.210443 48 1 0 5.210545 0.819871 -2.342990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599732 4.266360 6.292705 0.000000 5 N 5.073784 3.507203 6.083331 2.957228 0.000000 6 N 2.560109 5.326252 8.705820 3.094898 4.811217 7 N 5.960536 4.643840 6.400498 2.824447 1.353472 8 N 7.159360 4.714853 5.975922 4.773107 2.188169 9 N 9.347973 12.814218 15.748441 9.486940 11.059495 10 C 3.851019 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372566 2.392343 3.829927 12 C 3.663076 2.940866 6.368567 2.407124 1.449637 13 C 5.014884 2.369896 4.133600 2.419628 2.855129 14 C 3.920841 4.114534 6.398565 2.824126 5.019518 15 C 1.745011 4.151603 7.839121 3.014472 4.311981 16 C 5.234333 1.352219 3.588365 3.734407 3.369815 17 C 6.251443 3.613587 3.610516 2.746005 3.612744 18 C 2.534319 6.247259 9.963067 4.362963 5.656507 19 C 6.542721 2.333202 2.343813 4.864703 4.395330 20 C 7.400210 4.108172 2.353828 4.133955 4.586044 21 C 5.943036 3.577844 5.813139 4.189381 1.340465 22 C 1.715535 6.006717 10.147155 5.111143 5.868194 23 C 7.497853 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622254 11.115916 5.148986 6.607330 25 C 7.097812 5.189493 6.301252 4.032845 2.089274 26 C 4.705541 8.724340 12.422927 6.530714 7.789622 27 C 4.968967 8.021211 11.039778 4.836124 6.610061 28 C 6.079533 9.992587 13.521731 7.446642 8.795507 29 C 6.287215 9.382395 12.256665 6.008140 7.765897 30 C 6.759386 10.288714 13.447100 7.223089 8.785657 31 C 8.190408 11.681607 14.707691 8.451540 10.023943 32 H 2.775223 2.359730 6.080345 3.304500 4.075689 33 H 3.334307 3.904264 7.419157 2.568787 2.075252 34 H 3.346362 2.317425 6.386274 3.352882 2.059637 35 H 4.388041 4.965864 6.944832 2.534695 5.202587 36 H 4.787517 3.923944 5.467593 3.116686 5.151466 37 H 3.827484 4.628447 7.092632 3.850433 5.928581 38 H 5.212856 4.584346 6.350541 0.972470 2.488774 39 H 6.458630 4.491694 4.493296 2.328694 3.847238 40 H 6.949120 2.570430 2.608405 5.836232 5.085645 41 H 8.353038 5.191087 2.597650 4.752838 5.391549 42 H 5.823244 3.153856 5.825021 4.845584 2.128019 43 H 2.452409 6.815830 11.105900 6.150701 6.683691 44 H 8.043804 6.191527 6.756484 4.633569 3.130130 45 H 4.439174 8.714832 12.667202 7.041135 8.082005 46 H 4.898318 7.387777 10.111641 3.882514 5.892239 47 H 6.780116 10.858918 14.518252 8.493398 9.731962 48 H 7.108274 9.845917 12.367099 6.148682 8.027051 6 7 8 9 10 6 N 0.000000 7 N 5.130408 0.000000 8 N 6.980266 2.254773 0.000000 9 N 7.612601 10.698667 12.768775 0.000000 10 C 3.203517 2.980901 4.424096 10.334663 0.000000 11 C 2.491470 4.471303 5.864699 10.046305 1.558366 12 C 3.551490 2.430230 3.603360 10.354039 1.549000 13 C 4.652254 3.361869 4.203364 11.780543 1.536038 14 C 3.034565 5.407052 6.926110 10.128080 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509520 4.205694 4.390072 12.886122 2.574282 17 C 5.475843 3.643989 4.509534 12.167823 2.548439 18 C 1.379295 6.027232 7.802870 6.864821 4.411317 19 C 6.842396 5.099841 4.860427 14.184477 3.864204 20 C 6.815352 4.634447 4.967504 13.524030 3.842684 21 C 6.049431 2.199937 1.323639 12.301700 3.533944 22 C 2.314179 6.502389 7.985309 7.766084 4.791727 23 C 7.380688 5.253370 5.111325 14.449863 4.328415 24 C 2.458250 6.739026 8.670073 5.389328 5.516184 25 C 6.440833 1.321879 1.355371 11.803489 4.085033 26 C 3.736044 7.974643 9.821660 4.831790 6.818994 27 C 2.841440 6.462292 8.566801 4.832301 5.547218 28 C 4.873872 8.821475 10.748207 3.509339 7.912317 29 C 4.224032 7.476164 9.610381 3.509752 6.841430 30 C 5.069689 8.600149 10.652751 2.595174 7.922884 31 C 6.470819 9.731196 11.799439 1.160001 9.244387 32 H 3.327965 4.961006 5.978796 10.940196 2.140744 33 H 2.964171 2.720437 4.198894 9.368989 2.164732 34 H 3.991395 3.305039 3.917085 10.998411 2.197746 35 H 2.808523 5.334664 7.110547 9.347444 2.830015 36 H 4.068646 5.512390 6.830458 11.091861 2.771330 37 H 3.274990 6.411616 7.883661 10.194429 3.500353 38 H 3.769551 1.992455 4.082284 9.653253 1.934936 39 H 5.247114 3.539391 4.825758 11.464118 2.713513 40 H 7.577890 5.922796 5.388329 15.027507 4.725740 41 H 7.554826 5.217771 5.568722 13.929974 4.711417 42 H 6.375450 3.227746 2.152861 12.897780 3.925033 43 H 3.356744 7.350519 8.732731 7.730682 5.807875 44 H 7.161971 2.101102 2.150413 12.002099 4.923946 45 H 4.091007 8.431156 10.131635 5.633758 7.126145 46 H 2.472611 5.647203 7.818146 5.649925 4.744643 47 H 5.836508 9.802495 11.669795 3.492126 8.900163 48 H 4.856452 7.560732 9.749161 3.492492 7.154464 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393900 3.837529 4.492081 17 C 3.567253 3.638339 1.394849 3.628517 4.912767 18 C 3.672808 4.411990 5.890263 4.293293 2.217677 19 C 4.447711 4.387821 2.448947 4.860639 5.831852 20 C 4.744809 4.797879 2.438521 4.689567 6.168728 21 C 4.829821 2.528380 3.456450 6.032859 5.414214 22 C 3.915454 4.551350 6.182101 4.770529 2.436309 23 C 5.075543 5.073219 2.792477 5.193528 6.529441 24 C 4.941083 5.523955 7.021229 5.352802 3.585983 25 C 5.612395 3.475188 4.082790 6.531283 6.171788 26 C 6.160068 6.703438 8.326688 6.588507 4.722495 27 C 5.226075 5.710794 7.009149 5.442408 4.126576 28 C 7.353983 7.817159 9.424486 7.674120 5.972500 29 C 6.587465 6.981215 8.277660 6.710296 5.511265 30 C 7.538429 7.938882 9.403982 7.727847 6.302862 31 C 8.919136 9.262539 10.705729 9.041850 7.719960 32 H 1.093361 2.820317 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624641 34 H 2.746493 1.088993 2.863169 4.224695 3.072735 35 H 2.167598 4.191679 3.541381 1.090545 2.755717 36 H 2.171108 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224505 2.424311 2.713552 3.780871 3.754883 39 H 3.755002 3.880102 2.130443 3.634370 4.939088 40 H 5.160537 5.068032 3.424298 5.641058 6.474509 41 H 5.625921 5.705838 3.422496 5.392470 7.024418 42 H 4.988067 2.864141 3.752886 6.272108 5.569386 43 H 4.950297 5.421949 7.181672 5.813768 3.495943 44 H 6.467501 4.458298 4.880761 7.254568 7.021125 45 H 6.338522 6.921052 8.607438 6.861625 4.845918 46 H 4.583208 5.063650 6.148121 4.728094 3.726664 47 H 8.289258 8.742850 10.415734 8.629934 6.866034 48 H 7.054671 7.380755 8.513485 7.064916 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512653 4.146258 6.839441 4.231986 4.779350 22 C 6.655692 7.280753 1.367527 8.011137 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900717 7.769914 1.475711 9.254222 9.142749 25 C 4.684828 4.171945 7.311838 5.296246 4.834835 26 C 9.124263 9.134443 2.510007 10.489528 10.501685 27 C 8.074003 7.529426 2.484058 9.380445 8.907532 28 C 10.313603 10.123244 3.780473 11.671554 11.503344 29 C 9.392821 8.694986 3.763681 10.681039 10.061434 30 C 10.435249 9.928398 4.269682 11.759945 11.305613 31 C 11.783000 11.147785 5.704832 13.092676 12.514532 32 H 2.751529 3.851420 4.310060 3.981734 4.821661 33 H 4.138268 4.472277 3.620157 5.461276 5.724230 34 H 2.923650 4.159918 4.699419 4.202540 5.157465 35 H 4.563978 3.834152 4.110208 5.585839 4.990178 36 H 3.375096 3.006838 5.356554 4.162109 3.855512 37 H 4.556883 4.632057 4.321604 5.525394 5.585750 38 H 3.997446 2.872095 4.913255 5.045399 4.186477 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413928 4.632979 7.091058 4.060347 5.146441 43 H 7.572999 8.317818 2.212377 8.918186 9.575196 44 H 5.569296 4.710967 8.037667 6.064274 5.265056 45 H 9.262121 9.535483 2.740315 10.628007 10.875576 46 H 7.297119 6.558673 2.673346 8.561393 7.928418 47 H 11.252922 11.158226 4.654763 12.618531 12.536043 48 H 9.718188 8.765728 4.630847 10.952554 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793367 8.844421 0.000000 24 C 7.843512 2.537864 9.783527 0.000000 25 C 2.091331 7.716203 5.337622 8.016057 0.000000 26 C 8.969221 3.031490 11.090753 1.400543 9.219348 27 C 7.912497 3.763497 9.721803 1.400290 7.723245 28 C 9.999773 4.411582 12.189339 2.421708 10.038469 29 C 9.060370 4.946475 10.952174 2.422041 8.678608 30 C 10.041770 5.207870 12.127889 2.794155 9.794217 31 C 11.273819 6.619062 13.399594 4.229327 10.874870 32 H 4.832757 4.221058 4.846768 5.693994 5.970478 33 H 3.238879 3.841736 6.110488 4.618076 3.884570 34 H 2.644493 4.519787 5.146229 5.958069 4.136263 35 H 6.343522 4.880737 5.735012 4.918795 6.513619 36 H 6.019830 5.791749 4.337321 6.413448 6.495760 37 H 6.910562 4.656935 5.955570 5.393412 7.551920 38 H 3.704532 5.656328 5.087188 5.589051 3.184291 39 H 4.595403 7.261741 3.369127 7.389946 4.182209 40 H 4.722689 8.516351 2.161401 9.973854 6.027005 41 H 5.583612 9.420755 2.144272 9.812070 5.308408 42 H 1.080324 6.936071 4.875503 8.214227 3.150689 43 H 7.627236 1.079887 9.814687 2.942653 8.520805 44 H 3.135597 8.553207 5.900966 8.606025 1.080414 45 H 9.184827 2.744476 11.344375 2.162216 9.659723 46 H 7.222691 4.025593 8.807578 2.146609 6.914265 47 H 10.899900 5.074692 13.184829 3.404348 11.001014 48 H 9.327767 5.884770 11.093450 3.405004 8.708087 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399914 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149489 8.073726 7.527957 8.391102 33 H 5.758141 4.829185 6.832901 6.067841 6.966361 34 H 7.024213 6.363424 8.231549 7.673557 8.518265 35 H 6.212570 4.762637 7.163983 5.943213 7.049102 36 H 7.669864 6.423349 8.738993 7.662054 8.736743 37 H 6.492390 5.654771 7.606867 6.901392 7.786401 38 H 6.948537 5.178351 7.790321 6.254784 7.490013 39 H 8.782988 6.971434 9.664034 8.044326 9.336832 40 H 11.151141 10.207648 12.381900 11.535502 12.558993 41 H 11.193816 9.449401 12.122710 10.524675 11.819561 42 H 9.271599 8.449204 10.384324 9.654676 10.559005 43 H 2.929379 4.299329 4.257793 5.300013 5.282800 44 H 9.813082 8.162665 10.524928 8.998935 10.153804 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280781 3.311167 0.000000 34 H 9.882590 2.593377 1.778220 0.000000 35 H 8.298445 3.058451 4.284255 4.731335 0.000000 36 H 10.024457 2.492503 4.744049 4.530422 1.775870 37 H 9.105291 2.474291 4.898213 4.856638 1.774414 38 H 8.657069 4.034873 2.572958 3.479161 3.481824 39 H 10.487244 4.307466 4.508507 4.617105 3.520599 40 H 13.918439 4.511658 6.141411 4.677972 6.461236 41 H 12.964917 5.797726 6.571341 6.157238 5.546249 42 H 11.839284 4.756537 3.631924 2.540548 6.742442 43 H 6.622697 5.156362 4.672047 5.294019 5.938841 44 H 11.139296 6.907509 4.774857 5.187931 7.120441 45 H 4.583610 6.828087 6.012617 7.076998 6.644780 46 H 4.597284 5.590125 4.284270 5.828481 3.961192 47 H 2.675855 8.947501 7.747387 9.089516 8.164019 48 H 2.675816 8.060175 6.518659 8.176629 6.188562 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815872 0.000000 39 H 3.153419 4.692140 2.393194 0.000000 40 H 4.969721 6.178754 6.022912 4.948357 0.000000 41 H 4.520719 6.287307 4.733355 2.493877 4.298097 42 H 6.245873 7.042960 4.521949 5.253645 4.319441 43 H 6.830309 5.623531 6.644813 8.319555 9.356136 44 H 7.183504 8.308043 3.708116 4.556733 6.825970 45 H 7.949678 6.654990 7.500378 9.294676 11.201849 46 H 5.632026 5.100501 4.219837 5.944617 9.440905 47 H 9.706856 8.492759 8.836556 10.724854 13.291613 48 H 7.932556 7.349169 6.310255 8.009608 11.864303 41 42 43 44 45 41 H 0.000000 42 H 6.041442 0.000000 43 H 10.463957 7.607149 0.000000 44 H 5.538943 4.166622 9.360795 0.000000 45 H 11.637312 9.365316 2.295168 10.335191 0.000000 46 H 8.426306 7.828655 4.766030 7.323588 4.294959 47 H 13.175710 11.237846 4.714513 11.497740 2.454781 48 H 10.460253 10.015633 6.315943 8.905210 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972832679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551674288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000003426 -0.000002367 2 9 0.000000359 -0.000002275 -0.000000408 3 9 -0.000000300 0.000002032 0.000000504 4 8 -0.000000303 0.000001650 0.000000577 5 7 0.000000214 -0.000000874 0.000003515 6 7 0.000000265 -0.000000381 -0.000001642 7 7 0.000000140 0.000000538 0.000003996 8 7 0.000000225 -0.000000955 0.000005739 9 7 -0.000000362 0.000001939 -0.000000588 10 6 0.000000022 0.000000141 0.000000142 11 6 0.000000048 -0.000000383 -0.000001804 12 6 0.000000240 -0.000001310 0.000001540 13 6 -0.000000133 0.000000690 0.000000031 14 6 -0.000000282 0.000001092 -0.000003168 15 6 0.000000014 -0.000001389 -0.000001701 16 6 0.000000027 -0.000000637 0.000000071 17 6 -0.000000356 0.000002449 0.000000709 18 6 0.000000231 -0.000001501 -0.000001824 19 6 0.000000148 -0.000000156 0.000000159 20 6 -0.000000489 0.000002894 0.000000700 21 6 0.000000329 -0.000001555 0.000004112 22 6 0.000000596 -0.000003258 -0.000002218 23 6 -0.000000365 0.000001608 0.000000258 24 6 0.000000173 -0.000000810 -0.000001481 25 6 -0.000000105 0.000000729 0.000005825 26 6 0.000000160 -0.000001811 -0.000002086 27 6 -0.000000203 0.000000925 -0.000000818 28 6 0.000000081 -0.000001135 -0.000001585 29 6 -0.000000367 0.000001575 -0.000000616 30 6 -0.000000137 0.000000675 -0.000001188 31 6 -0.000000162 0.000001370 -0.000000806 32 1 0.000000221 -0.000001372 -0.000002197 33 1 0.000000308 -0.000001514 0.000001628 34 1 0.000000486 -0.000002567 0.000001081 35 1 -0.000000449 0.000002195 -0.000002710 36 1 -0.000000372 0.000001763 -0.000003046 37 1 -0.000000228 0.000000703 -0.000004461 38 1 -0.000000302 0.000001808 0.000001929 39 1 -0.000000553 0.000003425 0.000000824 40 1 0.000000182 -0.000001192 -0.000000195 41 1 -0.000000748 0.000004257 0.000000957 42 1 0.000000613 -0.000002823 0.000003733 43 1 0.000000716 -0.000004397 -0.000002379 44 1 -0.000000112 0.000001632 0.000006607 45 1 0.000000484 -0.000003066 -0.000002666 46 1 -0.000000282 0.000001619 -0.000000472 47 1 0.000000329 -0.000001830 -0.000002167 48 1 -0.000000494 0.000002910 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006607 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000059 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 2.27D-12 DEPred=-7.72D-12 R=-2.95D-01 Trust test=-2.95D-01 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00251 0.00334 0.00459 0.00495 0.00665 Eigenvalues --- 0.00688 0.00918 0.01234 0.01486 0.01624 Eigenvalues --- 0.01690 0.01879 0.01994 0.02085 0.02104 Eigenvalues --- 0.02149 0.02163 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02219 0.02243 0.02252 0.02256 Eigenvalues --- 0.02275 0.02284 0.02292 0.02338 0.02473 Eigenvalues --- 0.02519 0.02699 0.03280 0.03760 0.03888 Eigenvalues --- 0.05014 0.05260 0.05389 0.05616 0.05638 Eigenvalues --- 0.05709 0.06002 0.06597 0.06626 0.06868 Eigenvalues --- 0.07683 0.08436 0.08557 0.09318 0.12383 Eigenvalues --- 0.14545 0.15363 0.15482 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16105 0.16214 0.16442 0.16935 Eigenvalues --- 0.17866 0.19533 0.21012 0.21917 0.22141 Eigenvalues --- 0.22821 0.22951 0.23285 0.23920 0.24103 Eigenvalues --- 0.24292 0.24746 0.24851 0.25011 0.25258 Eigenvalues --- 0.25642 0.25912 0.26153 0.26661 0.27324 Eigenvalues --- 0.28560 0.29009 0.29868 0.31211 0.32271 Eigenvalues --- 0.32693 0.33201 0.34162 0.34515 0.34525 Eigenvalues --- 0.34601 0.34668 0.34823 0.35052 0.35093 Eigenvalues --- 0.35490 0.35521 0.35563 0.35634 0.35664 Eigenvalues --- 0.35756 0.35865 0.36058 0.36127 0.36373 Eigenvalues --- 0.36593 0.40503 0.41677 0.42109 0.42596 Eigenvalues --- 0.43056 0.43605 0.44319 0.46031 0.46501 Eigenvalues --- 0.46752 0.46932 0.47556 0.47833 0.48014 Eigenvalues --- 0.48285 0.49143 0.49655 0.50203 0.52337 Eigenvalues --- 0.52533 0.53615 0.55430 0.56465 0.61635 Eigenvalues --- 0.64343 0.65591 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.95703278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50936222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 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2.11084 A59 2.25130 -0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10183 -0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02789 -0.00000 0.00000 -0.00000 -0.00000 -1.02789 D11 1.05852 0.00000 0.00000 -0.00000 -0.00000 1.05851 D12 3.12160 -0.00000 0.00000 -0.00000 -0.00000 3.12159 D13 1.97350 -0.00000 0.00000 -0.00001 -0.00001 1.97349 D14 -2.22329 -0.00000 0.00000 -0.00001 -0.00001 -2.22329 D15 -0.16021 -0.00000 0.00000 -0.00001 -0.00001 -0.16021 D16 -0.01597 0.00000 0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 0.00000 0.00000 0.00000 0.00000 3.13219 D18 -3.02905 0.00000 0.00000 0.00001 0.00001 -3.02905 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D21 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13792 D22 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D25 3.13555 -0.00000 0.00000 -0.00000 -0.00000 3.13555 D26 0.01435 -0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D30 -0.92145 -0.00000 0.00000 -0.00000 -0.00000 -0.92145 D31 1.25031 0.00000 0.00000 -0.00000 -0.00000 1.25030 D32 -2.98723 -0.00000 0.00000 -0.00000 -0.00000 -2.98724 D33 -2.99227 -0.00000 0.00000 -0.00000 -0.00000 -2.99227 D34 -0.82051 0.00000 0.00000 -0.00000 -0.00000 -0.82052 D35 1.22513 -0.00000 0.00000 -0.00000 -0.00000 1.22513 D36 1.17458 -0.00000 0.00000 -0.00000 -0.00000 1.17458 D37 -2.93685 0.00000 0.00000 -0.00000 -0.00000 -2.93685 D38 -0.89120 -0.00000 0.00000 -0.00000 -0.00000 -0.89121 D39 1.23003 0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 -0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 -0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 -0.00000 0.00000 0.00000 0.00000 1.20069 D44 -0.90652 0.00000 0.00000 0.00000 0.00000 -0.90652 D45 -0.88812 0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20371 0.00000 0.00000 0.00000 0.00000 1.20371 D48 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D49 0.06330 -0.00000 0.00000 -0.00001 -0.00001 0.06329 D50 1.14851 -0.00000 0.00000 -0.00000 -0.00000 1.14850 D51 -1.99959 -0.00000 0.00000 -0.00001 -0.00001 -1.99960 D52 -0.97019 0.00000 0.00000 -0.00000 -0.00000 -0.97020 D53 2.16489 0.00000 0.00000 -0.00001 -0.00001 2.16489 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98384 -0.00000 0.00000 0.00000 0.00000 -0.98383 D56 -3.07148 -0.00000 0.00000 0.00000 0.00000 -3.07148 D57 -1.07261 0.00000 0.00000 0.00000 0.00000 -1.07260 D58 3.10818 0.00000 0.00000 0.00000 0.00000 3.10819 D59 1.02054 0.00000 0.00000 0.00000 0.00000 1.02054 D60 -3.12418 -0.00000 0.00000 0.00000 0.00000 -3.12418 D61 1.05661 -0.00000 0.00000 0.00000 0.00000 1.05661 D62 -1.03104 -0.00000 0.00000 0.00000 0.00000 -1.03103 D63 1.92994 -0.00000 0.00000 -0.00002 -0.00002 1.92993 D64 -1.22240 -0.00000 0.00000 -0.00001 -0.00001 -1.22241 D65 -2.17094 -0.00000 0.00000 -0.00002 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3.13450 D84 -0.00673 0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92625 -0.00000 0.00000 -0.00003 -0.00003 -2.92628 D90 0.21697 -0.00000 0.00000 -0.00003 -0.00003 0.21694 D91 0.23000 -0.00000 0.00000 -0.00003 -0.00003 0.22996 D92 -2.90997 -0.00000 0.00000 -0.00003 -0.00003 -2.91001 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 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 0.000030 0.000004 NO Predicted change in Energy=-1.592248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700864 2.596251 2 9 0 -3.549676 -1.000768 1.766261 3 9 0 -6.991786 -0.957078 -1.399307 4 8 0 -0.814823 0.236791 -1.265381 5 7 0 -2.119590 2.019191 0.700793 6 7 0 1.555882 -1.052528 0.249815 7 7 0 -1.849193 2.725841 -0.421445 8 7 0 -3.659190 3.572163 0.623378 9 7 0 8.633517 0.989630 -1.670693 10 6 0 -1.514225 -0.222240 -0.134402 11 6 0 -0.878656 -1.580651 0.289011 12 6 0 -1.367564 0.817610 1.004284 13 6 0 -2.998774 -0.433035 -0.467703 14 6 0 -0.818993 -2.561774 -0.886274 15 6 0 0.489609 -1.408114 0.897896 16 6 0 -3.943030 -0.806604 0.487172 17 6 0 -3.470914 -0.247070 -1.766973 18 6 0 2.659175 -0.984088 1.074749 19 6 0 -5.286093 -0.989004 0.207881 20 6 0 -4.810044 -0.419431 -2.100339 21 6 0 -3.204258 2.529777 1.300495 22 6 0 2.417776 -1.300061 2.383190 23 6 0 -5.695325 -0.787498 -1.100867 24 6 0 3.954258 -0.573954 0.498316 25 6 0 -2.799554 3.644633 -0.421995 26 6 0 5.152423 -0.726620 1.207269 27 6 0 3.990789 -0.017074 -0.785958 28 6 0 6.357908 -0.324101 0.655502 29 6 0 5.190865 0.386947 -1.349318 30 6 0 6.380040 0.235790 -0.627383 31 6 0 7.626279 0.652408 -1.204479 32 1 0 -1.530048 -1.997429 1.061941 33 1 0 -0.313468 1.081793 1.108074 34 1 0 -1.735780 0.429434 1.952778 35 1 0 -0.160509 -2.178888 -1.666714 36 1 0 -1.815199 -2.714679 -1.308041 37 1 0 -0.436352 -3.526930 -0.546339 38 1 0 -1.012990 1.183537 -1.365876 39 1 0 -2.758175 0.034150 -2.532319 40 1 0 -5.982966 -1.275871 0.984897 41 1 0 -5.163920 -0.272633 -3.113434 42 1 0 -3.613683 2.120678 2.212695 43 1 0 3.102706 -1.306861 3.218044 44 1 0 -2.867095 4.390580 -1.200645 45 1 0 5.152880 -1.174143 2.194858 46 1 0 3.064551 0.097182 -1.336330 47 1 0 7.280868 -0.447102 1.210468 48 1 0 5.210565 0.819773 -2.343034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599721 4.266360 6.292705 0.000000 5 N 5.073765 3.507210 6.083329 2.957229 0.000000 6 N 2.560109 5.326257 8.705822 3.094900 4.811230 7 N 5.960516 4.643847 6.400498 2.824450 1.353472 8 N 7.159342 4.714857 5.975908 4.773106 2.188169 9 N 9.347974 12.814232 15.748442 9.486947 11.059532 10 C 3.851010 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106909 6.372568 2.392343 3.829928 12 C 3.663058 2.940870 6.368566 2.407125 1.449637 13 C 5.014880 2.369897 4.133600 2.419628 2.855129 14 C 3.920849 4.114524 6.398564 2.824129 5.019519 15 C 1.745011 4.151603 7.839123 3.014469 4.311982 16 C 5.234331 1.352219 3.588364 3.734407 3.369819 17 C 6.251440 3.613587 3.610516 2.746004 3.612739 18 C 2.534319 6.247264 9.963069 4.362960 5.656512 19 C 6.542720 2.333202 2.343813 4.864703 4.395332 20 C 7.400209 4.108172 2.353828 4.133954 4.586040 21 C 5.943018 3.577849 5.813128 4.189380 1.340465 22 C 1.715535 6.006718 10.147156 5.111133 5.868185 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622262 11.115918 5.148987 6.607346 25 C 7.097792 5.189499 6.301245 4.032846 2.089274 26 C 4.705540 8.724342 12.422929 6.530710 7.789619 27 C 4.968969 8.021227 11.039780 4.836134 6.610108 28 C 6.079533 9.992592 13.521732 7.446641 8.795513 29 C 6.287217 9.382412 12.256667 6.008151 7.765947 30 C 6.759386 10.288725 13.447101 7.223094 8.785686 31 C 8.190409 11.681620 14.707692 8.451547 10.023977 32 H 2.775225 2.359724 6.080350 3.304500 4.075687 33 H 3.334284 3.904268 7.419156 2.568787 2.075252 34 H 3.346346 2.317431 6.386274 3.352882 2.059637 35 H 4.388046 4.965857 6.944831 2.534700 5.202591 36 H 4.787524 3.923931 5.467590 3.116689 5.151465 37 H 3.827499 4.628434 7.092630 3.850436 5.928582 38 H 5.212842 4.584348 6.350539 0.972470 2.488775 39 H 6.458627 4.491694 4.493296 2.328694 3.847231 40 H 6.949121 2.570431 2.608404 5.836232 5.085649 41 H 8.353038 5.191087 2.597651 4.752838 5.391542 42 H 5.823228 3.153859 5.825009 4.845582 2.128019 43 H 2.452408 6.815831 11.105901 6.150690 6.683678 44 H 8.043784 6.191533 6.756478 4.633570 3.130130 45 H 4.439173 8.714829 12.667204 7.041127 8.081982 46 H 4.898320 7.387798 10.111643 3.882533 5.892308 47 H 6.780115 10.858920 14.518253 8.493395 9.731957 48 H 7.108277 9.845938 12.367101 6.148699 8.027120 6 7 8 9 10 6 N 0.000000 7 N 5.130420 0.000000 8 N 6.980279 2.254774 0.000000 9 N 7.612600 10.698704 12.768825 0.000000 10 C 3.203522 2.980903 4.424093 10.334674 0.000000 11 C 2.491470 4.471305 5.864696 10.046304 1.558367 12 C 3.551503 2.430230 3.603360 10.354068 1.549000 13 C 4.652257 3.361871 4.203358 11.780550 1.536038 14 C 3.034560 5.407056 6.926106 10.128067 2.553836 15 C 1.297454 4.929528 6.487762 8.869615 2.547015 16 C 5.509524 4.205699 4.390070 12.886131 2.574282 17 C 5.475845 3.643985 4.509520 12.167825 2.548439 18 C 1.379295 6.027235 7.802878 6.864822 4.411318 19 C 6.842398 5.099844 4.860422 14.184484 3.864204 20 C 6.815355 4.634443 4.967486 13.524030 3.842684 21 C 6.049444 2.199937 1.323639 12.301745 3.533942 22 C 2.314179 6.502377 7.985301 7.766086 4.791722 23 C 7.380691 5.253370 5.111312 14.449866 4.328415 24 C 2.458250 6.739039 8.670093 5.389329 5.516188 25 C 6.440845 1.321879 1.355371 11.803534 4.085033 26 C 3.736046 7.974636 9.821659 4.831790 6.818993 27 C 2.841437 6.462340 8.566856 4.832301 5.547233 28 C 4.873874 8.821478 10.748217 3.509340 7.912320 29 C 4.224029 7.476216 9.610443 3.509752 6.841444 30 C 5.069689 8.600177 10.652790 2.595174 7.922893 31 C 6.470819 9.731230 11.799484 1.160002 9.244397 32 H 3.327965 4.961006 5.978791 10.940195 2.140744 33 H 2.964187 2.720437 4.198896 9.369023 2.164732 34 H 3.991407 3.305040 3.917085 10.998440 2.197746 35 H 2.808517 5.334672 7.110547 9.347428 2.830017 36 H 4.068642 5.512392 6.830451 11.091848 2.771329 37 H 3.274985 6.411620 7.883657 10.194411 3.500354 38 H 3.769556 1.992458 4.082284 9.653270 1.934936 39 H 5.247117 3.539384 4.825742 11.464118 2.713513 40 H 7.577893 5.922802 5.388327 15.027516 4.725740 41 H 7.554828 5.217765 5.568701 13.929971 4.711417 42 H 6.375464 3.227746 2.152861 12.897825 3.925030 43 H 3.356744 7.350502 8.732720 7.730685 5.807869 44 H 7.161982 2.101102 2.150413 12.002145 4.923946 45 H 4.091012 8.431130 10.131611 5.633758 7.126139 46 H 2.472604 5.647277 7.818224 5.649925 4.744665 47 H 5.836511 9.802486 11.669792 3.492126 8.900163 48 H 4.856448 7.560806 9.749246 3.492492 7.154484 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075415 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166829 3.088446 1.393901 3.837523 4.492081 17 C 3.567256 3.638336 1.394849 3.628522 4.912769 18 C 3.672808 4.411996 5.890264 4.293292 2.217677 19 C 4.447711 4.387822 2.448947 4.860634 5.831853 20 C 4.744812 4.797877 2.438521 4.689571 6.168730 21 C 4.829819 2.528380 3.456445 6.032855 5.414215 22 C 3.915454 4.551342 6.182099 4.770534 2.436309 23 C 5.075545 5.073218 2.792477 5.193527 6.529443 24 C 4.941083 5.523969 7.021233 5.352798 3.585984 25 C 5.612395 3.475188 4.082788 6.531284 6.171787 26 C 6.160071 6.703438 8.326688 6.588514 4.722497 27 C 5.226071 5.710832 7.009158 5.442386 4.126574 28 C 7.353985 7.817166 9.424488 7.674123 5.972502 29 C 6.587462 6.981254 8.277670 6.710273 5.511264 30 C 7.538428 7.938906 9.403988 7.727837 6.302862 31 C 8.919135 9.262566 10.705736 9.041838 7.719960 32 H 1.093361 2.820314 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746493 1.088993 2.863169 4.224694 3.072737 35 H 2.167598 4.191683 3.541381 1.090545 2.755716 36 H 2.171107 4.245501 2.704240 1.092562 3.447522 37 H 2.163664 4.706018 4.018006 1.092473 2.726280 38 H 3.224505 2.424311 2.713551 3.780874 3.754880 39 H 3.755007 3.880098 2.130443 3.634379 4.939089 40 H 5.160536 5.068034 3.424298 5.641050 6.474510 41 H 5.625925 5.705834 3.422496 5.392476 7.024420 42 H 4.988063 2.864140 3.752879 6.272102 5.569387 43 H 4.950296 5.421939 7.181669 5.813773 3.495943 44 H 6.467501 4.458298 4.880759 7.254569 7.021124 45 H 6.338527 6.921036 8.607435 6.861645 4.845921 46 H 4.583201 5.063707 6.148134 4.728055 3.726661 47 H 8.289261 8.742848 10.415734 8.629943 6.866036 48 H 7.054666 7.380808 8.513498 7.064884 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796807 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512651 4.146245 6.839449 4.231982 4.779336 22 C 6.655692 7.280750 1.367527 8.011138 8.550961 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769915 1.475711 9.254226 9.142750 25 C 4.684830 4.171935 7.311842 5.296245 4.834824 26 C 9.124264 9.134442 2.510007 10.489530 10.501685 27 C 8.074014 7.529429 2.484058 9.380453 8.907533 28 C 10.313606 10.123244 3.780473 11.671556 11.503344 29 C 9.392833 8.694989 3.763681 10.681047 10.061435 30 C 10.435257 9.928400 4.269683 11.759951 11.305614 31 C 11.783009 11.147787 5.704833 13.092682 12.514533 32 H 2.751528 3.851426 4.310060 3.981735 4.821667 33 H 4.138270 4.472274 3.620164 5.461277 5.724228 34 H 2.923652 4.159916 4.699427 4.202542 5.157464 35 H 4.563974 3.834157 4.110205 5.585834 4.990180 36 H 3.375086 3.006844 5.356552 4.162100 3.855516 37 H 4.556875 4.632062 4.321604 5.525387 5.585754 38 H 3.997447 2.872091 4.913253 5.045399 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413924 4.632967 7.091068 4.060340 5.146426 43 H 7.572999 8.317815 2.212378 8.918187 9.575194 44 H 5.569298 4.710958 8.037670 6.064274 5.265046 45 H 9.262119 9.535482 2.740315 10.628006 10.875577 46 H 7.297135 6.558679 2.673345 8.561404 7.928420 47 H 11.252924 11.158226 4.654763 12.618532 12.536043 48 H 9.718203 8.765733 4.630847 10.952564 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888190 0.000000 23 C 4.793357 8.844421 0.000000 24 C 7.843531 2.537865 9.783529 0.000000 25 C 2.091330 7.716191 5.337616 8.016073 0.000000 26 C 8.969221 3.031488 11.090755 1.400543 9.219344 27 C 7.912549 3.763499 9.721807 1.400290 7.723297 28 C 9.999783 4.411581 12.189340 2.421708 10.038475 29 C 9.060427 4.946478 10.952178 2.422041 8.678667 30 C 10.041806 5.207872 12.127892 2.794155 9.794251 31 C 11.273861 6.619064 13.399597 4.229328 10.874911 32 H 4.832751 4.221059 4.846773 5.693994 5.970476 33 H 3.238881 3.841724 6.110487 4.618093 3.884570 34 H 2.644493 4.519783 5.146229 5.958085 4.136263 35 H 6.343522 4.880739 5.735010 4.918788 6.513623 36 H 6.019823 5.791753 4.337318 6.413443 6.495759 37 H 6.910557 4.656945 5.955568 5.393406 7.551920 38 H 3.704532 5.656317 5.087187 5.589055 3.184292 39 H 4.595390 7.261737 3.369126 7.389946 4.182196 40 H 4.722688 8.516354 2.161401 9.973859 6.027007 41 H 5.583597 9.420754 2.144272 9.812070 5.308394 42 H 1.080324 6.936067 4.875492 8.214248 3.150689 43 H 7.627226 1.079887 9.814687 2.942654 8.520790 44 H 3.135597 8.553195 5.900960 8.606040 1.080414 45 H 9.184806 2.744471 11.344376 2.162216 9.659697 46 H 7.222764 4.025598 8.807584 2.146609 6.914343 47 H 10.899899 5.074691 13.184830 3.404349 11.001007 48 H 9.327844 5.884774 11.093455 3.405005 8.708171 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149486 8.073728 7.527955 8.391101 33 H 5.758139 4.829233 6.832907 6.067889 6.966390 34 H 7.024214 6.363461 8.231557 7.673595 8.518290 35 H 6.212576 4.762609 7.163985 5.943186 7.049089 36 H 7.669870 6.423327 8.738996 7.662031 8.736733 37 H 6.492402 5.654740 7.606873 6.901361 7.786388 38 H 6.948532 5.178376 7.790320 6.254810 7.490026 39 H 8.782986 6.971435 9.664033 8.044327 9.336831 40 H 11.151144 10.207658 12.381904 11.535512 12.559000 41 H 11.193816 9.449400 12.122709 10.524673 11.819559 42 H 9.271602 8.449254 10.384336 9.654731 10.559041 43 H 2.929375 4.299335 4.257791 5.300019 5.282803 44 H 9.813076 8.162717 10.524932 8.998995 10.153838 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280812 3.311163 0.000000 34 H 9.882618 2.593373 1.778220 0.000000 35 H 8.298431 3.058451 4.284260 4.731337 0.000000 36 H 10.024445 2.492504 4.744049 4.530419 1.775870 37 H 9.105275 2.474289 4.898214 4.856636 1.774414 38 H 8.657085 4.034872 2.572958 3.479162 3.481829 39 H 10.487244 4.307472 4.508504 4.617103 3.520608 40 H 13.918447 4.511658 6.141413 4.677975 6.461230 41 H 12.964914 5.797733 6.571338 6.157236 5.546254 42 H 11.839326 4.756530 3.631926 2.540548 6.742440 43 H 6.622700 5.156362 4.672032 5.294012 5.938843 44 H 11.139338 6.907507 4.774858 5.187931 7.120446 45 H 4.583610 6.828091 6.012596 7.076984 6.644799 46 H 4.597284 5.590120 4.284341 5.828533 3.961143 47 H 2.675855 8.947504 7.747384 9.089515 8.164028 48 H 2.675816 8.060171 6.518722 8.176679 6.188523 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815875 0.000000 39 H 3.153430 4.692150 2.393188 0.000000 40 H 4.969710 6.178744 6.022913 4.948357 0.000000 41 H 4.520727 6.287315 4.733351 2.493877 4.298097 42 H 6.245863 7.042953 4.521948 5.253632 4.319438 43 H 6.830313 5.623541 6.644800 8.319550 9.356139 44 H 7.183504 8.308044 3.708117 4.556720 6.825973 45 H 7.949697 6.655020 7.500363 9.294674 11.201849 46 H 5.631990 5.100450 4.219879 5.944619 9.440918 47 H 9.706865 8.492774 8.836551 10.724852 13.291616 48 H 7.932523 7.349123 6.310293 8.009610 11.864316 41 42 43 44 45 41 H 0.000000 42 H 6.041426 0.000000 43 H 10.463955 7.607143 0.000000 44 H 5.538928 4.166622 9.360778 0.000000 45 H 11.637313 9.365297 2.295156 10.335163 0.000000 46 H 8.426304 7.828724 4.766038 7.323667 4.294959 47 H 13.175710 11.237847 4.714509 11.497730 2.454780 48 H 10.460249 10.015706 6.315951 8.905297 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970259156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549100679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000003548 -0.000002327 2 9 0.000000407 -0.000002276 -0.000000341 3 9 -0.000000410 0.000002027 0.000000453 4 8 -0.000000325 0.000001724 0.000000644 5 7 0.000000300 -0.000000770 0.000002752 6 7 -0.000000192 -0.000000492 -0.000001500 7 7 -0.000000355 0.000000552 0.000004403 8 7 0.000000142 -0.000000413 0.000005634 9 7 -0.000000379 0.000001980 -0.000000566 10 6 -0.000000007 0.000000134 0.000000307 11 6 0.000000069 -0.000000369 -0.000001746 12 6 0.000000257 -0.000001232 0.000001479 13 6 -0.000000085 0.000000689 0.000000299 14 6 -0.000000277 0.000001193 -0.000003092 15 6 0.000000416 -0.000001066 -0.000002029 16 6 0.000000167 -0.000000518 -0.000000001 17 6 -0.000000476 0.000002408 0.000000502 18 6 0.000000053 -0.000001504 -0.000001839 19 6 -0.000000176 -0.000000113 -0.000000178 20 6 -0.000000568 0.000002834 0.000000716 21 6 0.000000607 -0.000001965 0.000004499 22 6 0.000000574 -0.000003372 -0.000002095 23 6 -0.000000036 0.000001603 0.000000558 24 6 0.000000068 -0.000000849 -0.000001669 25 6 0.000000433 0.000000266 0.000005472 26 6 0.000000535 -0.000001777 -0.000002092 27 6 -0.000000145 0.000001014 -0.000000965 28 6 0.000000166 -0.000001029 -0.000002172 29 6 -0.000000101 0.000001640 -0.000000347 30 6 -0.000000079 0.000000601 -0.000000950 31 6 -0.000000466 0.000001248 -0.000000709 32 1 0.000000174 -0.000001451 -0.000002145 33 1 0.000000272 -0.000001492 0.000001644 34 1 0.000000441 -0.000002606 0.000001108 35 1 -0.000000445 0.000002184 -0.000002745 36 1 -0.000000403 0.000001739 -0.000003078 37 1 -0.000000200 0.000000706 -0.000004492 38 1 -0.000000237 0.000001863 0.000001915 39 1 -0.000000577 0.000003366 0.000000783 40 1 0.000000241 -0.000001143 -0.000000163 41 1 -0.000000705 0.000004232 0.000000977 42 1 0.000000456 -0.000002894 0.000003943 43 1 0.000000763 -0.000004403 -0.000002321 44 1 -0.000000217 0.000001678 0.000006634 45 1 0.000000470 -0.000003226 -0.000002571 46 1 -0.000000331 0.000001722 -0.000000424 47 1 0.000000204 -0.000001921 -0.000002215 48 1 -0.000000554 0.000003025 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000689 RMS 0.000000149 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 159 DE= -2.86D-11 DEPred=-1.59D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00258 0.00338 0.00465 0.00503 0.00613 Eigenvalues --- 0.00726 0.00946 0.01233 0.01481 0.01643 Eigenvalues --- 0.01713 0.01828 0.01921 0.02022 0.02101 Eigenvalues --- 0.02150 0.02154 0.02164 0.02195 0.02207 Eigenvalues --- 0.02213 0.02216 0.02241 0.02248 0.02265 Eigenvalues --- 0.02276 0.02286 0.02288 0.02334 0.02471 Eigenvalues --- 0.02515 0.02557 0.02714 0.03747 0.03895 Eigenvalues --- 0.04995 0.05268 0.05376 0.05616 0.05651 Eigenvalues --- 0.05710 0.06029 0.06530 0.06627 0.06917 Eigenvalues --- 0.07645 0.08427 0.08540 0.09317 0.12374 Eigenvalues --- 0.14538 0.15339 0.15483 0.15890 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16023 Eigenvalues --- 0.16030 0.16105 0.16214 0.16446 0.16874 Eigenvalues --- 0.17456 0.19410 0.21291 0.21917 0.22141 Eigenvalues --- 0.22822 0.22955 0.23283 0.23920 0.24123 Eigenvalues --- 0.24258 0.24729 0.24852 0.25007 0.25253 Eigenvalues --- 0.25512 0.25899 0.26155 0.26581 0.27271 Eigenvalues --- 0.28554 0.29011 0.29847 0.31211 0.32273 Eigenvalues --- 0.32702 0.33192 0.34161 0.34515 0.34525 Eigenvalues --- 0.34602 0.34667 0.34823 0.35054 0.35083 Eigenvalues --- 0.35490 0.35523 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35865 0.36059 0.36127 0.36374 Eigenvalues --- 0.36599 0.40512 0.41676 0.42146 0.42596 Eigenvalues --- 0.43063 0.43617 0.44330 0.46032 0.46512 Eigenvalues --- 0.46755 0.46931 0.47553 0.47833 0.48025 Eigenvalues --- 0.48285 0.49145 0.49666 0.50205 0.52401 Eigenvalues --- 0.52564 0.53614 0.55431 0.56465 0.61638 Eigenvalues --- 0.64334 0.65593 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.76160082D-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= 2.57570061D-03 Quartic linear search produced a step of -0.24482. Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 -0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 -0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 -0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 -0.00000 0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 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-3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.414852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700885 2.596246 2 9 0 -3.549676 -1.000749 1.766269 3 9 0 -6.991789 -0.957076 -1.399295 4 8 0 -0.814825 0.236790 -1.265383 5 7 0 -2.119586 2.019195 0.700788 6 7 0 1.555881 -1.052526 0.249815 7 7 0 -1.849193 2.725840 -0.421454 8 7 0 -3.659191 3.572162 0.623366 9 7 0 8.633514 0.989655 -1.670680 10 6 0 -1.514225 -0.222239 -0.134401 11 6 0 -0.878656 -1.580650 0.289010 12 6 0 -1.367560 0.817614 1.004281 13 6 0 -2.998775 -0.433034 -0.467700 14 6 0 -0.818994 -2.561769 -0.886278 15 6 0 0.489609 -1.408115 0.897895 16 6 0 -3.943031 -0.806594 0.487180 17 6 0 -3.470917 -0.247076 -1.766971 18 6 0 2.659177 -0.984100 1.074747 19 6 0 -5.286094 -0.988993 0.207891 20 6 0 -4.810047 -0.419438 -2.100334 21 6 0 -3.204255 2.529781 1.300488 22 6 0 2.417781 -1.300090 2.383185 23 6 0 -5.695328 -0.787496 -1.100858 24 6 0 3.954259 -0.573960 0.498316 25 6 0 -2.799557 3.644628 -0.422009 26 6 0 5.152424 -0.726624 1.207270 27 6 0 3.990789 -0.017075 -0.785956 28 6 0 6.357909 -0.324100 0.655505 29 6 0 5.190865 0.386954 -1.349313 30 6 0 6.380040 0.235798 -0.627377 31 6 0 7.626276 0.652424 -1.204469 32 1 0 -1.530048 -1.997431 1.061940 33 1 0 -0.313464 1.081796 1.108066 34 1 0 -1.735772 0.429442 1.952778 35 1 0 -0.160504 -2.178885 -1.666713 36 1 0 -1.815198 -2.714667 -1.308050 37 1 0 -0.436361 -3.526929 -0.546344 38 1 0 -1.012993 1.183535 -1.365881 39 1 0 -2.758178 0.034136 -2.532319 40 1 0 -5.982967 -1.275853 0.984910 41 1 0 -5.163924 -0.272648 -3.113429 42 1 0 -3.613678 2.120686 2.212692 43 1 0 3.102713 -1.306903 3.218037 44 1 0 -2.867101 4.390571 -1.200662 45 1 0 5.152882 -1.174150 2.194857 46 1 0 3.064551 0.097180 -1.336328 47 1 0 7.280869 -0.447101 1.210471 48 1 0 5.210564 0.819786 -2.343026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599729 4.266360 6.292705 0.000000 5 N 5.073783 3.507203 6.083330 2.957228 0.000000 6 N 2.560109 5.326258 8.705822 3.094901 4.811227 7 N 5.960534 4.643839 6.400495 2.824447 1.353472 8 N 7.159361 4.714842 5.975898 4.773101 2.188169 9 N 9.347973 12.814228 15.748444 9.486948 11.059519 10 C 3.851017 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106915 6.372567 2.392342 3.829928 12 C 3.663074 2.940867 6.368568 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920843 4.114536 6.398564 2.824123 5.019517 15 C 1.745011 4.151607 7.839122 3.014470 4.311984 16 C 5.234334 1.352219 3.588364 3.734407 3.369816 17 C 6.251442 3.613587 3.610516 2.746005 3.612743 18 C 2.534319 6.247266 9.963070 4.362966 5.656518 19 C 6.542723 2.333202 2.343813 4.864703 4.395329 20 C 7.400210 4.108172 2.353828 4.133955 4.586044 21 C 5.943036 3.577836 5.813124 4.189377 1.340465 22 C 1.715535 6.006724 10.147158 5.111143 5.868203 23 C 7.497854 3.587439 1.341132 4.989543 4.889721 24 C 3.981577 7.622263 11.115920 5.148991 6.607348 25 C 7.097811 5.189487 6.301237 4.032840 2.089274 26 C 4.705540 8.724343 12.422930 6.530715 7.789620 27 C 4.968969 8.021227 11.039783 4.836137 6.610105 28 C 6.079533 9.992591 13.521734 7.446644 8.795510 29 C 6.287216 9.382410 12.256670 6.008153 7.765940 30 C 6.759386 10.288724 13.447104 7.223097 8.785679 31 C 8.190409 11.681617 14.707695 8.451547 10.023966 32 H 2.775223 2.359735 6.080348 3.304499 4.075692 33 H 3.334306 3.904266 7.419157 2.568785 2.075252 34 H 3.346360 2.317429 6.386278 3.352882 2.059638 35 H 4.388038 4.965869 6.944839 2.534697 5.202590 36 H 4.787522 3.923947 5.467590 3.116676 5.151459 37 H 3.827492 4.628444 7.092624 3.850433 5.928581 38 H 5.212854 4.584345 6.350538 0.972470 2.488774 39 H 6.458628 4.491695 4.493296 2.328694 3.847238 40 H 6.949123 2.570430 2.608404 5.836232 5.085645 41 H 8.353037 5.191087 2.597651 4.752838 5.391548 42 H 5.823246 3.153846 5.825006 4.845580 2.128019 43 H 2.452408 6.815837 11.105904 6.150702 6.683702 44 H 8.043803 6.191520 6.756466 4.633564 3.130130 45 H 4.439173 8.714831 12.667205 7.041132 8.081986 46 H 4.898321 7.387798 10.111647 3.882536 5.892305 47 H 6.780115 10.858919 14.518254 8.493398 9.731954 48 H 7.108276 9.845936 12.367105 6.148700 8.027109 6 7 8 9 10 6 N 0.000000 7 N 5.130417 0.000000 8 N 6.980276 2.254773 0.000000 9 N 7.612600 10.698694 12.768813 0.000000 10 C 3.203522 2.980901 4.424089 10.334672 0.000000 11 C 2.491470 4.471303 5.864694 10.046304 1.558366 12 C 3.551500 2.430230 3.603360 10.354057 1.549000 13 C 4.652257 3.361868 4.203351 11.780550 1.536038 14 C 3.034560 5.407049 6.926099 10.128070 2.553834 15 C 1.297454 4.929530 6.487763 8.869615 2.547016 16 C 5.509524 4.205693 4.390058 12.886130 2.574282 17 C 5.475845 3.643986 4.509516 12.167827 2.548439 18 C 1.379295 6.027244 7.802887 6.864821 4.411322 19 C 6.842399 5.099838 4.860408 14.184484 3.864204 20 C 6.815354 4.634444 4.967482 13.524033 3.842684 21 C 6.049441 2.199936 1.323639 12.301732 3.533938 22 C 2.314179 6.502398 7.985323 7.766085 4.791730 23 C 7.380691 5.253367 5.111302 14.449867 4.328415 24 C 2.458250 6.739044 8.670097 5.389328 5.516191 25 C 6.440842 1.321879 1.355371 11.803524 4.085028 26 C 3.736047 7.974641 9.821663 4.831790 6.818995 27 C 2.841436 6.462340 8.566855 4.832301 5.547233 28 C 4.873875 8.821479 10.748217 3.509339 7.912321 29 C 4.224029 7.476211 9.610437 3.509752 6.841444 30 C 5.069689 8.600173 10.652785 2.595174 7.922893 31 C 6.470819 9.731222 11.799476 1.160001 9.244396 32 H 3.327965 4.961008 5.978792 10.940195 2.140745 33 H 2.964182 2.720437 4.198898 9.369009 2.164731 34 H 3.991403 3.305040 3.917086 10.998426 2.197747 35 H 2.808513 5.334667 7.110542 9.347428 2.830019 36 H 4.068641 5.512379 6.830438 11.091848 2.771324 37 H 3.274991 6.411615 7.883650 10.194424 3.500352 38 H 3.769557 1.992454 4.082279 9.653269 1.934936 39 H 5.247115 3.539389 4.825743 11.464121 2.713514 40 H 7.577894 5.922794 5.388311 15.027515 4.725740 41 H 7.554827 5.217768 5.568700 13.929976 4.711417 42 H 6.375461 3.227746 2.152861 12.897811 3.925028 43 H 3.356744 7.350529 8.732751 7.730684 5.807879 44 H 7.161980 2.101102 2.150413 12.002137 4.923941 45 H 4.091014 8.431137 10.131619 5.633758 7.126142 46 H 2.472602 5.647276 7.818223 5.649924 4.744665 47 H 5.836512 9.802487 11.669793 3.492126 8.900164 48 H 4.856447 7.560796 9.749236 3.492491 7.154483 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900736 3.870977 2.495322 0.000000 16 C 3.166832 3.088445 1.393901 3.837529 4.492083 17 C 3.567252 3.638339 1.394849 3.628514 4.912767 18 C 3.672808 4.412001 5.890267 4.293289 2.217677 19 C 4.447713 4.387822 2.448947 4.860639 5.831854 20 C 4.744809 4.797880 2.438521 4.689565 6.168729 21 C 4.829817 2.528380 3.456440 6.032852 5.414217 22 C 3.915454 4.551357 6.182104 4.770527 2.436309 23 C 5.075544 5.073220 2.792477 5.193527 6.529443 24 C 4.941083 5.523969 7.021235 5.352796 3.585984 25 C 5.612391 3.475187 4.082781 6.531274 6.171789 26 C 6.160072 6.703437 8.326690 6.588515 4.722498 27 C 5.226071 5.710829 7.009160 5.442384 4.126574 28 C 7.353986 7.817162 9.424489 7.674125 5.972502 29 C 6.587462 6.981247 8.277671 6.710274 5.511263 30 C 7.538429 7.938899 9.403989 7.727839 6.302863 31 C 8.919136 9.262557 10.705736 9.041841 7.719960 32 H 1.093361 2.820320 2.635203 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184320 2.624644 34 H 2.746496 1.088993 2.863172 4.224697 3.072738 35 H 2.167598 4.191682 3.541386 1.090545 2.755712 36 H 2.171107 4.245499 2.704236 1.092562 3.447522 37 H 2.163665 4.706020 4.018002 1.092473 2.726282 38 H 3.224505 2.424311 2.713550 3.780868 3.754883 39 H 3.755001 3.880103 2.130443 3.634365 4.939087 40 H 5.160540 5.068033 3.424298 5.641059 6.474512 41 H 5.625921 5.705838 3.422496 5.392467 7.024418 42 H 4.988064 2.864140 3.752877 6.272101 5.569389 43 H 4.950296 5.421958 7.181675 5.813766 3.495943 44 H 6.467496 4.458298 4.880751 7.254558 7.021126 45 H 6.338529 6.921038 8.607438 6.861646 4.845923 46 H 4.583200 5.063703 6.148136 4.728053 3.726660 47 H 8.289262 8.742845 10.415735 8.629945 6.866037 48 H 7.054665 7.380798 8.513498 7.064885 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630678 6.796809 0.000000 19 C 1.383869 2.783054 7.992422 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512642 4.146245 6.839456 4.231973 4.779336 22 C 6.655697 7.280755 1.367527 8.011141 8.550964 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900723 7.769917 1.475711 9.254228 9.142752 25 C 4.684820 4.171932 7.311852 5.296234 4.834820 26 C 9.124266 9.134445 2.510007 10.489531 10.501687 27 C 8.074015 7.529432 2.484058 9.380455 8.907537 28 C 10.313607 10.123247 3.780474 11.671557 11.503346 29 C 9.392833 8.694992 3.763681 10.681048 10.061439 30 C 10.435257 9.928403 4.269683 11.759952 11.305617 31 C 11.783008 11.147789 5.704833 13.092683 12.514536 32 H 2.751532 3.851422 4.310059 3.981737 4.821663 33 H 4.138269 4.472276 3.620170 5.461277 5.724229 34 H 2.923654 4.159920 4.699428 4.202544 5.157469 35 H 4.563984 3.834158 4.110197 5.585845 4.990184 36 H 3.375094 3.006828 5.356549 4.162108 3.855504 37 H 4.556877 4.632051 4.321605 5.525387 5.585742 38 H 3.997445 2.872092 4.913262 5.045397 4.186474 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647534 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413917 4.632968 7.091074 4.060333 5.146428 43 H 7.573004 8.317821 2.212378 8.918191 9.575199 44 H 5.569287 4.710952 8.037681 6.064261 5.265039 45 H 9.262121 9.535484 2.740316 10.628008 10.875579 46 H 7.297136 6.558682 2.673346 8.561406 7.928424 47 H 11.252924 11.158228 4.654763 12.618533 12.536046 48 H 9.718203 8.765736 4.630847 10.952565 10.099862 21 22 23 24 25 21 C 0.000000 22 C 6.888210 0.000000 23 C 4.793352 8.844424 0.000000 24 C 7.843534 2.537865 9.783531 0.000000 25 C 2.091330 7.716214 5.337607 8.016079 0.000000 26 C 8.969223 3.031487 11.090756 1.400543 9.219349 27 C 7.912547 3.763501 9.721809 1.400290 7.723298 28 C 9.999781 4.411580 12.189342 2.421708 10.038477 29 C 9.060419 4.946478 10.952180 2.422041 8.678662 30 C 10.041799 5.207871 12.127894 2.794155 9.794248 31 C 11.273850 6.619063 13.399599 4.229327 10.874904 32 H 4.832755 4.221057 4.846771 5.693993 5.970476 33 H 3.238883 3.841745 6.110488 4.618093 3.884572 34 H 2.644494 4.519794 5.146233 5.958081 4.136263 35 H 6.343520 4.880728 5.735018 4.918781 6.513617 36 H 6.019816 5.791749 4.337317 6.413441 6.495742 37 H 6.910554 4.656938 5.955562 5.393411 7.551913 38 H 3.704529 5.656333 5.087186 5.589063 3.184287 39 H 4.595393 7.261741 3.369126 7.389949 4.182198 40 H 4.722677 8.516357 2.161401 9.973861 6.026994 41 H 5.583599 9.420757 2.144272 9.812072 5.308393 42 H 1.080324 6.936085 4.875489 8.214249 3.150689 43 H 7.627253 1.079887 9.814691 2.942654 8.520820 44 H 3.135597 8.553219 5.900949 8.606047 1.080414 45 H 9.184811 2.744468 11.344377 2.162216 9.659705 46 H 7.222761 4.025599 8.807586 2.146609 6.914342 47 H 10.899897 5.074689 13.184831 3.404349 11.001010 48 H 9.327832 5.884775 11.093458 3.405004 8.708161 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803786 6.149485 8.073728 7.527954 8.391101 33 H 5.758138 4.829227 6.832903 6.067879 6.966381 34 H 7.024210 6.363455 8.231550 7.673586 8.518281 35 H 6.212571 4.762603 7.163981 5.943183 7.049086 36 H 7.669870 6.423323 8.738995 7.662028 8.736732 37 H 6.492409 5.654745 7.606882 6.901370 7.786398 38 H 6.948539 5.178380 7.790325 6.254812 7.490029 39 H 8.782989 6.971439 9.664036 8.044331 9.336835 40 H 11.151145 10.207659 12.381905 11.535513 12.559001 41 H 11.193819 9.449403 12.122712 10.524677 11.819563 42 H 9.271602 8.449251 10.384332 9.654724 10.559034 43 H 2.929372 4.299337 4.257789 5.300020 5.282802 44 H 9.813083 8.162719 10.524936 8.998992 10.153837 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147708 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280800 3.311170 0.000000 34 H 9.882606 2.593381 1.778220 0.000000 35 H 8.298429 3.058451 4.284255 4.731338 0.000000 36 H 10.024444 2.492507 4.744044 4.530423 1.775871 37 H 9.105286 2.474286 4.898216 4.856640 1.774414 38 H 8.657085 4.034874 2.572957 3.479162 3.481826 39 H 10.487247 4.307466 4.508506 4.617107 3.520603 40 H 13.918446 4.511663 6.141413 4.677977 6.461242 41 H 12.964919 5.797727 6.571340 6.157241 5.546255 42 H 11.839314 4.756536 3.631929 2.540550 6.742441 43 H 6.622700 5.156361 4.672058 5.294026 5.938831 44 H 11.139332 6.907506 4.774859 5.187932 7.120437 45 H 4.583610 6.828092 6.012599 7.076982 6.644794 46 H 4.597284 5.590118 4.284334 5.828527 3.961137 47 H 2.675855 8.947504 7.747380 9.089508 8.164024 48 H 2.675816 8.060170 6.518709 8.176667 6.188521 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980309 4.815872 0.000000 39 H 3.153405 4.692134 2.393191 0.000000 40 H 4.969723 6.178748 6.022910 4.948357 0.000000 41 H 4.520710 6.287299 4.733352 2.493877 4.298097 42 H 6.245862 7.042952 4.521946 5.253637 4.319427 43 H 6.830308 5.623532 6.644819 8.319556 9.356143 44 H 7.183484 8.308034 3.708111 4.556720 6.825958 45 H 7.949698 6.655027 7.500371 9.294677 11.201851 46 H 5.631984 5.100454 4.219883 5.944623 9.440919 47 H 9.706866 8.492783 8.836555 10.724855 13.291616 48 H 7.932520 7.349133 6.310292 8.009614 11.864316 41 42 43 44 45 41 H 0.000000 42 H 6.041430 0.000000 43 H 10.463959 7.607168 0.000000 44 H 5.538924 4.166622 9.360811 0.000000 45 H 11.637315 9.365300 2.295150 10.335173 0.000000 46 H 8.426308 7.828720 4.766041 7.323667 4.294960 47 H 13.175713 11.237844 4.714506 11.497735 2.454780 48 H 10.460255 10.015695 6.315953 8.905289 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969683494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548524922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3181 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3439 2642. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000596 -0.000003710 -0.000002386 2 9 0.000000413 -0.000002339 -0.000000395 3 9 -0.000000358 0.000002041 0.000000468 4 8 -0.000000374 0.000001744 0.000000565 5 7 -0.000000247 -0.000001103 0.000003325 6 7 0.000000107 -0.000000520 -0.000001591 7 7 0.000000309 0.000000596 0.000004006 8 7 0.000000421 -0.000000979 0.000005821 9 7 -0.000000386 0.000001897 -0.000000586 10 6 0.000000055 0.000000108 0.000000020 11 6 -0.000000044 -0.000000324 -0.000001732 12 6 0.000000449 -0.000001399 0.000001480 13 6 -0.000000198 0.000000778 0.000000368 14 6 -0.000000213 0.000001027 -0.000003082 15 6 0.000000071 -0.000001330 -0.000001840 16 6 0.000000229 -0.000000381 -0.000000060 17 6 -0.000000395 0.000002311 0.000000584 18 6 0.000000462 -0.000001595 -0.000001766 19 6 -0.000000015 -0.000000226 0.000000032 20 6 -0.000000383 0.000002955 0.000000636 21 6 0.000000403 -0.000001378 0.000004293 22 6 0.000000424 -0.000002930 -0.000002168 23 6 -0.000000358 0.000001525 0.000000466 24 6 0.000000113 -0.000000799 -0.000001531 25 6 -0.000000226 0.000000699 0.000005737 26 6 0.000000151 -0.000001975 -0.000002170 27 6 -0.000000226 0.000001090 -0.000000651 28 6 0.000000082 -0.000001094 -0.000001632 29 6 -0.000000386 0.000001553 -0.000000663 30 6 -0.000000126 0.000000618 -0.000001128 31 6 -0.000000074 0.000001444 -0.000000854 32 1 0.000000144 -0.000001280 -0.000002202 33 1 0.000000333 -0.000001487 0.000001682 34 1 0.000000400 -0.000002573 0.000001046 35 1 -0.000000501 0.000002196 -0.000002729 36 1 -0.000000374 0.000001718 -0.000003047 37 1 -0.000000177 0.000000701 -0.000004474 38 1 -0.000000242 0.000001829 0.000001929 39 1 -0.000000563 0.000003467 0.000000836 40 1 0.000000208 -0.000001187 -0.000000166 41 1 -0.000000744 0.000004278 0.000000961 42 1 0.000000596 -0.000002873 0.000003667 43 1 0.000000695 -0.000004342 -0.000002354 44 1 -0.000000113 0.000001619 0.000006653 45 1 0.000000509 -0.000003061 -0.000002684 46 1 -0.000000276 0.000001614 -0.000000492 47 1 0.000000321 -0.000001832 -0.000002154 48 1 -0.000000496 0.000002910 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006653 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000085 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.46D-11 DEPred=-6.41D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00258 0.00338 0.00465 0.00503 0.00613 Eigenvalues --- 0.00726 0.00946 0.01233 0.01481 0.01643 Eigenvalues --- 0.01713 0.01828 0.01921 0.02022 0.02101 Eigenvalues --- 0.02150 0.02154 0.02164 0.02195 0.02207 Eigenvalues --- 0.02213 0.02216 0.02241 0.02248 0.02265 Eigenvalues --- 0.02276 0.02286 0.02288 0.02334 0.02471 Eigenvalues --- 0.02515 0.02557 0.02714 0.03747 0.03895 Eigenvalues --- 0.04995 0.05268 0.05376 0.05616 0.05651 Eigenvalues --- 0.05710 0.06029 0.06530 0.06627 0.06917 Eigenvalues --- 0.07645 0.08427 0.08540 0.09317 0.12374 Eigenvalues --- 0.14538 0.15339 0.15483 0.15890 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16023 Eigenvalues --- 0.16030 0.16105 0.16214 0.16446 0.16874 Eigenvalues --- 0.17456 0.19410 0.21291 0.21917 0.22141 Eigenvalues --- 0.22822 0.22955 0.23283 0.23920 0.24123 Eigenvalues --- 0.24258 0.24729 0.24852 0.25007 0.25253 Eigenvalues --- 0.25512 0.25899 0.26155 0.26581 0.27271 Eigenvalues --- 0.28554 0.29011 0.29847 0.31211 0.32273 Eigenvalues --- 0.32702 0.33192 0.34161 0.34515 0.34525 Eigenvalues --- 0.34602 0.34667 0.34823 0.35054 0.35083 Eigenvalues --- 0.35490 0.35523 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35865 0.36059 0.36127 0.36374 Eigenvalues --- 0.36599 0.40512 0.41676 0.42146 0.42596 Eigenvalues --- 0.43063 0.43617 0.44330 0.46032 0.46512 Eigenvalues --- 0.46755 0.46931 0.47553 0.47833 0.48025 Eigenvalues --- 0.48285 0.49145 0.49666 0.50205 0.52401 Eigenvalues --- 0.52564 0.53614 0.55431 0.56465 0.61638 Eigenvalues --- 0.64334 0.65593 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.09270503D-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= 2.57570040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.784395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700867 2.596252 2 9 0 -3.549672 -1.000774 1.766261 3 9 0 -6.991789 -0.957075 -1.399299 4 8 0 -0.814823 0.236785 -1.265384 5 7 0 -2.119586 2.019190 0.700785 6 7 0 1.555881 -1.052529 0.249817 7 7 0 -1.849185 2.725838 -0.421453 8 7 0 -3.659180 3.572167 0.623367 9 7 0 8.633514 0.989639 -1.670690 10 6 0 -1.514225 -0.222244 -0.134404 11 6 0 -0.878657 -1.580655 0.289012 12 6 0 -1.367563 0.817607 1.004279 13 6 0 -2.998775 -0.433038 -0.467703 14 6 0 -0.818995 -2.561781 -0.886271 15 6 0 0.489608 -1.408117 0.897897 16 6 0 -3.943029 -0.806607 0.487174 17 6 0 -3.470917 -0.247069 -1.766972 18 6 0 2.659174 -0.984088 1.074750 19 6 0 -5.286093 -0.989006 0.207885 20 6 0 -4.810048 -0.419428 -2.100335 21 6 0 -3.204252 2.529781 1.300487 22 6 0 2.417775 -1.300061 2.383192 23 6 0 -5.695328 -0.787497 -1.100861 24 6 0 3.954256 -0.573952 0.498318 25 6 0 -2.799543 3.644632 -0.422005 26 6 0 5.152423 -0.726630 1.207265 27 6 0 3.990785 -0.017058 -0.785951 28 6 0 6.357908 -0.324109 0.655498 29 6 0 5.190861 0.386965 -1.349310 30 6 0 6.380038 0.235796 -0.627381 31 6 0 7.626276 0.652416 -1.204476 32 1 0 -1.530048 -1.997431 1.061944 33 1 0 -0.313467 1.081788 1.108070 34 1 0 -1.735781 0.429434 1.952774 35 1 0 -0.160510 -2.178898 -1.666711 36 1 0 -1.815200 -2.714685 -1.308038 37 1 0 -0.436355 -3.526936 -0.546333 38 1 0 -1.012986 1.183532 -1.365879 39 1 0 -2.758179 0.034152 -2.532318 40 1 0 -5.982964 -1.275874 0.984902 41 1 0 -5.163927 -0.272627 -3.113428 42 1 0 -3.613680 2.120685 2.212687 43 1 0 3.102704 -1.306859 3.218046 44 1 0 -2.867081 4.390579 -1.200655 45 1 0 5.152882 -1.174164 2.194849 46 1 0 3.064545 0.097207 -1.336318 47 1 0 7.280870 -0.447121 1.210459 48 1 0 5.210558 0.819802 -2.343021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447633 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599723 4.266360 6.292705 0.000000 5 N 5.073767 3.507217 6.083327 2.957228 0.000000 6 N 2.560109 5.326252 8.705823 3.094900 4.811225 7 N 5.960516 4.643855 6.400500 2.824448 1.353472 8 N 7.159344 4.714869 5.975909 4.773104 2.188169 9 N 9.347974 12.814226 15.748442 9.486945 11.059522 10 C 3.851011 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106904 6.372569 2.392344 3.829927 12 C 3.663060 2.940872 6.368564 2.407124 1.449637 13 C 5.014880 2.369896 4.133600 2.419629 2.855128 14 C 3.920847 4.114519 6.398568 2.824130 5.019519 15 C 1.745011 4.151599 7.839123 3.014470 4.311981 16 C 5.234329 1.352219 3.588365 3.734407 3.369822 17 C 6.251442 3.613587 3.610516 2.746005 3.612734 18 C 2.534319 6.247259 9.963069 4.362960 5.656507 19 C 6.542718 2.333202 2.343813 4.864703 4.395334 20 C 7.400211 4.108172 2.353828 4.133955 4.586035 21 C 5.943021 3.577859 5.813126 4.189379 1.340465 22 C 1.715535 6.006713 10.147156 5.111134 5.868182 23 C 7.497853 3.587439 1.341132 4.989543 4.889718 24 C 3.981577 7.622257 11.115918 5.148986 6.607339 25 C 7.097793 5.189509 6.301249 4.032843 2.089274 26 C 4.705541 8.724339 12.422929 6.530711 7.789619 27 C 4.968968 8.021220 11.039780 4.836131 6.610092 28 C 6.079534 9.992588 13.521732 7.446641 8.795511 29 C 6.287216 9.382405 12.256667 6.008148 7.765931 30 C 6.759387 10.288720 13.447102 7.223093 8.785677 31 C 8.190409 11.681615 14.707693 8.451545 10.023967 32 H 2.775224 2.359718 6.080351 3.304500 4.075688 33 H 3.334284 3.904268 7.419154 2.568788 2.075252 34 H 3.346349 2.317431 6.386269 3.352882 2.059637 35 H 4.388045 4.965853 6.944835 2.534702 5.202591 36 H 4.787523 3.923927 5.467595 3.116689 5.151465 37 H 3.827497 4.628426 7.092633 3.850438 5.928582 38 H 5.212841 4.584351 6.350543 0.972470 2.488773 39 H 6.458630 4.491694 4.493296 2.328694 3.847224 40 H 6.949117 2.570430 2.608405 5.836232 5.085652 41 H 8.353040 5.191087 2.597650 4.752838 5.391536 42 H 5.823232 3.153871 5.825004 4.845581 2.128019 43 H 2.452408 6.815826 11.105900 6.150691 6.683675 44 H 8.043784 6.191544 6.756484 4.633568 3.130130 45 H 4.439174 8.714827 12.667204 7.041129 8.081988 46 H 4.898319 7.387789 10.111643 3.882527 5.892285 47 H 6.780116 10.858917 14.518253 8.493396 9.731959 48 H 7.108276 9.845930 12.367101 6.148694 8.027098 6 7 8 9 10 6 N 0.000000 7 N 5.130413 0.000000 8 N 6.980274 2.254774 0.000000 9 N 7.612600 10.698689 12.768808 0.000000 10 C 3.203521 2.980903 4.424094 10.334671 0.000000 11 C 2.491471 4.471304 5.864697 10.046304 1.558366 12 C 3.551500 2.430230 3.603360 10.354062 1.549000 13 C 4.652257 3.361873 4.203360 11.780549 1.536038 14 C 3.034562 5.407056 6.926108 10.128070 2.553836 15 C 1.297454 4.929525 6.487761 8.869615 2.547015 16 C 5.509521 4.205704 4.390077 12.886128 2.574282 17 C 5.475848 3.643983 4.509515 12.167825 2.548439 18 C 1.379295 6.027228 7.802872 6.864822 4.411317 19 C 6.842397 5.099850 4.860429 14.184482 3.864204 20 C 6.815357 4.634442 4.967482 13.524031 3.842684 21 C 6.049440 2.199937 1.323639 12.301733 3.533942 22 C 2.314179 6.502372 7.985297 7.766086 4.791722 23 C 7.380691 5.253373 5.111314 14.449865 4.328414 24 C 2.458250 6.739029 8.670083 5.389329 5.516187 25 C 6.440838 1.321879 1.355371 11.803516 4.085033 26 C 3.736045 7.974633 9.821656 4.831790 6.818993 27 C 2.841438 6.462320 8.566835 4.832301 5.547228 28 C 4.873873 8.821472 10.748212 3.509340 7.912319 29 C 4.224030 7.476195 9.610421 3.509752 6.841440 30 C 5.069689 8.600164 10.652776 2.595174 7.922891 31 C 6.470819 9.731216 11.799469 1.160001 9.244395 32 H 3.327965 4.961006 5.978794 10.940195 2.140744 33 H 2.964182 2.720436 4.198895 9.369016 2.164732 34 H 3.991406 3.305039 3.917085 10.998436 2.197745 35 H 2.808519 5.334672 7.110548 9.347432 2.830018 36 H 4.068644 5.512393 6.830454 11.091851 2.771329 37 H 3.274988 6.411620 7.883658 10.194418 3.500354 38 H 3.769552 1.992455 4.082281 9.653262 1.934936 39 H 5.247120 3.539377 4.825733 11.464119 2.713513 40 H 7.577890 5.922809 5.388338 15.027513 4.725739 41 H 7.554832 5.217762 5.568693 13.929974 4.711417 42 H 6.375462 3.227746 2.152861 12.897815 3.925031 43 H 3.356744 7.350497 8.732716 7.730685 5.807869 44 H 7.161975 2.101102 2.150413 12.002124 4.923946 45 H 4.091010 8.431132 10.131616 5.633758 7.126141 46 H 2.472607 5.647249 7.818196 5.649925 4.744658 47 H 5.836510 9.802484 11.669792 3.492126 8.900163 48 H 4.856450 7.560779 9.749217 3.492491 7.154478 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526766 2.528181 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900733 3.870977 2.495322 0.000000 16 C 3.166827 3.088445 1.393901 3.837522 4.492080 17 C 3.567259 3.638333 1.394849 3.628529 4.912771 18 C 3.672809 4.411993 5.890264 4.293294 2.217677 19 C 4.447710 4.387821 2.448947 4.860634 5.831852 20 C 4.744815 4.797873 2.438521 4.689577 6.168732 21 C 4.829819 2.528380 3.456444 6.032856 5.414215 22 C 3.915454 4.551341 6.182099 4.770534 2.436310 23 C 5.075546 5.073216 2.792477 5.193530 6.529444 24 C 4.941083 5.523965 7.021232 5.352800 3.585984 25 C 5.612395 3.475187 4.082790 6.531284 6.171785 26 C 6.160070 6.703438 8.326688 6.588513 4.722497 27 C 5.226073 5.710821 7.009156 5.442394 4.126575 28 C 7.353985 7.817165 9.424488 7.674123 5.972501 29 C 6.587463 6.981243 8.277667 6.710281 5.511264 30 C 7.538429 7.938900 9.403986 7.727841 6.302863 31 C 8.919136 9.262560 10.705734 9.041842 7.719960 32 H 1.093360 2.820313 2.635205 2.149332 2.110264 33 H 2.842340 1.091642 3.462461 4.184322 2.624639 34 H 2.746493 1.088993 2.863166 4.224694 3.072738 35 H 2.167598 4.191683 3.541384 1.090545 2.755716 36 H 2.171107 4.245501 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726280 38 H 3.224505 2.424309 2.713554 3.780876 3.754879 39 H 3.755011 3.880095 2.130443 3.634388 4.939093 40 H 5.160534 5.068034 3.424298 5.641048 6.474508 41 H 5.625929 5.705831 3.422496 5.392485 7.024423 42 H 4.988065 2.864141 3.752879 6.272104 5.569389 43 H 4.950297 5.421938 7.181668 5.813774 3.495943 44 H 6.467501 4.458297 4.880762 7.254571 7.021122 45 H 6.338526 6.921041 8.607437 6.861639 4.845920 46 H 4.583204 5.063690 6.148130 4.728069 3.726663 47 H 8.289260 8.742850 10.415734 8.629940 6.866035 48 H 7.054668 7.380793 8.513494 7.064895 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796809 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512655 4.146240 6.839445 4.231985 4.779330 22 C 6.655690 7.280752 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900719 7.769916 1.475711 9.254224 9.142751 25 C 4.684837 4.171932 7.311835 5.296253 4.834822 26 C 9.124263 9.134444 2.510007 10.489529 10.501687 27 C 8.074009 7.529429 2.484058 9.380450 8.907534 28 C 10.313605 10.123246 3.780473 11.671555 11.503345 29 C 9.392829 8.694990 3.763681 10.681044 10.061436 30 C 10.435254 9.928401 4.269683 11.759949 11.305615 31 C 11.783006 11.147788 5.704833 13.092681 12.514534 32 H 2.751526 3.851429 4.310060 3.981734 4.821670 33 H 4.138269 4.472273 3.620159 5.461276 5.724226 34 H 2.923649 4.159912 4.699426 4.202538 5.157459 35 H 4.563974 3.834164 4.110206 5.585835 4.990188 36 H 3.375086 3.006851 5.356554 4.162101 3.855523 37 H 4.556873 4.632069 4.321607 5.525386 5.585761 38 H 3.997450 2.872093 4.913248 5.045403 4.186476 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413928 4.632961 7.091066 4.060342 5.146419 43 H 7.572996 8.317816 2.212378 8.918184 9.575195 44 H 5.569306 4.710956 8.037662 6.064284 5.265046 45 H 9.262119 9.535484 2.740315 10.628006 10.875579 46 H 7.297129 6.558678 2.673345 8.561400 7.928421 47 H 11.252923 11.158228 4.654763 12.618531 12.536045 48 H 9.718198 8.765733 4.630847 10.952561 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888188 0.000000 23 C 4.793355 8.844421 0.000000 24 C 7.843524 2.537865 9.783529 0.000000 25 C 2.091330 7.716187 5.337619 8.016062 0.000000 26 C 8.969221 3.031489 11.090755 1.400543 9.219339 27 C 7.912532 3.763498 9.721806 1.400290 7.723275 28 C 9.999781 4.411582 12.189340 2.421708 10.038468 29 C 9.060409 4.946477 10.952177 2.422041 8.678643 30 C 10.041795 5.207872 12.127892 2.794155 9.794235 31 C 11.273849 6.619064 13.399597 4.229328 10.874894 32 H 4.832754 4.221058 4.846774 5.693994 5.970477 33 H 3.238881 3.841721 6.110485 4.618087 3.884569 34 H 2.644493 4.519783 5.146224 5.958082 4.136262 35 H 6.343523 4.880739 5.735015 4.918790 6.513624 36 H 6.019825 5.791754 4.337323 6.413446 6.495761 37 H 6.910559 4.656946 5.955571 5.393411 7.551921 38 H 3.704530 5.656314 5.087191 5.589049 3.184290 39 H 4.595382 7.261740 3.369127 7.389948 4.182188 40 H 4.722694 8.516350 2.161401 9.973856 6.027018 41 H 5.583588 9.420757 2.144272 9.812072 5.308388 42 H 1.080324 6.936067 4.875488 8.214243 3.150689 43 H 7.627224 1.079887 9.814686 2.942654 8.520784 44 H 3.135597 8.553189 5.900966 8.606027 1.080413 45 H 9.184813 2.744473 11.344376 2.162216 9.659699 46 H 7.222740 4.025596 8.807582 2.146609 6.914313 47 H 10.899901 5.074692 13.184830 3.404349 11.001005 48 H 9.327820 5.884773 11.093454 3.405004 8.708140 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149487 8.073727 7.527955 8.391101 33 H 5.758139 4.829219 6.832906 6.067876 6.966383 34 H 7.024217 6.363452 8.231558 7.673587 8.518286 35 H 6.212574 4.762618 7.163984 5.943194 7.049093 36 H 7.669869 6.423335 8.738995 7.662038 8.736736 37 H 6.492401 5.654753 7.606873 6.901374 7.786394 38 H 6.948529 5.178364 7.790316 6.254799 7.490019 39 H 8.782989 6.971437 9.664035 8.044329 9.336833 40 H 11.151142 10.207654 12.381902 11.535508 12.558997 41 H 11.193819 9.449402 12.122711 10.524676 11.819562 42 H 9.271603 8.449240 10.384335 9.654716 10.559033 43 H 2.929377 4.299333 4.257793 5.300017 5.282803 44 H 9.813070 8.162693 10.524923 8.998969 10.153820 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280806 3.311161 0.000000 34 H 9.882614 2.593372 1.778220 0.000000 35 H 8.298435 3.058451 4.284260 4.731337 0.000000 36 H 10.024448 2.492504 4.744048 4.530418 1.775870 37 H 9.105282 2.474289 4.898213 4.856636 1.774414 38 H 8.657077 4.034873 2.572956 3.479160 3.481831 39 H 10.487245 4.307477 4.508502 4.617099 3.520619 40 H 13.918444 4.511656 6.141412 4.677972 6.461229 41 H 12.964917 5.797737 6.571336 6.157230 5.546264 42 H 11.839317 4.756533 3.631927 2.540549 6.742442 43 H 6.622700 5.156361 4.672029 5.294012 5.938844 44 H 11.139318 6.907509 4.774856 5.187931 7.120446 45 H 4.583610 6.828089 6.012601 7.076991 6.644792 46 H 4.597284 5.590121 4.284320 5.828519 3.961160 47 H 2.675855 8.947502 7.747386 9.089520 8.164024 48 H 2.675816 8.060172 6.518706 8.176667 6.188535 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980325 4.815877 0.000000 39 H 3.153440 4.692159 2.393189 0.000000 40 H 4.969709 6.178740 6.022917 4.948357 0.000000 41 H 4.520736 6.287324 4.733353 2.493877 4.298097 42 H 6.245866 7.042955 4.521947 5.253625 4.319442 43 H 6.830314 5.623543 6.644796 8.319552 9.356135 44 H 7.183506 8.308045 3.708115 4.556713 6.825986 45 H 7.949691 6.655013 7.500363 9.294677 11.201848 46 H 5.632002 5.100470 4.219862 5.944620 9.440913 47 H 9.706862 8.492770 8.836548 10.724855 13.291614 48 H 7.932533 7.349140 6.310278 8.009611 11.864311 41 42 43 44 45 41 H 0.000000 42 H 6.041417 0.000000 43 H 10.463957 7.607143 0.000000 44 H 5.538925 4.166622 9.360772 0.000000 45 H 11.637316 9.365306 2.295162 10.335164 0.000000 46 H 8.426307 7.828703 4.766035 7.323635 4.294959 47 H 13.175713 11.237851 4.714512 11.497726 2.454780 48 H 10.460252 10.015686 6.315949 8.905262 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972221755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551063322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003485 -0.000002224 2 9 0.000000375 -0.000002237 -0.000000310 3 9 -0.000000335 0.000002003 0.000000476 4 8 -0.000000261 0.000001572 0.000000634 5 7 0.000000420 -0.000000971 0.000003193 6 7 -0.000000086 -0.000000386 -0.000001679 7 7 -0.000000313 0.000000580 0.000004333 8 7 0.000000165 -0.000000681 0.000005594 9 7 -0.000000467 0.000001948 -0.000000503 10 6 0.000000019 0.000000263 0.000000219 11 6 0.000000116 -0.000000550 -0.000001880 12 6 0.000000348 -0.000001203 0.000001713 13 6 -0.000000046 0.000000655 0.000000201 14 6 -0.000000317 0.000001264 -0.000003047 15 6 0.000000336 -0.000000982 -0.000001914 16 6 -0.000000001 -0.000000676 -0.000000074 17 6 -0.000000416 0.000002384 0.000000558 18 6 0.000000059 -0.000001540 -0.000001834 19 6 0.000000008 -0.000000083 0.000000015 20 6 -0.000000561 0.000002799 0.000000722 21 6 0.000000523 -0.000001722 0.000004306 22 6 0.000000581 -0.000003476 -0.000002157 23 6 -0.000000180 0.000001673 0.000000396 24 6 0.000000121 -0.000000799 -0.000001592 25 6 0.000000178 0.000000655 0.000005491 26 6 0.000000348 -0.000001777 -0.000002030 27 6 -0.000000167 0.000000897 -0.000000913 28 6 0.000000144 -0.000001084 -0.000001787 29 6 -0.000000329 0.000001599 -0.000000591 30 6 -0.000000270 0.000000579 -0.000000951 31 6 -0.000000020 0.000001392 -0.000000939 32 1 0.000000113 -0.000001407 -0.000002177 33 1 0.000000274 -0.000001477 0.000001658 34 1 0.000000481 -0.000002598 0.000001101 35 1 -0.000000426 0.000002207 -0.000002777 36 1 -0.000000392 0.000001761 -0.000003067 37 1 -0.000000208 0.000000731 -0.000004488 38 1 -0.000000300 0.000001795 0.000001932 39 1 -0.000000609 0.000003359 0.000000791 40 1 0.000000211 -0.000001140 -0.000000179 41 1 -0.000000711 0.000004220 0.000000962 42 1 0.000000540 -0.000002924 0.000003820 43 1 0.000000760 -0.000004450 -0.000002347 44 1 -0.000000206 0.000001653 0.000006596 45 1 0.000000464 -0.000003094 -0.000002587 46 1 -0.000000304 0.000001625 -0.000000486 47 1 0.000000267 -0.000001797 -0.000002154 48 1 -0.000000511 0.000002919 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006596 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000073 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 4.32D-11 DEPred=-1.78D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00258 0.00338 0.00465 0.00503 0.00613 Eigenvalues --- 0.00726 0.00946 0.01233 0.01481 0.01643 Eigenvalues --- 0.01713 0.01828 0.01921 0.02022 0.02101 Eigenvalues --- 0.02150 0.02154 0.02164 0.02195 0.02207 Eigenvalues --- 0.02213 0.02216 0.02241 0.02248 0.02265 Eigenvalues --- 0.02276 0.02286 0.02288 0.02334 0.02471 Eigenvalues --- 0.02515 0.02557 0.02714 0.03747 0.03895 Eigenvalues --- 0.04995 0.05268 0.05376 0.05616 0.05651 Eigenvalues --- 0.05710 0.06029 0.06530 0.06627 0.06917 Eigenvalues --- 0.07645 0.08427 0.08540 0.09317 0.12374 Eigenvalues --- 0.14538 0.15339 0.15483 0.15890 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16023 Eigenvalues --- 0.16030 0.16105 0.16214 0.16446 0.16874 Eigenvalues --- 0.17456 0.19410 0.21291 0.21917 0.22141 Eigenvalues --- 0.22822 0.22955 0.23283 0.23920 0.24123 Eigenvalues --- 0.24258 0.24729 0.24852 0.25007 0.25253 Eigenvalues --- 0.25512 0.25899 0.26155 0.26581 0.27271 Eigenvalues --- 0.28554 0.29011 0.29847 0.31211 0.32273 Eigenvalues --- 0.32702 0.33192 0.34161 0.34515 0.34525 Eigenvalues --- 0.34602 0.34667 0.34823 0.35054 0.35083 Eigenvalues --- 0.35490 0.35523 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35865 0.36059 0.36127 0.36374 Eigenvalues --- 0.36599 0.40512 0.41676 0.42146 0.42596 Eigenvalues --- 0.43063 0.43617 0.44330 0.46032 0.46512 Eigenvalues --- 0.46755 0.46931 0.47553 0.47833 0.48025 Eigenvalues --- 0.48285 0.49145 0.49666 0.50205 0.52401 Eigenvalues --- 0.52564 0.53614 0.55431 0.56465 0.61638 Eigenvalues --- 0.64334 0.65593 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.13537686D-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= 2.57570067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94514 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 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2.08222 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00001 -0.00001 3.13886 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84333 -0.00000 0.00000 -0.00002 -0.00002 -2.84335 D6 -0.75757 0.00000 0.00000 -0.00001 -0.00001 -0.75759 D7 1.35557 0.00000 0.00000 -0.00001 -0.00001 1.35556 D8 3.03746 -0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00001 0.00001 -1.02788 D11 1.05851 0.00000 0.00000 0.00001 0.00001 1.05852 D12 3.12159 0.00000 0.00000 0.00001 0.00001 3.12160 D13 1.97349 -0.00000 0.00000 0.00001 0.00001 1.97350 D14 -2.22329 -0.00000 0.00000 0.00001 0.00001 -2.22328 D15 -0.16021 0.00000 0.00000 0.00001 0.00001 -0.16020 D16 -0.01597 0.00000 0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 -0.00000 0.00000 -0.00000 -0.00000 3.13219 D18 -3.02905 0.00000 0.00000 -0.00000 -0.00000 -3.02905 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13792 0.00000 0.00000 0.00001 0.00001 -3.13791 D22 0.00218 0.00000 0.00000 0.00000 0.00000 0.00219 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D25 3.13555 0.00000 0.00000 0.00000 0.00000 3.13555 D26 0.01435 -0.00000 0.00000 -0.00000 -0.00000 0.01435 D27 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13414 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 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1.20371 D48 -3.07180 0.00000 0.00000 0.00002 0.00002 -3.07177 D49 0.06329 0.00000 0.00000 0.00003 0.00003 0.06332 D50 1.14850 0.00000 0.00000 0.00003 0.00003 1.14852 D51 -1.99960 0.00000 0.00000 0.00003 0.00003 -1.99957 D52 -0.97020 0.00000 0.00000 0.00002 0.00002 -0.97018 D53 2.16488 0.00000 0.00000 0.00003 0.00003 2.16491 D54 1.11856 0.00000 0.00000 -0.00001 -0.00001 1.11856 D55 -0.98383 0.00000 0.00000 -0.00001 -0.00001 -0.98384 D56 -3.07148 0.00000 0.00000 -0.00001 -0.00001 -3.07149 D57 -1.07260 -0.00000 0.00000 -0.00001 -0.00001 -1.07261 D58 3.10819 -0.00000 0.00000 -0.00001 -0.00001 3.10818 D59 1.02054 -0.00000 0.00000 -0.00001 -0.00001 1.02053 D60 -3.12417 -0.00000 0.00000 -0.00001 -0.00001 -3.12418 D61 1.05662 -0.00000 0.00000 -0.00001 -0.00001 1.05661 D62 -1.03103 -0.00000 0.00000 -0.00001 -0.00001 -1.03104 D63 1.92993 0.00000 0.00000 0.00002 0.00002 1.92995 D64 -1.22241 0.00000 0.00000 0.00001 0.00001 -1.22240 D65 -2.17095 -0.00000 0.00000 0.00002 0.00002 -2.17094 D66 0.95990 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0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12336 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92627 -0.00000 0.00000 -0.00005 -0.00005 -2.92632 D90 0.21695 -0.00000 0.00000 -0.00005 -0.00005 0.21690 D91 0.22998 -0.00000 0.00000 -0.00005 -0.00005 0.22992 D92 -2.90999 -0.00000 0.00000 -0.00005 -0.00005 -2.91004 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00930 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12351 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.985281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700915 2.596236 2 9 0 -3.549679 -1.000710 1.766276 3 9 0 -6.991791 -0.957069 -1.399292 4 8 0 -0.814826 0.236785 -1.265392 5 7 0 -2.119577 2.019192 0.700788 6 7 0 1.555878 -1.052531 0.249812 7 7 0 -1.849196 2.725836 -0.421458 8 7 0 -3.659171 3.572171 0.623391 9 7 0 8.633505 0.989687 -1.670666 10 6 0 -1.514223 -0.222241 -0.134408 11 6 0 -0.878660 -1.580655 0.289002 12 6 0 -1.367549 0.817611 1.004274 13 6 0 -2.998775 -0.433031 -0.467702 14 6 0 -0.819001 -2.561773 -0.886287 15 6 0 0.489606 -1.408127 0.897888 16 6 0 -3.943033 -0.806571 0.487183 17 6 0 -3.470914 -0.247095 -1.766977 18 6 0 2.659174 -0.984112 1.074744 19 6 0 -5.286098 -0.988967 0.207896 20 6 0 -4.810045 -0.419456 -2.100338 21 6 0 -3.204232 2.529787 1.300507 22 6 0 2.417778 -1.300116 2.383178 23 6 0 -5.695329 -0.787491 -1.100856 24 6 0 3.954255 -0.573965 0.498316 25 6 0 -2.799553 3.644632 -0.421997 26 6 0 5.152417 -0.726605 1.207279 27 6 0 3.990787 -0.017096 -0.785963 28 6 0 6.357901 -0.324070 0.655518 29 6 0 5.190862 0.386940 -1.349317 30 6 0 6.380033 0.235810 -0.627371 31 6 0 7.626269 0.652448 -1.204459 32 1 0 -1.530054 -1.997434 1.061931 33 1 0 -0.313451 1.081793 1.108052 34 1 0 -1.735755 0.429439 1.952774 35 1 0 -0.160519 -2.178884 -1.666727 36 1 0 -1.815208 -2.714677 -1.308051 37 1 0 -0.436359 -3.526931 -0.546357 38 1 0 -1.012996 1.183530 -1.365892 39 1 0 -2.758173 0.034101 -2.532329 40 1 0 -5.982972 -1.275810 0.984920 41 1 0 -5.163920 -0.272682 -3.113436 42 1 0 -3.613645 2.120692 2.212714 43 1 0 3.102710 -1.306938 3.218030 44 1 0 -2.867105 4.390575 -1.200650 45 1 0 5.152875 -1.174116 2.194874 46 1 0 3.064552 0.097141 -1.336343 47 1 0 7.280858 -0.447050 1.210494 48 1 0 5.210562 0.819760 -2.343036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447653 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599738 4.266360 6.292703 0.000000 5 N 5.073793 3.507174 6.083332 2.957231 0.000000 6 N 2.560109 5.326262 8.705820 3.094901 4.811220 7 N 5.960551 4.643810 6.400486 2.824450 1.353472 8 N 7.159366 4.714808 5.975920 4.773112 2.188169 9 N 9.347974 12.814220 15.748440 9.486942 11.059496 10 C 3.851023 2.891660 5.669537 1.406765 2.467393 11 C 2.834447 3.106931 6.372563 2.392343 3.829927 12 C 3.663083 2.940856 6.368573 2.407124 1.449637 13 C 5.014885 2.369897 4.133600 2.419628 2.855128 14 C 3.920839 4.114561 6.398561 2.824122 5.019517 15 C 1.745011 4.151616 7.839119 3.014474 4.311983 16 C 5.234338 1.352219 3.588365 3.734406 3.369800 17 C 6.251438 3.613587 3.610516 2.746003 3.612759 18 C 2.534319 6.247268 9.963067 4.362969 5.656513 19 C 6.542724 2.333202 2.343813 4.864701 4.395318 20 C 7.400205 4.108172 2.353828 4.133953 4.586058 21 C 5.943039 3.577804 5.813146 4.189386 1.340465 22 C 1.715535 6.006727 10.147155 5.111150 5.868206 23 C 7.497851 3.587439 1.341132 4.989542 4.889723 24 C 3.981577 7.622261 11.115916 5.148991 6.607337 25 C 7.097824 5.189454 6.301239 4.032849 2.089274 26 C 4.705540 8.724339 12.422927 6.530713 7.789598 27 C 4.968970 8.021226 11.039780 4.836137 6.610102 28 C 6.079533 9.992585 13.521730 7.446640 8.795485 29 C 6.287218 9.382407 12.256667 6.008151 7.765932 30 C 6.759387 10.288718 13.447100 7.223093 8.785661 31 C 8.190410 11.681610 14.707691 8.451542 10.023945 32 H 2.775224 2.359755 6.080340 3.304499 4.075689 33 H 3.334325 3.904261 7.419161 2.568784 2.075252 34 H 3.346362 2.317419 6.386287 3.352882 2.059637 35 H 4.388041 4.965885 6.944827 2.534689 5.202584 36 H 4.787515 3.923972 5.467588 3.116683 5.151465 37 H 3.827480 4.628480 7.092628 3.850429 5.928581 38 H 5.212869 4.584337 6.350533 0.972470 2.488779 39 H 6.458623 4.491695 4.493296 2.328693 3.847264 40 H 6.949125 2.570430 2.608405 5.836230 5.085626 41 H 8.353031 5.191087 2.597651 4.752836 5.391569 42 H 5.823241 3.153816 5.825038 4.845588 2.128019 43 H 2.452407 6.815839 11.105900 6.150710 6.683707 44 H 8.043819 6.191487 6.756462 4.633574 3.130130 45 H 4.439173 8.714827 12.667203 7.041131 8.081959 46 H 4.898323 7.387799 10.111644 3.882538 5.892315 47 H 6.780114 10.858912 14.518250 8.493393 9.731923 48 H 7.108278 9.845932 12.367101 6.148697 8.027107 6 7 8 9 10 6 N 0.000000 7 N 5.130418 0.000000 8 N 6.980270 2.254773 0.000000 9 N 7.612601 10.698680 12.768782 0.000000 10 C 3.203518 2.980899 4.424095 10.334662 0.000000 11 C 2.491470 4.471303 5.864697 10.046304 1.558366 12 C 3.551488 2.430230 3.603360 10.354032 1.549000 13 C 4.652254 3.361861 4.203361 11.780543 1.536038 14 C 3.034564 5.407049 6.926107 10.128079 2.553834 15 C 1.297454 4.929535 6.487762 8.869615 2.547016 16 C 5.509524 4.205672 4.390047 12.886122 2.574283 17 C 5.475838 3.643996 4.509556 12.167821 2.548439 18 C 1.379296 6.027250 7.802879 6.864822 4.411319 19 C 6.842399 5.099818 4.860402 14.184478 3.864205 20 C 6.815348 4.634450 4.967524 13.524028 3.842684 21 C 6.049430 2.199936 1.323639 12.301699 3.533944 22 C 2.314179 6.502410 7.985320 7.766087 4.791731 23 C 7.380688 5.253359 5.111322 14.449862 4.328415 24 C 2.458250 6.739044 8.670083 5.389329 5.516185 25 C 6.440842 1.321879 1.355371 11.803505 4.085031 26 C 3.736050 7.974630 9.821633 4.831790 6.818988 27 C 2.841433 6.462348 8.566853 4.832301 5.547229 28 C 4.873877 8.821465 10.748183 3.509340 7.912312 29 C 4.224027 7.476214 9.610429 3.509752 6.841438 30 C 5.069689 8.600165 10.652761 2.595174 7.922885 31 C 6.470819 9.731211 11.799448 1.160001 9.244387 32 H 3.327966 4.961005 5.978792 10.940197 2.140744 33 H 2.964171 2.720439 4.198895 9.368980 2.164732 34 H 3.991386 3.305039 3.917085 10.998397 2.197746 35 H 2.808525 5.334661 7.110544 9.347445 2.830013 36 H 4.068646 5.512384 6.830455 11.091862 2.771330 37 H 3.274988 6.411614 7.883658 10.194427 3.500353 38 H 3.769560 1.992460 4.082291 9.653260 1.934935 39 H 5.247106 3.539414 4.825796 11.464116 2.713513 40 H 7.577895 5.922767 5.388290 15.027508 4.725740 41 H 7.554819 5.217782 5.568756 13.929972 4.711417 42 H 6.375445 3.227746 2.152861 12.897771 3.925034 43 H 3.356744 7.350545 8.732748 7.730687 5.807881 44 H 7.161984 2.101103 2.150413 12.002124 4.923944 45 H 4.091019 8.431122 10.131582 5.633758 7.126136 46 H 2.472596 5.647298 7.818238 5.649925 4.744664 47 H 5.836515 9.802467 11.669749 3.492127 8.900154 48 H 4.856444 7.560805 9.749237 3.492491 7.154477 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526763 2.528185 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900733 3.870975 2.495322 0.000000 16 C 3.166838 3.088441 1.393900 3.837542 4.492085 17 C 3.567242 3.638348 1.394849 3.628497 4.912761 18 C 3.672809 4.411992 5.890265 4.293292 2.217677 19 C 4.447716 4.387821 2.448947 4.860649 5.831855 20 C 4.744799 4.797888 2.438521 4.689550 6.168722 21 C 4.829819 2.528380 3.456452 6.032858 5.414213 22 C 3.915454 4.551356 6.182103 4.770526 2.436309 23 C 5.075541 5.073224 2.792477 5.193524 6.529440 24 C 4.941083 5.523954 7.021231 5.352801 3.585983 25 C 5.612394 3.475188 4.082782 6.531279 6.171793 26 C 6.160075 6.703415 8.326685 6.588528 4.722500 27 C 5.226068 5.710819 7.009156 5.442381 4.126572 28 C 7.353988 7.817137 9.424483 7.674138 5.972504 29 C 6.587459 6.981233 8.277666 6.710273 5.511262 30 C 7.538429 7.938878 9.403983 7.727846 6.302863 31 C 8.919136 9.262534 10.705729 9.041849 7.719960 32 H 1.093361 2.820321 2.635199 2.149332 2.110265 33 H 2.842346 1.091642 3.462464 4.184321 2.624647 34 H 2.746493 1.088993 2.863176 4.224695 3.072729 35 H 2.167598 4.191677 3.541379 1.090545 2.755718 36 H 2.171108 4.245504 2.704242 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726277 38 H 3.224506 2.424313 2.713546 3.780866 3.754889 39 H 3.754986 3.880115 2.130443 3.634338 4.939077 40 H 5.160546 5.068029 3.424298 5.641074 6.474515 41 H 5.625908 5.705849 3.422496 5.392444 7.024408 42 H 4.988064 2.864140 3.752892 6.272107 5.569381 43 H 4.950296 5.421959 7.181675 5.813764 3.495942 44 H 6.467500 4.458299 4.880750 7.254563 7.021133 45 H 6.338535 6.921013 8.607433 6.861665 4.845927 46 H 4.583194 5.063702 6.148134 4.728040 3.726656 47 H 8.289266 8.742815 10.415728 8.629962 6.866039 48 H 7.054661 7.380788 8.513494 7.064879 6.144468 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796805 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135676 2.424647 0.000000 21 C 3.512635 4.146281 6.839443 4.231972 4.779373 22 C 6.655697 7.280751 1.367527 8.011140 8.550960 23 C 2.364904 2.384065 8.635370 1.385963 1.384970 24 C 7.900720 7.769912 1.475711 9.254225 9.142748 25 C 4.684801 4.171958 7.311854 5.296217 4.834844 26 C 9.124261 9.134439 2.510007 10.489528 10.501682 27 C 8.074012 7.529427 2.484058 9.380452 8.907532 28 C 10.313601 10.123241 3.780474 11.671553 11.503341 29 C 9.392829 8.694987 3.763682 10.681045 10.061434 30 C 10.435252 9.928397 4.269683 11.759947 11.305612 31 C 11.783002 11.147784 5.704833 13.092677 12.514531 32 H 2.751537 3.851408 4.310060 3.981738 4.821649 33 H 4.138267 4.472282 3.620163 5.461276 5.724236 34 H 2.923654 4.159930 4.699411 4.202548 5.157480 35 H 4.563987 3.834133 4.110209 5.585845 4.990160 36 H 3.375111 3.006815 5.356553 4.162120 3.855490 37 H 4.556898 4.632036 4.321599 5.525407 5.585731 38 H 3.997437 2.872093 4.913268 5.045390 4.186473 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647534 1.082441 3.409973 41 H 3.839279 2.163302 8.902123 3.399889 1.083115 42 H 3.413916 4.633005 7.091054 4.060342 5.146469 43 H 7.573004 8.317818 2.212378 8.918190 9.575195 44 H 5.569265 4.710976 8.037688 6.064239 5.265059 45 H 9.262118 9.535479 2.740317 10.628006 10.875575 46 H 7.297135 6.558678 2.673346 8.561405 7.928420 47 H 11.252917 11.158222 4.654763 12.618528 12.536040 48 H 9.718198 8.765732 4.630848 10.952562 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888202 0.000000 23 C 4.793374 8.844421 0.000000 24 C 7.843515 2.537866 9.783528 0.000000 25 C 2.091331 7.716222 5.337609 8.016075 0.000000 26 C 8.969190 3.031485 11.090752 1.400543 9.219332 27 C 7.912539 3.763503 9.721806 1.400290 7.723305 28 C 9.999744 4.411580 12.189337 2.421708 10.038455 29 C 9.060406 4.946481 10.952177 2.422041 8.678664 30 C 10.041772 5.207873 12.127890 2.794156 9.794235 31 C 11.273820 6.619065 13.399594 4.229328 10.874887 32 H 4.832754 4.221058 4.846764 5.693994 5.970475 33 H 3.238879 3.841751 6.110491 4.618077 3.884571 34 H 2.644492 4.519784 5.146241 5.958060 4.136263 35 H 6.343520 4.880736 5.735007 4.918795 6.513616 36 H 6.019830 5.791747 4.337317 6.413448 6.495755 37 H 6.910561 4.656928 5.955566 5.393407 7.551917 38 H 3.704539 5.656345 5.087181 5.589064 3.184297 39 H 4.595437 7.261737 3.369126 7.389942 4.182241 40 H 4.722664 8.516356 2.161401 9.973858 6.026966 41 H 5.583646 9.420751 2.144272 9.812066 5.308429 42 H 1.080324 6.936069 4.875519 8.214223 3.150689 43 H 7.627245 1.079887 9.814687 2.942656 8.520830 44 H 3.135597 8.553231 5.900946 8.606050 1.080414 45 H 9.184771 2.744465 11.344374 2.162216 9.659682 46 H 7.222769 4.025603 8.807584 2.146609 6.914365 47 H 10.899851 5.074687 13.184826 3.404349 11.000980 48 H 9.327827 5.884778 11.093454 3.405005 8.708170 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399914 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803790 6.149483 8.073732 7.527953 8.391103 33 H 5.758113 4.829216 6.832874 6.067862 6.966356 34 H 7.024181 6.363439 8.231519 7.673567 8.518254 35 H 6.212594 4.762607 7.164004 5.943188 7.049102 36 H 7.669884 6.423325 8.739010 7.662033 8.736743 37 H 6.492417 5.654730 7.606890 6.901358 7.786397 38 H 6.948535 5.178384 7.790319 6.254812 7.490024 39 H 8.782983 6.971434 9.664029 8.044326 9.336829 40 H 11.151142 10.207657 12.381900 11.535509 12.558996 41 H 11.193813 9.449398 12.122707 10.524673 11.819558 42 H 9.271561 8.449237 10.384288 9.654704 10.559000 43 H 2.929369 4.299341 4.257788 5.300025 5.282805 44 H 9.813072 8.162733 10.524921 8.999001 10.153831 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280773 3.311176 0.000000 34 H 9.882578 2.593381 1.778220 0.000000 35 H 8.298446 3.058451 4.284251 4.731332 0.000000 36 H 10.024457 2.492502 4.744050 4.530426 1.775870 37 H 9.105288 2.474292 4.898215 4.856639 1.774414 38 H 8.657078 4.034873 2.572958 3.479164 3.481817 39 H 10.487241 4.307449 4.508515 4.617118 3.520565 40 H 13.918441 4.511668 6.141410 4.677977 6.461249 41 H 12.964914 5.797710 6.571348 6.157254 5.546224 42 H 11.839277 4.756534 3.631924 2.540547 6.742441 43 H 6.622702 5.156361 4.672066 5.294018 5.938839 44 H 11.139322 6.907505 4.774860 5.187931 7.120437 45 H 4.583610 6.828100 6.012572 7.076950 6.644823 46 H 4.597284 5.590113 4.284334 5.828521 3.961127 47 H 2.675855 8.947510 7.747347 9.089473 8.164052 48 H 2.675816 8.060166 6.518696 8.176653 6.188519 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980314 4.815868 0.000000 39 H 3.153382 4.692106 2.393200 0.000000 40 H 4.969740 6.178776 6.022901 4.948357 0.000000 41 H 4.520689 6.287278 4.733354 2.493876 4.298097 42 H 6.245876 7.042959 4.521955 5.253678 4.319423 43 H 6.830304 5.623521 6.644833 8.319554 9.356141 44 H 7.183496 8.308039 3.708121 4.556764 6.825925 45 H 7.949716 6.655044 7.500367 9.294672 11.201848 46 H 5.631978 5.100426 4.219894 5.944618 9.440919 47 H 9.706884 8.492798 8.836547 10.724848 13.291610 48 H 7.932520 7.349115 6.310294 8.009609 11.864312 41 42 43 44 45 41 H 0.000000 42 H 6.041480 0.000000 43 H 10.463954 7.607150 0.000000 44 H 5.538960 4.166622 9.360826 0.000000 45 H 11.637311 9.365252 2.295139 10.335155 0.000000 46 H 8.426303 7.828722 4.766048 7.323697 4.294960 47 H 13.175708 11.237790 4.714501 11.497711 2.454779 48 H 10.460250 10.015684 6.315959 8.905306 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478097 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970038407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548879954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2341 1730. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003490 -0.000002531 2 9 0.000000366 -0.000002262 -0.000000538 3 9 -0.000000360 0.000002049 0.000000504 4 8 -0.000000237 0.000001826 0.000000575 5 7 0.000000223 -0.000000829 0.000003474 6 7 0.000000365 -0.000000314 -0.000001610 7 7 0.000000354 0.000000517 0.000003883 8 7 0.000000205 -0.000000865 0.000005753 9 7 -0.000000271 0.000001946 -0.000000653 10 6 -0.000000042 0.000000088 0.000000140 11 6 0.000000019 -0.000000222 -0.000001657 12 6 0.000000124 -0.000001414 0.000001337 13 6 -0.000000241 0.000000717 0.000000084 14 6 -0.000000209 0.000000951 -0.000003175 15 6 -0.000000089 -0.000001670 -0.000001605 16 6 0.000000089 -0.000000575 0.000000189 17 6 -0.000000357 0.000002464 0.000000745 18 6 0.000000219 -0.000001580 -0.000001944 19 6 0.000000187 -0.000000215 0.000000187 20 6 -0.000000495 0.000002964 0.000000674 21 6 0.000000274 -0.000001576 0.000004050 22 6 0.000000555 -0.000003049 -0.000002134 23 6 -0.000000358 0.000001526 0.000000230 24 6 0.000000142 -0.000000759 -0.000001514 25 6 -0.000000256 0.000000583 0.000006002 26 6 0.000000206 -0.000001771 -0.000002076 27 6 -0.000000210 0.000000881 -0.000000779 28 6 0.000000126 -0.000001197 -0.000001601 29 6 -0.000000377 0.000001656 -0.000000584 30 6 -0.000000083 0.000000674 -0.000001208 31 6 -0.000000301 0.000001337 -0.000000716 32 1 0.000000313 -0.000001333 -0.000002196 33 1 0.000000299 -0.000001562 0.000001575 34 1 0.000000500 -0.000002592 0.000001082 35 1 -0.000000461 0.000002181 -0.000002680 36 1 -0.000000352 0.000001757 -0.000003037 37 1 -0.000000242 0.000000688 -0.000004432 38 1 -0.000000297 0.000001826 0.000001927 39 1 -0.000000525 0.000003474 0.000000856 40 1 0.000000168 -0.000001213 -0.000000193 41 1 -0.000000763 0.000004267 0.000000959 42 1 0.000000643 -0.000002758 0.000003757 43 1 0.000000700 -0.000004357 -0.000002350 44 1 -0.000000057 0.000001618 0.000006637 45 1 0.000000502 -0.000003119 -0.000002731 46 1 -0.000000290 0.000001677 -0.000000431 47 1 0.000000319 -0.000001882 -0.000002219 48 1 -0.000000498 0.000002937 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000085 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 2.32D-11 DEPred=-3.99D-11 R=-5.82D-01 Trust test=-5.82D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00258 0.00338 0.00465 0.00503 0.00613 Eigenvalues --- 0.00726 0.00946 0.01233 0.01481 0.01643 Eigenvalues --- 0.01713 0.01828 0.01921 0.02022 0.02101 Eigenvalues --- 0.02150 0.02154 0.02164 0.02195 0.02207 Eigenvalues --- 0.02213 0.02216 0.02241 0.02248 0.02265 Eigenvalues --- 0.02276 0.02286 0.02288 0.02334 0.02471 Eigenvalues --- 0.02515 0.02557 0.02714 0.03747 0.03895 Eigenvalues --- 0.04995 0.05268 0.05376 0.05616 0.05651 Eigenvalues --- 0.05710 0.06029 0.06530 0.06627 0.06917 Eigenvalues --- 0.07645 0.08427 0.08540 0.09317 0.12374 Eigenvalues --- 0.14538 0.15339 0.15483 0.15890 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16023 Eigenvalues --- 0.16030 0.16105 0.16214 0.16446 0.16874 Eigenvalues --- 0.17456 0.19410 0.21291 0.21917 0.22141 Eigenvalues --- 0.22822 0.22955 0.23283 0.23920 0.24123 Eigenvalues --- 0.24258 0.24729 0.24852 0.25007 0.25253 Eigenvalues --- 0.25512 0.25899 0.26155 0.26581 0.27271 Eigenvalues --- 0.28554 0.29011 0.29847 0.31211 0.32273 Eigenvalues --- 0.32702 0.33192 0.34161 0.34515 0.34525 Eigenvalues --- 0.34602 0.34667 0.34823 0.35054 0.35083 Eigenvalues --- 0.35490 0.35523 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35865 0.36059 0.36127 0.36374 Eigenvalues --- 0.36599 0.40512 0.41676 0.42146 0.42596 Eigenvalues --- 0.43063 0.43617 0.44330 0.46032 0.46512 Eigenvalues --- 0.46755 0.46931 0.47553 0.47833 0.48025 Eigenvalues --- 0.48285 0.49145 0.49666 0.50205 0.52401 Eigenvalues --- 0.52564 0.53614 0.55431 0.56465 0.61638 Eigenvalues --- 0.64334 0.65593 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.28811483D-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= 2.57570066D-03 Quartic linear search produced a step of -0.68737. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19208 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 -0.00000 0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 0.00000 1.94513 A16 1.96075 -0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 -0.00000 0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 -0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 0.00000 1.90051 A25 1.94869 -0.00000 -0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.691819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700883 2.596247 2 9 0 -3.549674 -1.000750 1.766268 3 9 0 -6.991791 -0.957064 -1.399292 4 8 0 -0.814823 0.236780 -1.265388 5 7 0 -2.119578 2.019190 0.700783 6 7 0 1.555880 -1.052536 0.249814 7 7 0 -1.849184 2.725835 -0.421459 8 7 0 -3.659176 3.572163 0.623366 9 7 0 8.633507 0.989670 -1.670676 10 6 0 -1.514223 -0.222246 -0.134405 11 6 0 -0.878658 -1.580658 0.289010 12 6 0 -1.367555 0.817607 1.004276 13 6 0 -2.998774 -0.433036 -0.467701 14 6 0 -0.818999 -2.561782 -0.886275 15 6 0 0.489608 -1.408124 0.897894 16 6 0 -3.943030 -0.806593 0.487179 17 6 0 -3.470917 -0.247078 -1.766972 18 6 0 2.659174 -0.984100 1.074747 19 6 0 -5.286094 -0.988988 0.207892 20 6 0 -4.810048 -0.419434 -2.100333 21 6 0 -3.204244 2.529780 1.300487 22 6 0 2.417776 -1.300081 2.383187 23 6 0 -5.695329 -0.787489 -1.100856 24 6 0 3.954255 -0.573958 0.498316 25 6 0 -2.799544 3.644627 -0.422010 26 6 0 5.152421 -0.726629 1.207267 27 6 0 3.990783 -0.017064 -0.785952 28 6 0 6.357905 -0.324100 0.655503 29 6 0 5.190858 0.386966 -1.349309 30 6 0 6.380034 0.235806 -0.627375 31 6 0 7.626271 0.652437 -1.204467 32 1 0 -1.530051 -1.997433 1.061941 33 1 0 -0.313458 1.081787 1.108062 34 1 0 -1.735769 0.429436 1.952774 35 1 0 -0.160511 -2.178900 -1.666714 36 1 0 -1.815205 -2.714681 -1.308043 37 1 0 -0.436364 -3.526940 -0.546339 38 1 0 -1.012986 1.183526 -1.365885 39 1 0 -2.758177 0.034133 -2.532321 40 1 0 -5.982967 -1.275844 0.984912 41 1 0 -5.163926 -0.272642 -3.113428 42 1 0 -3.613667 2.120687 2.212691 43 1 0 3.102707 -1.306885 3.218040 44 1 0 -2.867087 4.390571 -1.200663 45 1 0 5.152880 -1.174163 2.194851 46 1 0 3.064545 0.097195 -1.336322 47 1 0 7.280866 -0.447104 1.210467 48 1 0 5.210556 0.819804 -2.343019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599727 4.266360 6.292704 0.000000 5 N 5.073774 3.507202 6.083326 2.957229 0.000000 6 N 2.560109 5.326255 8.705822 3.094900 4.811223 7 N 5.960526 4.643839 6.400492 2.824449 1.353472 8 N 7.159350 4.714844 5.975899 4.773104 2.188169 9 N 9.347973 12.814221 15.748440 9.486941 11.059502 10 C 3.851014 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106914 6.372568 2.392343 3.829927 12 C 3.663066 2.940867 6.368566 2.407124 1.449637 13 C 5.014881 2.369897 4.133600 2.419628 2.855128 14 C 3.920846 4.114534 6.398567 2.824127 5.019518 15 C 1.745011 4.151605 7.839122 3.014471 4.311982 16 C 5.234331 1.352219 3.588365 3.734407 3.369814 17 C 6.251440 3.613587 3.610516 2.746004 3.612741 18 C 2.534319 6.247261 9.963068 4.362962 5.656507 19 C 6.542720 2.333202 2.343813 4.864702 4.395327 20 C 7.400209 4.108172 2.353828 4.133954 4.586041 21 C 5.943025 3.577837 5.813124 4.189379 1.340465 22 C 1.715535 6.006717 10.147155 5.111139 5.868188 23 C 7.497852 3.587439 1.341132 4.989542 4.889718 24 C 3.981576 7.622257 11.115917 5.148986 6.607334 25 C 7.097802 5.189488 6.301236 4.032844 2.089274 26 C 4.705541 8.724339 12.422928 6.530711 7.789610 27 C 4.968968 8.021219 11.039779 4.836129 6.610086 28 C 6.079533 9.992586 13.521731 7.446639 8.795498 29 C 6.287216 9.382403 12.256666 6.008145 7.765920 30 C 6.759386 10.288717 13.447100 7.223090 8.785663 31 C 8.190409 11.681611 14.707691 8.451541 10.023950 32 H 2.775224 2.359731 6.080349 3.304500 4.075689 33 H 3.334296 3.904266 7.419156 2.568787 2.075252 34 H 3.346351 2.317427 6.386274 3.352882 2.059637 35 H 4.388042 4.965866 6.944838 2.534698 5.202590 36 H 4.787523 3.923944 5.467595 3.116682 5.151462 37 H 3.827495 4.628443 7.092631 3.850435 5.928582 38 H 5.212849 4.584346 6.350539 0.972470 2.488775 39 H 6.458627 4.491695 4.493296 2.328693 3.847236 40 H 6.949120 2.570430 2.608404 5.836231 5.085642 41 H 8.353037 5.191088 2.597650 4.752837 5.391545 42 H 5.823234 3.153847 5.825006 4.845582 2.128019 43 H 2.452409 6.815829 11.105900 6.150696 6.683683 44 H 8.043794 6.191522 6.756466 4.633568 3.130130 45 H 4.439173 8.714827 12.667203 7.041129 8.081980 46 H 4.898320 7.387789 10.111642 3.882526 5.892282 47 H 6.780115 10.858915 14.518252 8.493393 9.731944 48 H 7.108276 9.845928 12.367100 6.148691 8.027087 6 7 8 9 10 6 N 0.000000 7 N 5.130414 0.000000 8 N 6.980272 2.254773 0.000000 9 N 7.612601 10.698674 12.768789 0.000000 10 C 3.203520 2.980902 4.424091 10.334665 0.000000 11 C 2.491470 4.471304 5.864694 10.046305 1.558366 12 C 3.551495 2.430230 3.603360 10.354044 1.549000 13 C 4.652256 3.361869 4.203354 11.780544 1.536038 14 C 3.034563 5.407053 6.926103 10.128078 2.553835 15 C 1.297454 4.929529 6.487761 8.869615 2.547015 16 C 5.509522 4.205693 4.390060 12.886124 2.574283 17 C 5.475844 3.643985 4.509519 12.167822 2.548439 18 C 1.379295 6.027233 7.802874 6.864822 4.411316 19 C 6.842398 5.099837 4.860409 14.184478 3.864204 20 C 6.815354 4.634442 4.967484 13.524029 3.842684 21 C 6.049436 2.199937 1.323639 12.301711 3.533940 22 C 2.314179 6.502383 7.985305 7.766085 4.791724 23 C 7.380690 5.253365 5.111304 14.449863 4.328415 24 C 2.458250 6.739030 8.670081 5.389329 5.516184 25 C 6.440839 1.321879 1.355371 11.803501 4.085031 26 C 3.736046 7.974630 9.821650 4.831790 6.818990 27 C 2.841437 6.462319 8.566832 4.832301 5.547225 28 C 4.873874 8.821466 10.748201 3.509340 7.912315 29 C 4.224030 7.476190 9.610413 3.509752 6.841436 30 C 5.069689 8.600156 10.652764 2.595174 7.922886 31 C 6.470820 9.731204 11.799453 1.160001 9.244389 32 H 3.327965 4.961006 5.978790 10.940197 2.140744 33 H 2.964178 2.720437 4.198897 9.368994 2.164732 34 H 3.991399 3.305039 3.917085 10.998415 2.197746 35 H 2.808518 5.334669 7.110545 9.347439 2.830018 36 H 4.068643 5.512386 6.830446 11.091858 2.771327 37 H 3.274992 6.411618 7.883654 10.194433 3.500353 38 H 3.769553 1.992457 4.082282 9.653254 1.934936 39 H 5.247115 3.539388 4.825745 11.464116 2.713513 40 H 7.577893 5.922793 5.388311 15.027509 4.725740 41 H 7.554828 5.217766 5.568701 13.929972 4.711417 42 H 6.375456 3.227746 2.152861 12.897791 3.925029 43 H 3.356744 7.350510 8.732727 7.730683 5.807871 44 H 7.161978 2.101102 2.150413 12.002112 4.923944 45 H 4.091011 8.431131 10.131610 5.633759 7.126138 46 H 2.472605 5.647252 7.818197 5.649925 4.744656 47 H 5.836511 9.802476 11.669778 3.492126 8.900159 48 H 4.856449 7.560772 9.749209 3.492491 7.154474 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900733 3.870976 2.495323 0.000000 16 C 3.166831 3.088444 1.393901 3.837529 4.492082 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411991 5.890263 4.293294 2.217677 19 C 4.447713 4.387820 2.448947 4.860640 5.831853 20 C 4.744810 4.797878 2.438521 4.689569 6.168729 21 C 4.829817 2.528380 3.456442 6.032854 5.414214 22 C 3.915454 4.551344 6.182099 4.770533 2.436309 23 C 5.075545 5.073218 2.792477 5.193530 6.529443 24 C 4.941083 5.523958 7.021230 5.352802 3.585983 25 C 5.612393 3.475187 4.082783 6.531280 6.171788 26 C 6.160071 6.703429 8.326686 6.588517 4.722497 27 C 5.226072 5.710813 7.009154 5.442394 4.126574 28 C 7.353985 7.817152 9.424484 7.674129 5.972502 29 C 6.587462 6.981232 8.277664 6.710283 5.511264 30 C 7.538429 7.938886 9.403983 7.727846 6.302863 31 C 8.919136 9.262544 10.705730 9.041849 7.719961 32 H 1.093361 2.820317 2.635203 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184322 2.624642 34 H 2.746494 1.088993 2.863170 4.224695 3.072735 35 H 2.167598 4.191682 3.541385 1.090545 2.755714 36 H 2.171107 4.245501 2.704240 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726282 38 H 3.224505 2.424310 2.713552 3.780871 3.754882 39 H 3.755003 3.880101 2.130443 3.634371 4.939088 40 H 5.160539 5.068032 3.424298 5.641059 6.474511 41 H 5.625923 5.705836 3.422496 5.392473 7.024419 42 H 4.988063 2.864140 3.752878 6.272102 5.569386 43 H 4.950297 5.421942 7.181669 5.813772 3.495943 44 H 6.467499 4.458298 4.880754 7.254564 7.021125 45 H 6.338527 6.921033 8.607435 6.861644 4.845921 46 H 4.583202 5.063684 6.148128 4.728066 3.726661 47 H 8.289261 8.742836 10.415731 8.629948 6.866036 48 H 7.054667 7.380781 8.513491 7.064896 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796807 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512643 4.146247 6.839443 4.231973 4.779336 22 C 6.655692 7.280751 1.367527 8.011137 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769914 1.475711 9.254224 9.142749 25 C 4.684821 4.171934 7.311840 5.296234 4.834821 26 C 9.124261 9.134441 2.510007 10.489528 10.501685 27 C 8.074008 7.529427 2.484058 9.380449 8.907532 28 C 10.313602 10.123243 3.780473 11.671553 11.503343 29 C 9.392826 8.694987 3.763681 10.681042 10.061434 30 C 10.435251 9.928398 4.269683 11.759947 11.305613 31 C 11.783002 11.147785 5.704833 13.092678 12.514532 32 H 2.751530 3.851422 4.310060 3.981737 4.821664 33 H 4.138269 4.472275 3.620158 5.461276 5.724228 34 H 2.923651 4.159918 4.699419 4.202541 5.157465 35 H 4.563981 3.834159 4.110204 5.585843 4.990184 36 H 3.375095 3.006837 5.356553 4.162109 3.855511 37 H 4.556880 4.632057 4.321609 5.525392 5.585750 38 H 3.997446 2.872093 4.913253 5.045398 4.186475 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413918 4.632969 7.091061 4.060333 5.146428 43 H 7.572998 8.317816 2.212378 8.918186 9.575195 44 H 5.569288 4.710955 8.037670 6.064262 5.265041 45 H 9.262118 9.535481 2.740315 10.628005 10.875577 46 H 7.297128 6.558676 2.673346 8.561399 7.928419 47 H 11.252920 11.158225 4.654763 12.618529 12.536043 48 H 9.718195 8.765731 4.630848 10.952559 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793353 8.844421 0.000000 24 C 7.843518 2.537865 9.783528 0.000000 25 C 2.091330 7.716198 5.337608 8.016063 0.000000 26 C 8.969211 3.031488 11.090753 1.400543 9.219337 27 C 7.912526 3.763499 9.721805 1.400290 7.723276 28 C 9.999766 4.411581 12.189338 2.421708 10.038461 29 C 9.060398 4.946477 10.952175 2.422041 8.678639 30 C 10.041780 5.207871 12.127890 2.794155 9.794228 31 C 11.273831 6.619063 13.399595 4.229328 10.874882 32 H 4.832752 4.221058 4.846772 5.693994 5.970475 33 H 3.238882 3.841729 6.110487 4.618079 3.884571 34 H 2.644492 4.519782 5.146229 5.958072 4.136262 35 H 6.343521 4.880736 5.735017 4.918790 6.513620 36 H 6.019821 5.791753 4.337322 6.413446 6.495751 37 H 6.910556 4.656945 5.955568 5.393416 7.551917 38 H 3.704531 5.656322 5.087187 5.589051 3.184291 39 H 4.595395 7.261738 3.369126 7.389945 4.182200 40 H 4.722677 8.516352 2.161401 9.973856 6.026994 41 H 5.583599 9.420755 2.144272 9.812070 5.308393 42 H 1.080324 6.936067 4.875489 8.214234 3.150689 43 H 7.627230 1.079887 9.814686 2.942654 8.520798 44 H 3.135597 8.553203 5.900950 8.606032 1.080414 45 H 9.184803 2.744471 11.344375 2.162216 9.659697 46 H 7.222738 4.025597 8.807581 2.146609 6.914317 47 H 10.899883 5.074690 13.184828 3.404349 11.000996 48 H 9.327809 5.884773 11.093452 3.405004 8.708135 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149486 8.073728 7.527955 8.391102 33 H 5.758129 4.829209 6.832892 6.067861 6.966366 34 H 7.024203 6.363441 8.231542 7.673572 8.518270 35 H 6.212576 4.762617 7.163988 5.943196 7.049097 36 H 7.669872 6.423334 8.739000 7.662039 8.736740 37 H 6.492410 5.654757 7.606885 6.901381 7.786405 38 H 6.948529 5.178364 7.790314 6.254796 7.490015 39 H 8.782986 6.971434 9.664032 8.044326 9.336830 40 H 11.151141 10.207653 12.381900 11.535506 12.558995 41 H 11.193816 9.449400 12.122709 10.524674 11.819560 42 H 9.271590 8.449231 10.384318 9.654703 10.559015 43 H 2.929374 4.299334 4.257790 5.300017 5.282801 44 H 9.813071 8.162696 10.524920 8.998968 10.153816 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280786 3.311167 0.000000 34 H 9.882595 2.593376 1.778220 0.000000 35 H 8.298441 3.058451 4.284257 4.731336 0.000000 36 H 10.024454 2.492505 4.744047 4.530421 1.775870 37 H 9.105295 2.474289 4.898215 4.856638 1.774414 38 H 8.657071 4.034873 2.572957 3.479161 3.481827 39 H 10.487243 4.307467 4.508505 4.617105 3.520605 40 H 13.918441 4.511661 6.141411 4.677973 6.461240 41 H 12.964916 5.797729 6.571339 6.157238 5.546256 42 H 11.839296 4.756532 3.631927 2.540548 6.742441 43 H 6.622698 5.156362 4.672039 5.294012 5.938840 44 H 11.139309 6.907506 4.774859 5.187931 7.120442 45 H 4.583610 6.828091 6.012593 7.076978 6.644796 46 H 4.597285 5.590120 4.284312 5.828511 3.961155 47 H 2.675855 8.947504 7.747370 9.089501 8.164030 48 H 2.675816 8.060172 6.518691 8.176653 6.188536 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980317 4.815874 0.000000 39 H 3.153416 4.692140 2.393192 0.000000 40 H 4.969722 6.178751 6.022911 4.948357 0.000000 41 H 4.520719 6.287308 4.733353 2.493877 4.298097 42 H 6.245864 7.042953 4.521948 5.253637 4.319427 43 H 6.830313 5.623541 6.644806 8.319552 9.356137 44 H 7.183494 8.308040 3.708115 4.556723 6.825958 45 H 7.949696 6.655023 7.500364 9.294674 11.201848 46 H 5.631998 5.100469 4.219864 5.944618 9.440913 47 H 9.706869 8.492785 8.836545 10.724851 13.291612 48 H 7.932533 7.349146 6.310275 8.009608 11.864309 41 42 43 44 45 41 H 0.000000 42 H 6.041430 0.000000 43 H 10.463956 7.607145 0.000000 44 H 5.538926 4.166622 9.360789 0.000000 45 H 11.637313 9.365292 2.295156 10.335165 0.000000 46 H 8.426305 7.828698 4.766037 7.323642 4.294959 47 H 13.175711 11.237831 4.714507 11.497721 2.454780 48 H 10.460251 10.015673 6.315949 8.905261 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976122581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554963891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3013 2439. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3060 377. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000651 -0.000003594 -0.000002312 2 9 0.000000413 -0.000002305 -0.000000393 3 9 -0.000000345 0.000002022 0.000000475 4 8 -0.000000238 0.000001714 0.000000645 5 7 0.000000195 -0.000000919 0.000003201 6 7 0.000000136 -0.000000256 -0.000001734 7 7 -0.000000070 0.000000577 0.000004145 8 7 0.000000375 -0.000000635 0.000005788 9 7 -0.000000199 0.000001965 -0.000000650 10 6 0.000000017 0.000000243 0.000000083 11 6 0.000000013 -0.000000470 -0.000001843 12 6 0.000000276 -0.000001379 0.000001554 13 6 -0.000000110 0.000000722 0.000000422 14 6 -0.000000268 0.000001179 -0.000003036 15 6 -0.000000043 -0.000001269 -0.000001768 16 6 0.000000109 -0.000000473 -0.000000021 17 6 -0.000000455 0.000002314 0.000000474 18 6 0.000000443 -0.000001567 -0.000001642 19 6 -0.000000028 -0.000000174 -0.000000018 20 6 -0.000000463 0.000002917 0.000000672 21 6 0.000000320 -0.000001648 0.000004284 22 6 0.000000469 -0.000003224 -0.000002300 23 6 -0.000000277 0.000001563 0.000000459 24 6 0.000000027 -0.000000836 -0.000001598 25 6 0.000000002 0.000000533 0.000005551 26 6 0.000000184 -0.000001755 -0.000002045 27 6 -0.000000146 0.000000818 -0.000000735 28 6 0.000000255 -0.000001074 -0.000002007 29 6 -0.000000181 0.000001711 -0.000000530 30 6 0.000000014 0.000000630 -0.000001073 31 6 -0.000000669 0.000001254 -0.000000614 32 1 0.000000159 -0.000001399 -0.000002179 33 1 0.000000308 -0.000001476 0.000001623 34 1 0.000000474 -0.000002610 0.000001115 35 1 -0.000000455 0.000002198 -0.000002764 36 1 -0.000000374 0.000001738 -0.000003050 37 1 -0.000000190 0.000000707 -0.000004462 38 1 -0.000000304 0.000001783 0.000001922 39 1 -0.000000583 0.000003413 0.000000805 40 1 0.000000211 -0.000001156 -0.000000172 41 1 -0.000000708 0.000004238 0.000000969 42 1 0.000000597 -0.000002899 0.000003788 43 1 0.000000686 -0.000004404 -0.000002363 44 1 -0.000000141 0.000001644 0.000006635 45 1 0.000000509 -0.000003154 -0.000002681 46 1 -0.000000320 0.000001732 -0.000000459 47 1 0.000000256 -0.000001914 -0.000002202 48 1 -0.000000534 0.000002974 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001829 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 0.000000085 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -5.68D-11 DEPred=-3.69D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00258 0.00338 0.00465 0.00503 0.00613 Eigenvalues --- 0.00726 0.00946 0.01233 0.01481 0.01643 Eigenvalues --- 0.01713 0.01828 0.01921 0.02022 0.02101 Eigenvalues --- 0.02150 0.02154 0.02164 0.02195 0.02207 Eigenvalues --- 0.02213 0.02216 0.02241 0.02248 0.02265 Eigenvalues --- 0.02276 0.02286 0.02288 0.02334 0.02471 Eigenvalues --- 0.02515 0.02557 0.02714 0.03747 0.03895 Eigenvalues --- 0.04995 0.05268 0.05376 0.05616 0.05651 Eigenvalues --- 0.05710 0.06029 0.06530 0.06627 0.06917 Eigenvalues --- 0.07645 0.08427 0.08540 0.09317 0.12374 Eigenvalues --- 0.14538 0.15339 0.15483 0.15890 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16023 Eigenvalues --- 0.16030 0.16105 0.16214 0.16446 0.16874 Eigenvalues --- 0.17456 0.19410 0.21291 0.21917 0.22141 Eigenvalues --- 0.22822 0.22955 0.23283 0.23920 0.24123 Eigenvalues --- 0.24258 0.24729 0.24852 0.25007 0.25253 Eigenvalues --- 0.25512 0.25899 0.26155 0.26581 0.27271 Eigenvalues --- 0.28554 0.29011 0.29847 0.31211 0.32273 Eigenvalues --- 0.32702 0.33192 0.34161 0.34515 0.34525 Eigenvalues --- 0.34602 0.34667 0.34823 0.35054 0.35083 Eigenvalues --- 0.35490 0.35523 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35865 0.36059 0.36127 0.36374 Eigenvalues --- 0.36599 0.40512 0.41676 0.42146 0.42596 Eigenvalues --- 0.43063 0.43617 0.44330 0.46032 0.46512 Eigenvalues --- 0.46755 0.46931 0.47553 0.47833 0.48025 Eigenvalues --- 0.48285 0.49145 0.49666 0.50205 0.52401 Eigenvalues --- 0.52564 0.53614 0.55431 0.56465 0.61638 Eigenvalues --- 0.64334 0.65593 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.81685337D-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= 2.57570056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 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D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.481333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763377 -1.700912 2.596242 2 9 0 -3.549666 -1.000720 1.766280 3 9 0 -6.991802 -0.957058 -1.399260 4 8 0 -0.814828 0.236753 -1.265410 5 7 0 -2.119559 2.019189 0.700755 6 7 0 1.555875 -1.052539 0.249815 7 7 0 -1.849172 2.725820 -0.421498 8 7 0 -3.659134 3.572185 0.623350 9 7 0 8.633493 0.989721 -1.670648 10 6 0 -1.514222 -0.222258 -0.134418 11 6 0 -0.878662 -1.580669 0.289006 12 6 0 -1.367539 0.817605 1.004252 13 6 0 -2.998777 -0.433043 -0.467701 14 6 0 -0.819007 -2.561802 -0.886271 15 6 0 0.489603 -1.408138 0.897891 16 6 0 -3.943028 -0.806578 0.487191 17 6 0 -3.470925 -0.247101 -1.766972 18 6 0 2.659169 -0.984109 1.074748 19 6 0 -5.286096 -0.988969 0.207915 20 6 0 -4.810060 -0.419454 -2.100322 21 6 0 -3.204206 2.529801 1.300473 22 6 0 2.417772 -1.300105 2.383185 23 6 0 -5.695337 -0.787487 -1.100834 24 6 0 3.954248 -0.573956 0.498322 25 6 0 -2.799518 3.644627 -0.422041 26 6 0 5.152419 -0.726674 1.207252 27 6 0 3.990768 -0.017002 -0.785920 28 6 0 6.357902 -0.324133 0.655494 29 6 0 5.190841 0.387042 -1.349271 30 6 0 6.380023 0.235834 -0.627358 31 6 0 7.626258 0.652477 -1.204443 32 1 0 -1.530057 -1.997437 1.061940 33 1 0 -0.313440 1.081780 1.108028 34 1 0 -1.735749 0.429444 1.952755 35 1 0 -0.160520 -2.178927 -1.666714 36 1 0 -1.815213 -2.714704 -1.308037 37 1 0 -0.436372 -3.526958 -0.546329 38 1 0 -1.012988 1.183500 -1.365916 39 1 0 -2.758188 0.034093 -2.532329 40 1 0 -5.982966 -1.275809 0.984944 41 1 0 -5.163943 -0.272676 -3.113418 42 1 0 -3.613620 2.120721 2.212686 43 1 0 3.102704 -1.306912 3.218037 44 1 0 -2.867063 4.390564 -1.200699 45 1 0 5.152884 -1.174257 2.194814 46 1 0 3.064524 0.097294 -1.336274 47 1 0 7.280867 -0.447175 1.210442 48 1 0 5.210533 0.819928 -2.342961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447634 0.000000 3 F 8.755579 4.676628 0.000000 4 O 4.599743 4.266360 6.292703 0.000000 5 N 5.073790 3.507193 6.083327 2.957229 0.000000 6 N 2.560109 5.326246 8.705822 3.094902 4.811203 7 N 5.960547 4.643829 6.400489 2.824448 1.353472 8 N 7.159362 4.714841 5.975924 4.773112 2.188168 9 N 9.347972 12.814199 15.748443 9.486936 11.059452 10 C 3.851023 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106918 6.372567 2.392344 3.829927 12 C 3.663081 2.940862 6.368566 2.407124 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855128 14 C 3.920838 4.114548 6.398575 2.824124 5.019519 15 C 1.745011 4.151600 7.839120 3.014479 4.311978 16 C 5.234328 1.352219 3.588365 3.734406 3.369809 17 C 6.251441 3.613588 3.610516 2.746003 3.612747 18 C 2.534319 6.247249 9.963066 4.362969 5.656492 19 C 6.542714 2.333202 2.343813 4.864701 4.395323 20 C 7.400206 4.108172 2.353828 4.133953 4.586046 21 C 5.943035 3.577834 5.813143 4.189386 1.340465 22 C 1.715536 6.006707 10.147150 5.111153 5.868190 23 C 7.497847 3.587439 1.341132 4.989541 4.889718 24 C 3.981576 7.622241 11.115916 5.148989 6.607307 25 C 7.097820 5.189482 6.301247 4.032849 2.089274 26 C 4.705541 8.724328 12.422926 6.530719 7.789607 27 C 4.968966 8.021195 11.039780 4.836120 6.610020 28 C 6.079533 9.992573 13.521731 7.446645 8.795484 29 C 6.287214 9.382378 12.256668 6.008135 7.765852 30 C 6.759385 10.288697 13.447102 7.223088 8.785621 31 C 8.190408 11.681590 14.707694 8.451537 10.023903 32 H 2.775221 2.359737 6.080341 3.304500 4.075691 33 H 3.334320 3.904262 7.419156 2.568788 2.075252 34 H 3.346360 2.317420 6.386273 3.352882 2.059637 35 H 4.388038 4.965876 6.944848 2.534694 5.202587 36 H 4.787514 3.923964 5.467606 3.116679 5.151467 37 H 3.827479 4.628460 7.092640 3.850433 5.928582 38 H 5.212868 4.584343 6.350537 0.972470 2.488775 39 H 6.458630 4.491694 4.493297 2.328691 3.847244 40 H 6.949111 2.570430 2.608405 5.836230 5.085636 41 H 8.353035 5.191088 2.597650 4.752836 5.391552 42 H 5.823238 3.153849 5.825032 4.845589 2.128019 43 H 2.452410 6.815818 11.105894 6.150712 6.683688 44 H 8.043814 6.191515 6.756476 4.633573 3.130130 45 H 4.439175 8.714823 12.667200 7.041143 8.082000 46 H 4.898316 7.387759 10.111643 3.882505 5.892188 47 H 6.780116 10.858905 14.518251 8.493403 9.731944 48 H 7.108273 9.845898 12.367103 6.148673 8.026996 6 7 8 9 10 6 N 0.000000 7 N 5.130400 0.000000 8 N 6.980252 2.254773 0.000000 9 N 7.612601 10.698630 12.768721 0.000000 10 C 3.203513 2.980901 4.424099 10.334651 0.000000 11 C 2.491471 4.471304 5.864701 10.046306 1.558366 12 C 3.551474 2.430230 3.603360 10.354003 1.549000 13 C 4.652253 3.361865 4.203369 11.780537 1.536038 14 C 3.034572 5.407051 6.926116 10.128096 2.553835 15 C 1.297454 4.929530 6.487758 8.869615 2.547015 16 C 5.509517 4.205685 4.390068 12.886111 2.574282 17 C 5.475845 3.643988 4.509546 12.167825 2.548439 18 C 1.379295 6.027227 7.802854 6.864821 4.411314 19 C 6.842395 5.099830 4.860423 14.184470 3.864204 20 C 6.815355 4.634443 4.967515 13.524035 3.842684 21 C 6.049414 2.199937 1.323639 12.301647 3.533948 22 C 2.314179 6.502394 7.985300 7.766083 4.791728 23 C 7.380689 5.253362 5.111328 14.449863 4.328414 24 C 2.458250 6.739011 8.670046 5.389328 5.516177 25 C 6.440824 1.321879 1.355371 11.803444 4.085035 26 C 3.736042 7.974636 9.821640 4.831790 6.818990 27 C 2.841442 6.462258 8.566756 4.832301 5.547206 28 C 4.873871 8.821462 10.748178 3.509340 7.912311 29 C 4.224033 7.476124 9.610329 3.509752 6.841417 30 C 5.069689 8.600120 10.652708 2.595174 7.922874 31 C 6.470820 9.731163 11.799390 1.160001 9.244376 32 H 3.327966 4.961006 5.978798 10.940197 2.140744 33 H 2.964150 2.720439 4.198892 9.368945 2.164732 34 H 3.991374 3.305039 3.917084 10.998370 2.197745 35 H 2.808530 5.334665 7.110554 9.347461 2.830016 36 H 4.068652 5.512387 6.830466 11.091877 2.771329 37 H 3.275002 6.411616 7.883665 10.194456 3.500354 38 H 3.769551 1.992456 4.082289 9.653239 1.934936 39 H 5.247117 3.539395 4.825775 11.464123 2.713512 40 H 7.577888 5.922783 5.388320 15.027497 4.725740 41 H 7.554831 5.217769 5.568737 13.929985 4.711417 42 H 6.375431 3.227747 2.152861 12.897722 3.925038 43 H 3.356744 7.350525 8.732722 7.730679 5.807876 44 H 7.161965 2.101102 2.150413 12.002057 4.923948 45 H 4.091004 8.431161 10.131627 5.633759 7.126144 46 H 2.472614 5.647156 7.818093 5.649925 4.744627 47 H 5.836507 9.802487 11.669771 3.492126 8.900159 48 H 4.856454 7.560680 9.749098 3.492491 7.154449 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532142 3.910928 3.075421 0.000000 15 C 1.507534 2.900728 3.870975 2.495323 0.000000 16 C 3.166833 3.088441 1.393901 3.837541 4.492079 17 C 3.567251 3.638340 1.394849 3.628519 4.912768 18 C 3.672809 4.411975 5.890261 4.293299 2.217677 19 C 4.447714 4.387818 2.448947 4.860652 5.831850 20 C 4.744808 4.797880 2.438521 4.689571 6.168728 21 C 4.829822 2.528380 3.456456 6.032864 5.414209 22 C 3.915454 4.551344 6.182099 4.770530 2.436310 23 C 5.075544 5.073218 2.792477 5.193537 6.529441 24 C 4.941083 5.523932 7.021225 5.352811 3.585983 25 C 5.612397 3.475188 4.082791 6.531286 6.171788 26 C 6.160068 6.703422 8.326685 6.588510 4.722494 27 C 5.226076 5.710757 7.009143 5.442427 4.126577 28 C 7.353983 7.817138 9.424482 7.674127 5.972500 29 C 6.587467 6.981175 8.277653 6.710315 5.511266 30 C 7.538430 7.938850 9.403977 7.727861 6.302862 31 C 8.919137 9.262505 10.705723 9.041865 7.719960 32 H 1.093361 2.820320 2.635198 2.149332 2.110264 33 H 2.842342 1.091642 3.462462 4.184318 2.624638 34 H 2.746492 1.088993 2.863169 4.224695 3.072725 35 H 2.167598 4.191677 3.541390 1.090545 2.755717 36 H 2.171108 4.245504 2.704250 1.092563 3.447523 37 H 2.163665 4.706018 4.018011 1.092473 2.726280 38 H 3.224506 2.424311 2.713550 3.780869 3.754889 39 H 3.754998 3.880104 2.130443 3.634364 4.939088 40 H 5.160541 5.068029 3.424298 5.641072 6.474507 41 H 5.625919 5.705839 3.422496 5.392472 7.024419 42 H 4.988069 2.864141 3.752895 6.272115 5.569378 43 H 4.950297 5.421945 7.181670 5.813769 3.495943 44 H 6.467503 4.458298 4.880760 7.254571 7.021128 45 H 6.338519 6.921046 8.607436 6.861622 4.845916 46 H 4.583210 5.063605 6.148113 4.728119 3.726666 47 H 8.289257 8.742833 10.415731 8.629937 6.866033 48 H 7.054673 7.380710 8.513477 7.064941 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796809 0.000000 19 C 1.383869 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512651 4.146269 6.839421 4.231985 4.779361 22 C 6.655685 7.280754 1.367527 8.011130 8.550961 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900709 7.769915 1.475711 9.254217 9.142752 25 C 4.684821 4.171951 7.311829 5.296237 4.834839 26 C 9.124256 9.134444 2.510006 10.489523 10.501687 27 C 8.073993 7.529427 2.484058 9.380439 8.907536 28 C 10.313595 10.123247 3.780472 11.671548 11.503347 29 C 9.392811 8.694988 3.763681 10.681032 10.061438 30 C 10.435240 9.928400 4.269682 11.759939 11.305618 31 C 11.782990 11.147787 5.704832 13.092670 12.514537 32 H 2.751529 3.851414 4.310059 3.981733 4.821654 33 H 4.138266 4.472277 3.620139 5.461274 5.724230 34 H 2.923647 4.159919 4.699397 4.202539 5.157466 35 H 4.563991 3.834160 4.110213 5.585854 4.990188 36 H 3.375112 3.006837 5.356558 4.162127 3.855515 37 H 4.556893 4.632057 4.321613 5.525405 5.585752 38 H 3.997443 2.872093 4.913258 5.045395 4.186474 39 H 3.350832 1.082975 6.587526 3.865994 2.145347 40 H 2.151576 3.865440 8.647522 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413931 4.632993 7.091033 4.060352 5.146456 43 H 7.572991 8.317819 2.212377 8.918178 9.575195 44 H 5.569288 4.710972 8.037662 6.064263 5.265058 45 H 9.262116 9.535484 2.740314 10.628001 10.875577 46 H 7.297109 6.558674 2.673346 8.561387 7.928422 47 H 11.252915 11.158229 4.654762 12.618525 12.536046 48 H 9.718177 8.765730 4.630847 10.952547 10.099862 21 22 23 24 25 21 C 0.000000 22 C 6.888184 0.000000 23 C 4.793372 8.844417 0.000000 24 C 7.843482 2.537864 9.783526 0.000000 25 C 2.091330 7.716203 5.337618 8.016038 0.000000 26 C 8.969198 3.031490 11.090752 1.400543 9.219337 27 C 7.912451 3.763495 9.721803 1.400290 7.723207 28 C 9.999742 4.411582 12.189338 2.421708 10.038450 29 C 9.060318 4.946473 10.952174 2.422041 8.678563 30 C 10.041726 5.207869 12.127889 2.794155 9.794182 31 C 11.273770 6.619061 13.399594 4.229327 10.874830 32 H 4.832759 4.221057 4.846764 5.693994 5.970479 33 H 3.238877 3.841734 6.110487 4.618048 3.884570 34 H 2.644492 4.519773 5.146228 5.958041 4.136262 35 H 6.343527 4.880738 5.735026 4.918803 6.513624 36 H 6.019839 5.791751 4.337333 6.413456 6.495763 37 H 6.910566 4.656937 5.955577 5.393427 7.551923 38 H 3.704537 5.656339 5.087185 5.589049 3.184295 39 H 4.595418 7.261744 3.369127 7.389951 4.182222 40 H 4.722683 8.516342 2.161401 9.973846 6.026992 41 H 5.583626 9.420757 2.144272 9.812076 5.308415 42 H 1.080324 6.936052 4.875514 8.214192 3.150689 43 H 7.627223 1.079887 9.814681 2.942652 8.520806 44 H 3.135597 8.553211 5.900960 8.606011 1.080413 45 H 9.184816 2.744477 11.344373 2.162215 9.659724 46 H 7.222638 4.025591 8.807578 2.146609 6.914216 47 H 10.899874 5.074693 13.184828 3.404348 11.001001 48 H 9.327706 5.884768 11.093451 3.405004 8.708029 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527959 8.391103 33 H 5.758122 4.829138 6.832875 6.067791 6.966322 34 H 7.024191 6.363384 8.231522 7.673515 8.518229 35 H 6.212572 4.762658 7.163989 5.943235 7.049116 36 H 7.669866 6.423365 8.738999 7.662071 8.736756 37 H 6.492397 5.654800 7.606880 6.901423 7.786425 38 H 6.948540 5.178337 7.790319 6.254768 7.490004 39 H 8.782992 6.971439 9.664039 8.044332 9.336837 40 H 11.151133 10.207640 12.381892 11.535493 12.558984 41 H 11.193821 9.449410 12.122716 10.524685 11.819570 42 H 9.271570 8.449155 10.384287 9.654622 10.558956 43 H 2.929380 4.299326 4.257793 5.300009 5.282798 44 H 9.813076 8.162630 10.524913 8.998893 10.153773 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280739 3.311172 0.000000 34 H 9.882552 2.593379 1.778221 0.000000 35 H 8.298461 3.058451 4.284249 4.731332 0.000000 36 H 10.024471 2.492504 4.744047 4.530425 1.775871 37 H 9.105317 2.474290 4.898212 4.856637 1.774414 38 H 8.657057 4.034874 2.572959 3.479161 3.481823 39 H 10.487250 4.307458 4.508508 4.617106 3.520600 40 H 13.918430 4.511659 6.141408 4.677970 6.461252 41 H 12.964927 5.797718 6.571342 6.157239 5.546258 42 H 11.839231 4.756541 3.631922 2.540548 6.742449 43 H 6.622695 5.156361 4.672047 5.294006 5.938841 44 H 11.139259 6.907509 4.774858 5.187930 7.120446 45 H 4.583611 6.828084 6.012612 7.076985 6.644775 46 H 4.597285 5.590126 4.284212 5.828436 3.961222 47 H 2.675855 8.947501 7.747367 9.089492 8.164021 48 H 2.675816 8.060177 6.518602 8.176582 6.188590 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980315 4.815872 0.000000 39 H 3.153408 4.692133 2.393194 0.000000 40 H 4.969742 6.178768 6.022908 4.948357 0.000000 41 H 4.520718 6.287307 4.733353 2.493878 4.298097 42 H 6.245887 7.042965 4.521954 5.253661 4.319441 43 H 6.830310 5.623532 6.644825 8.319559 9.356125 44 H 7.183506 8.308046 3.708120 4.556746 6.825956 45 H 7.949675 6.654987 7.500386 9.294679 11.201842 46 H 5.632048 5.100538 4.219814 5.944621 9.440897 47 H 9.706859 8.492767 8.836558 10.724859 13.291605 48 H 7.932578 7.349206 6.310231 8.009614 11.864294 41 42 43 44 45 41 H 0.000000 42 H 6.041460 0.000000 43 H 10.463958 7.607129 0.000000 44 H 5.538949 4.166622 9.360800 0.000000 45 H 11.637315 9.365297 2.295174 10.335197 0.000000 46 H 8.426315 7.828601 4.766026 7.323543 4.294959 47 H 13.175717 11.237813 4.714514 11.497731 2.454781 48 H 10.460264 10.015571 6.315939 8.905154 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8979588838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8558430391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2553 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2407 765. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003621 -0.000002247 2 9 0.000000402 -0.000002290 -0.000000427 3 9 -0.000000304 0.000002019 0.000000498 4 8 -0.000000111 0.000001644 0.000000661 5 7 0.000000488 -0.000001015 0.000003390 6 7 -0.000000189 -0.000000415 -0.000001808 7 7 -0.000000059 0.000000652 0.000004412 8 7 0.000000083 -0.000000568 0.000005775 9 7 -0.000000191 0.000001959 -0.000000639 10 6 -0.000000127 0.000000328 0.000000147 11 6 0.000000094 -0.000000517 -0.000001768 12 6 0.000000217 -0.000001297 0.000001681 13 6 -0.000000095 0.000000609 0.000000327 14 6 -0.000000268 0.000001261 -0.000003002 15 6 0.000000347 -0.000001073 -0.000001956 16 6 -0.000000062 -0.000000635 -0.000000209 17 6 -0.000000391 0.000002362 0.000000637 18 6 0.000000034 -0.000001670 -0.000001990 19 6 0.000000214 -0.000000169 0.000000192 20 6 -0.000000519 0.000002917 0.000000679 21 6 0.000000391 -0.000001770 0.000004129 22 6 0.000000437 -0.000003211 -0.000001971 23 6 -0.000000376 0.000001602 0.000000309 24 6 0.000000131 -0.000000738 -0.000001568 25 6 0.000000003 0.000000625 0.000005366 26 6 0.000000417 -0.000001852 -0.000001888 27 6 -0.000000187 0.000000919 -0.000000938 28 6 0.000000303 -0.000001020 -0.000001824 29 6 -0.000000253 0.000001659 -0.000000668 30 6 -0.000000105 0.000000578 -0.000001012 31 6 -0.000000536 0.000001299 -0.000000682 32 1 0.000000174 -0.000001358 -0.000002246 33 1 0.000000249 -0.000001529 0.000001594 34 1 0.000000562 -0.000002555 0.000001070 35 1 -0.000000437 0.000002183 -0.000002776 36 1 -0.000000354 0.000001778 -0.000003047 37 1 -0.000000231 0.000000720 -0.000004447 38 1 -0.000000311 0.000001743 0.000001940 39 1 -0.000000629 0.000003424 0.000000817 40 1 0.000000166 -0.000001179 -0.000000206 41 1 -0.000000732 0.000004258 0.000000940 42 1 0.000000645 -0.000002914 0.000003757 43 1 0.000000733 -0.000004416 -0.000002291 44 1 -0.000000141 0.000001664 0.000006602 45 1 0.000000470 -0.000003058 -0.000002689 46 1 -0.000000314 0.000001625 -0.000000461 47 1 0.000000224 -0.000001834 -0.000002183 48 1 -0.000000531 0.000002873 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000001826 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 0.000000063 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 4.05D-11 DEPred=-4.48D-11 R=-9.03D-01 Trust test=-9.03D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00258 0.00338 0.00465 0.00503 0.00613 Eigenvalues --- 0.00726 0.00946 0.01233 0.01481 0.01643 Eigenvalues --- 0.01713 0.01828 0.01921 0.02022 0.02101 Eigenvalues --- 0.02150 0.02154 0.02164 0.02195 0.02207 Eigenvalues --- 0.02213 0.02216 0.02241 0.02248 0.02265 Eigenvalues --- 0.02276 0.02286 0.02288 0.02334 0.02471 Eigenvalues --- 0.02515 0.02557 0.02714 0.03747 0.03895 Eigenvalues --- 0.04995 0.05268 0.05376 0.05616 0.05651 Eigenvalues --- 0.05710 0.06029 0.06530 0.06627 0.06917 Eigenvalues --- 0.07645 0.08427 0.08540 0.09317 0.12374 Eigenvalues --- 0.14538 0.15339 0.15483 0.15890 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16023 Eigenvalues --- 0.16030 0.16105 0.16214 0.16446 0.16874 Eigenvalues --- 0.17456 0.19410 0.21291 0.21917 0.22141 Eigenvalues --- 0.22822 0.22955 0.23283 0.23920 0.24123 Eigenvalues --- 0.24258 0.24729 0.24852 0.25007 0.25253 Eigenvalues --- 0.25512 0.25899 0.26155 0.26581 0.27271 Eigenvalues --- 0.28554 0.29011 0.29847 0.31211 0.32273 Eigenvalues --- 0.32702 0.33192 0.34161 0.34515 0.34525 Eigenvalues --- 0.34602 0.34667 0.34823 0.35054 0.35083 Eigenvalues --- 0.35490 0.35523 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35865 0.36059 0.36127 0.36374 Eigenvalues --- 0.36599 0.40512 0.41676 0.42146 0.42596 Eigenvalues --- 0.43063 0.43617 0.44330 0.46032 0.46512 Eigenvalues --- 0.46755 0.46931 0.47553 0.47833 0.48025 Eigenvalues --- 0.48285 0.49145 0.49666 0.50205 0.52401 Eigenvalues --- 0.52564 0.53614 0.55431 0.56465 0.61638 Eigenvalues --- 0.64334 0.65593 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.94087634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57570081D-03 Quartic linear search produced a step of -0.79631. Iteration 1 RMS(Cart)= 0.00003661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 -0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 -0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 -0.00000 0.00000 2.11331 A38 2.18404 -0.00000 -0.00000 0.00000 -0.00000 2.18404 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 -0.00000 0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 -0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 -0.00000 0.00000 0.00000 2.06824 A61 2.08395 0.00000 0.00000 -0.00000 0.00000 2.08395 A62 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 0.00000 -0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 -0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A74 2.09789 0.00000 -0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 -0.00001 -0.00001 3.13886 D3 -0.00528 -0.00000 -0.00000 0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 0.00000 0.00000 -0.00000 0.00000 1.35556 D8 3.03747 -0.00000 -0.00001 -0.00000 -0.00001 3.03745 D9 0.00980 -0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02788 -0.00000 -0.00000 -0.00000 -0.00000 -1.02789 D11 1.05852 -0.00000 -0.00000 -0.00000 -0.00001 1.05851 D12 3.12160 -0.00000 -0.00000 -0.00000 -0.00001 3.12159 D13 1.97351 -0.00000 -0.00001 -0.00001 -0.00002 1.97349 D14 -2.22328 -0.00000 -0.00001 -0.00001 -0.00002 -2.22330 D15 -0.16020 -0.00000 -0.00001 -0.00001 -0.00002 -0.16022 D16 -0.01597 0.00000 -0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 0.00000 0.00000 -0.00000 0.00000 3.13219 D18 -3.02905 0.00000 0.00001 0.00000 0.00001 -3.02904 D19 0.11910 0.00000 0.00001 0.00000 0.00002 0.11912 D20 -0.00638 -0.00000 -0.00000 0.00000 -0.00000 -0.00638 D21 -3.13792 -0.00000 -0.00000 0.00001 0.00001 -3.13791 D22 0.00219 -0.00000 0.00000 0.00000 0.00000 0.00219 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D25 3.13555 -0.00000 -0.00000 -0.00000 -0.00000 3.13555 D26 0.01435 0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 0.00000 -0.00000 0.00000 -0.00000 -3.13415 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13859 0.00000 -0.00000 -0.00000 -0.00000 3.13859 D30 -0.92144 -0.00000 -0.00001 -0.00000 -0.00001 -0.92145 D31 1.25032 -0.00000 -0.00001 -0.00000 -0.00001 1.25031 D32 -2.98723 -0.00000 -0.00001 -0.00000 -0.00001 -2.98723 D33 -2.99226 -0.00000 -0.00001 -0.00000 -0.00001 -2.99227 D34 -0.82050 -0.00000 -0.00001 -0.00000 -0.00001 -0.82051 D35 1.22514 -0.00000 -0.00001 -0.00000 -0.00001 1.22513 D36 1.17459 -0.00000 -0.00001 -0.00000 -0.00001 1.17458 D37 -2.93684 -0.00000 -0.00001 -0.00000 -0.00001 -2.93685 D38 -0.89119 -0.00000 -0.00001 -0.00000 -0.00001 -0.89120 D39 1.23003 0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 -0.00000 -0.00000 -0.00000 -0.00000 -2.99834 D43 1.20069 -0.00000 -0.00000 0.00000 0.00000 1.20069 D44 -0.90652 0.00000 -0.00000 0.00000 0.00000 -0.90652 D45 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0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 -0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.870641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700893 2.596245 2 9 0 -3.549677 -1.000736 1.766272 3 9 0 -6.991788 -0.957084 -1.399296 4 8 0 -0.814825 0.236787 -1.265386 5 7 0 -2.119583 2.019197 0.700784 6 7 0 1.555880 -1.052524 0.249817 7 7 0 -1.849189 2.725841 -0.421458 8 7 0 -3.659184 3.572167 0.623364 9 7 0 8.633511 0.989661 -1.670678 10 6 0 -1.514225 -0.222239 -0.134403 11 6 0 -0.878658 -1.580650 0.289012 12 6 0 -1.367558 0.817615 1.004278 13 6 0 -2.998776 -0.433033 -0.467700 14 6 0 -0.818998 -2.561773 -0.886273 15 6 0 0.489608 -1.408116 0.897896 16 6 0 -3.943031 -0.806588 0.487181 17 6 0 -3.470916 -0.247085 -1.766973 18 6 0 2.659176 -0.984101 1.074748 19 6 0 -5.286095 -0.988989 0.207892 20 6 0 -4.810046 -0.419450 -2.100336 21 6 0 -3.204250 2.529785 1.300486 22 6 0 2.417781 -1.300095 2.383184 23 6 0 -5.695327 -0.787501 -1.100858 24 6 0 3.954257 -0.573959 0.498317 25 6 0 -2.799551 3.644632 -0.422012 26 6 0 5.152424 -0.726638 1.207264 27 6 0 3.990785 -0.017057 -0.785948 28 6 0 6.357909 -0.324111 0.655499 29 6 0 5.190860 0.386973 -1.349304 30 6 0 6.380037 0.235803 -0.627375 31 6 0 7.626274 0.652430 -1.204468 32 1 0 -1.530050 -1.997427 1.061943 33 1 0 -0.313461 1.081797 1.108061 34 1 0 -1.735769 0.429445 1.952776 35 1 0 -0.160511 -2.178890 -1.666712 36 1 0 -1.815203 -2.714676 -1.308040 37 1 0 -0.436360 -3.526931 -0.546337 38 1 0 -1.012992 1.183533 -1.365885 39 1 0 -2.758176 0.034123 -2.532322 40 1 0 -5.982968 -1.275844 0.984913 41 1 0 -5.163922 -0.272666 -3.113433 42 1 0 -3.613673 2.120691 2.212690 43 1 0 3.102714 -1.306911 3.218035 44 1 0 -2.867094 4.390574 -1.200665 45 1 0 5.152884 -1.174177 2.194845 46 1 0 3.064545 0.097210 -1.336315 47 1 0 7.280870 -0.447124 1.210460 48 1 0 5.210557 0.819818 -2.343012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447649 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599733 4.266360 6.292705 0.000000 5 N 5.073790 3.507197 6.083335 2.957228 0.000000 6 N 2.560109 5.326259 8.705820 3.094899 4.811222 7 N 5.960541 4.643835 6.400502 2.824449 1.353472 8 N 7.159367 4.714836 5.975912 4.773103 2.188169 9 N 9.347973 12.814226 15.748443 9.486946 11.059512 10 C 3.851021 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106918 6.372565 2.392343 3.829928 12 C 3.663081 2.940864 6.368570 2.407124 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855130 14 C 3.920839 4.114540 6.398560 2.824126 5.019518 15 C 1.745011 4.151609 7.839120 3.014471 4.311983 16 C 5.234338 1.352219 3.588365 3.734407 3.369814 17 C 6.251442 3.613587 3.610516 2.746004 3.612750 18 C 2.534319 6.247267 9.963069 4.362967 5.656517 19 C 6.542725 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586051 21 C 5.943043 3.577829 5.813134 4.189378 1.340465 22 C 1.715535 6.006726 10.147158 5.111146 5.868206 23 C 7.497854 3.587439 1.341132 4.989543 4.889726 24 C 3.981576 7.622262 11.115918 5.148991 6.607343 25 C 7.097818 5.189482 6.301248 4.032843 2.089274 26 C 4.705541 8.724345 12.422929 6.530716 7.789622 27 C 4.968968 8.021223 11.039781 4.836133 6.610090 28 C 6.079533 9.992592 13.521732 7.446645 8.795511 29 C 6.287216 9.382406 12.256668 6.008149 7.765925 30 C 6.759386 10.288722 13.447102 7.223095 8.785672 31 C 8.190409 11.681615 14.707693 8.451546 10.023959 32 H 2.775222 2.359739 6.080345 3.304500 4.075691 33 H 3.334314 3.904265 7.419159 2.568785 2.075252 34 H 3.346366 2.317426 6.386281 3.352882 2.059638 35 H 4.388037 4.965871 6.944830 2.534697 5.202589 36 H 4.787517 3.923950 5.467585 3.116682 5.151463 37 H 3.827483 4.628452 7.092622 3.850434 5.928582 38 H 5.212859 4.584344 6.350540 0.972470 2.488774 39 H 6.458628 4.491695 4.493296 2.328694 3.847245 40 H 6.949125 2.570430 2.608405 5.836231 5.085644 41 H 8.353037 5.191087 2.597651 4.752837 5.391557 42 H 5.823251 3.153838 5.825015 4.845580 2.128019 43 H 2.452408 6.815840 11.105904 6.150706 6.683706 44 H 8.043810 6.191516 6.756478 4.633567 3.130130 45 H 4.439173 8.714835 12.667204 7.041135 8.081995 46 H 4.898320 7.387792 10.111644 3.882528 5.892282 47 H 6.780115 10.858922 14.518253 8.493399 9.731959 48 H 7.108276 9.845930 12.367102 6.148694 8.027088 6 7 8 9 10 6 N 0.000000 7 N 5.130414 0.000000 8 N 6.980271 2.254773 0.000000 9 N 7.612600 10.698686 12.768802 0.000000 10 C 3.203520 2.980902 4.424091 10.334669 0.000000 11 C 2.491471 4.471304 5.864694 10.046305 1.558366 12 C 3.551495 2.430230 3.603360 10.354051 1.549000 13 C 4.652256 3.361870 4.203355 11.780548 1.536038 14 C 3.034563 5.407052 6.926102 10.128075 2.553835 15 C 1.297454 4.929530 6.487762 8.869615 2.547016 16 C 5.509524 4.205693 4.390058 12.886128 2.574283 17 C 5.475842 3.643994 4.509528 12.167825 2.548439 18 C 1.379295 6.027243 7.802884 6.864821 4.411321 19 C 6.842398 5.099840 4.860413 14.184482 3.864205 20 C 6.815351 4.634453 4.967497 13.524031 3.842684 21 C 6.049436 2.199937 1.323639 12.301723 3.533939 22 C 2.314179 6.502401 7.985325 7.766085 4.791732 23 C 7.380688 5.253374 5.111314 14.449865 4.328415 24 C 2.458250 6.739040 8.670091 5.389329 5.516189 25 C 6.440838 1.321879 1.355371 11.803514 4.085030 26 C 3.736046 7.974644 9.821665 4.831790 6.818996 27 C 2.841437 6.462325 8.566838 4.832301 5.547228 28 C 4.873874 8.821480 10.748217 3.509339 7.912320 29 C 4.224029 7.476195 9.610419 3.509752 6.841439 30 C 5.069689 8.600166 10.652776 2.595174 7.922891 31 C 6.470819 9.731214 11.799465 1.160001 9.244393 32 H 3.327965 4.961007 5.978791 10.940196 2.140745 33 H 2.964176 2.720436 4.198897 9.369001 2.164731 34 H 3.991397 3.305040 3.917086 10.998420 2.197746 35 H 2.808520 5.334667 7.110543 9.347436 2.830017 36 H 4.068644 5.512386 6.830445 11.091855 2.771327 37 H 3.274991 6.411617 7.883653 10.194425 3.500353 38 H 3.769554 1.992456 4.082281 9.653264 1.934936 39 H 5.247111 3.539399 4.825757 11.464119 2.713513 40 H 7.577893 5.922794 5.388312 15.027513 4.725740 41 H 7.554823 5.217779 5.568719 13.929974 4.711417 42 H 6.375456 3.227746 2.152861 12.897802 3.925028 43 H 3.356744 7.350534 8.732753 7.730684 5.807881 44 H 7.161977 2.101102 2.150413 12.002127 4.923943 45 H 4.091012 8.431146 10.131628 5.633758 7.126144 46 H 2.472604 5.647251 7.818197 5.649925 4.744657 47 H 5.836511 9.802492 11.669797 3.492126 8.900165 48 H 4.856448 7.560774 9.749211 3.492491 7.154476 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166832 3.088444 1.393901 3.837530 4.492083 17 C 3.567250 3.638342 1.394849 3.628510 4.912765 18 C 3.672808 4.411999 5.890267 4.293291 2.217677 19 C 4.447712 4.387822 2.448947 4.860639 5.831854 20 C 4.744806 4.797883 2.438521 4.689560 6.168726 21 C 4.829817 2.528380 3.456443 6.032853 5.414215 22 C 3.915454 4.551359 6.182105 4.770526 2.436309 23 C 5.075542 5.073222 2.792477 5.193523 6.529441 24 C 4.941083 5.523965 7.021233 5.352799 3.585983 25 C 5.612393 3.475188 4.082785 6.531278 6.171789 26 C 6.160071 6.703439 8.326690 6.588513 4.722497 27 C 5.226072 5.710816 7.009156 5.442394 4.126574 28 C 7.353985 7.817162 9.424489 7.674124 5.972502 29 C 6.587463 6.981235 8.277667 6.710283 5.511264 30 C 7.538429 7.938893 9.403987 7.727843 6.302863 31 C 8.919136 9.262551 10.705734 9.041845 7.719960 32 H 1.093361 2.820318 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184320 2.624643 34 H 2.746494 1.088993 2.863172 4.224696 3.072736 35 H 2.167598 4.191681 3.541383 1.090545 2.755714 36 H 2.171108 4.245501 2.704239 1.092562 3.447522 37 H 2.163665 4.706019 4.018005 1.092473 2.726279 38 H 3.224505 2.424311 2.713551 3.780870 3.754884 39 H 3.754998 3.880105 2.130443 3.634360 4.939084 40 H 5.160539 5.068033 3.424298 5.641059 6.474512 41 H 5.625917 5.705842 3.422496 5.392460 7.024415 42 H 4.988062 2.864140 3.752878 6.272101 5.569387 43 H 4.950296 5.421961 7.181677 5.813763 3.495943 44 H 6.467498 4.458298 4.880755 7.254563 7.021126 45 H 6.338527 6.921044 8.607439 6.861639 4.845922 46 H 4.583203 5.063683 6.148130 4.728069 3.726661 47 H 8.289261 8.742848 10.415735 8.629941 6.866036 48 H 7.054667 7.380782 8.513494 7.064897 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630678 6.796808 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512641 4.146254 6.839453 4.231976 4.779347 22 C 6.655698 7.280755 1.367527 8.011142 8.550963 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900722 7.769915 1.475711 9.254227 9.142750 25 C 4.684819 4.171943 7.311850 5.296237 4.834834 26 C 9.124266 9.134443 2.510007 10.489531 10.501685 27 C 8.074011 7.529429 2.484058 9.380452 8.907534 28 C 10.313607 10.123245 3.780473 11.671557 11.503344 29 C 9.392829 8.694989 3.763681 10.681045 10.061436 30 C 10.435255 9.928400 4.269683 11.759950 11.305615 31 C 11.783006 11.147787 5.704832 13.092681 12.514534 32 H 2.751533 3.851419 4.310059 3.981737 4.821659 33 H 4.138269 4.472278 3.620167 5.461277 5.724232 34 H 2.923654 4.159923 4.699425 4.202545 5.157472 35 H 4.563981 3.834149 4.110202 5.585840 4.990174 36 H 3.375096 3.006827 5.356551 4.162107 3.855500 37 H 4.556882 4.632048 4.321602 5.525390 5.585739 38 H 3.997445 2.872095 4.913262 5.045398 4.186477 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647534 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413915 4.632975 7.091070 4.060335 5.146437 43 H 7.573006 8.317821 2.212378 8.918192 9.575199 44 H 5.569287 4.710965 8.037680 6.064265 5.265054 45 H 9.262123 9.535483 2.740316 10.628009 10.875577 46 H 7.297131 6.558678 2.673346 8.561401 7.928420 47 H 11.252925 11.158227 4.654763 12.618533 12.536044 48 H 9.718198 8.765733 4.630847 10.952561 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888211 0.000000 23 C 4.793361 8.844424 0.000000 24 C 7.843528 2.537865 9.783529 0.000000 25 C 2.091331 7.716217 5.337617 8.016074 0.000000 26 C 8.969225 3.031488 11.090755 1.400543 9.219352 27 C 7.912531 3.763499 9.721807 1.400290 7.723281 28 C 9.999781 4.411581 12.189341 2.421708 10.038477 29 C 9.060403 4.946477 10.952178 2.422041 8.678645 30 C 10.041791 5.207871 12.127892 2.794155 9.794239 31 C 11.273841 6.619063 13.399597 4.229328 10.874894 32 H 4.832753 4.221057 4.846769 5.693993 5.970476 33 H 3.238883 3.841748 6.110490 4.618088 3.884571 34 H 2.644494 4.519794 5.146235 5.958076 4.136263 35 H 6.343519 4.880731 5.735010 4.918788 6.513618 36 H 6.019820 5.791747 4.337314 6.413444 6.495751 37 H 6.910556 4.656931 5.955561 5.393409 7.551916 38 H 3.704530 5.656335 5.087188 5.589060 3.184289 39 H 4.595403 7.261741 3.369126 7.389946 4.182212 40 H 4.722677 8.516357 2.161401 9.973859 6.026995 41 H 5.583612 9.420755 2.144272 9.812069 5.308410 42 H 1.080324 6.936086 4.875496 8.214243 3.150689 43 H 7.627255 1.079887 9.814691 2.942654 8.520824 44 H 3.135597 8.553222 5.900960 8.606043 1.080414 45 H 9.184820 2.744470 11.344377 2.162216 9.659715 46 H 7.222737 4.025598 8.807583 2.146609 6.914317 47 H 10.899901 5.074690 13.184830 3.404348 11.001014 48 H 9.327810 5.884774 11.093454 3.405004 8.708136 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803785 6.149486 8.073727 7.527955 8.391102 33 H 5.758140 4.829211 6.832903 6.067864 6.966373 34 H 7.024210 6.363442 8.231549 7.673574 8.518274 35 H 6.212573 4.762618 7.163984 5.943196 7.049095 36 H 7.669868 6.423334 8.738996 7.662040 8.736738 37 H 6.492400 5.654753 7.606875 6.901377 7.786398 38 H 6.948540 5.178371 7.790325 6.254803 7.490024 39 H 8.782987 6.971436 9.664034 8.044328 9.336832 40 H 11.151145 10.207656 12.381904 11.535509 12.558999 41 H 11.193816 9.449401 12.122709 10.524675 11.819560 42 H 9.271603 8.449235 10.384331 9.654708 10.559025 43 H 2.929374 4.299334 4.257791 5.300018 5.282802 44 H 9.813086 8.162703 10.524937 8.998975 10.153828 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280793 3.311168 0.000000 34 H 9.882599 2.593378 1.778220 0.000000 35 H 8.298438 3.058451 4.284255 4.731336 0.000000 36 H 10.024451 2.492505 4.744047 4.530422 1.775870 37 H 9.105287 2.474288 4.898214 4.856638 1.774414 38 H 8.657080 4.034873 2.572956 3.479162 3.481825 39 H 10.487245 4.307463 4.508508 4.617110 3.520593 40 H 13.918444 4.511662 6.141413 4.677977 6.461239 41 H 12.964916 5.797723 6.571343 6.157244 5.546243 42 H 11.839305 4.756533 3.631929 2.540549 6.742439 43 H 6.622699 5.156360 4.672062 5.294028 5.938834 44 H 11.139323 6.907507 4.774858 5.187932 7.120439 45 H 4.583610 6.828090 6.012608 7.076988 6.644791 46 H 4.597284 5.590120 4.284309 5.828509 3.961159 47 H 2.675855 8.947503 7.747383 9.089510 8.164025 48 H 2.675816 8.060172 6.518689 8.176652 6.188538 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980316 4.815873 0.000000 39 H 3.153405 4.692129 2.393196 0.000000 40 H 4.969722 6.178752 6.022910 4.948357 0.000000 41 H 4.520705 6.287294 4.733356 2.493877 4.298097 42 H 6.245863 7.042952 4.521947 5.253644 4.319427 43 H 6.830305 5.623525 6.644823 8.319556 9.356144 44 H 7.183494 8.308038 3.708114 4.556736 6.825959 45 H 7.949691 6.655012 7.500375 9.294675 11.201852 46 H 5.632002 5.100470 4.219867 5.944619 9.440915 47 H 9.706863 8.492773 8.836557 10.724853 13.291616 48 H 7.932535 7.349145 6.310279 8.009611 11.864311 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463958 7.607169 0.000000 44 H 5.538945 4.166622 9.360815 0.000000 45 H 11.637312 9.365309 2.295155 10.335183 0.000000 46 H 8.426306 7.828697 4.766038 7.323642 4.294959 47 H 13.175710 11.237847 4.714508 11.497740 2.454780 48 H 10.460252 10.015674 6.315950 8.905263 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8968004743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8546846268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3169 2865. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3362 453. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003535 -0.000002434 2 9 0.000000377 -0.000002286 -0.000000504 3 9 -0.000000317 0.000002054 0.000000497 4 8 -0.000000327 0.000001689 0.000000548 5 7 0.000000114 -0.000001082 0.000003053 6 7 0.000000300 -0.000000408 -0.000001613 7 7 0.000000005 0.000000524 0.000004010 8 7 0.000000255 -0.000000772 0.000005660 9 7 -0.000000368 0.000001966 -0.000000584 10 6 0.000000071 0.000000164 0.000000133 11 6 0.000000042 -0.000000295 -0.000001743 12 6 0.000000369 -0.000001272 0.000001537 13 6 -0.000000109 0.000000718 0.000000182 14 6 -0.000000221 0.000001042 -0.000003117 15 6 -0.000000011 -0.000001574 -0.000001663 16 6 0.000000125 -0.000000567 0.000000280 17 6 -0.000000447 0.000002386 0.000000529 18 6 0.000000408 -0.000001553 -0.000001783 19 6 0.000000031 -0.000000169 0.000000028 20 6 -0.000000489 0.000002914 0.000000706 21 6 0.000000424 -0.000001461 0.000004370 22 6 0.000000502 -0.000003058 -0.000002288 23 6 -0.000000313 0.000001597 0.000000320 24 6 0.000000019 -0.000000797 -0.000001570 25 6 0.000000031 0.000000557 0.000005876 26 6 0.000000154 -0.000001965 -0.000002201 27 6 -0.000000212 0.000001060 -0.000000656 28 6 0.000000119 -0.000001174 -0.000001588 29 6 -0.000000504 0.000001604 -0.000000625 30 6 -0.000000092 0.000000657 -0.000001110 31 6 -0.000000092 0.000001367 -0.000000847 32 1 0.000000141 -0.000001300 -0.000002211 33 1 0.000000307 -0.000001507 0.000001676 34 1 0.000000421 -0.000002603 0.000001075 35 1 -0.000000462 0.000002208 -0.000002743 36 1 -0.000000392 0.000001740 -0.000003052 37 1 -0.000000203 0.000000711 -0.000004464 38 1 -0.000000293 0.000001845 0.000001925 39 1 -0.000000540 0.000003437 0.000000827 40 1 0.000000195 -0.000001181 -0.000000173 41 1 -0.000000736 0.000004273 0.000000976 42 1 0.000000550 -0.000002881 0.000003822 43 1 0.000000708 -0.000004344 -0.000002334 44 1 -0.000000130 0.000001625 0.000006635 45 1 0.000000520 -0.000003145 -0.000002681 46 1 -0.000000250 0.000001686 -0.000000456 47 1 0.000000320 -0.000001893 -0.000002196 48 1 -0.000000502 0.000003001 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000075 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.14D-11 DEPred=-4.87D-12 R= 4.39D+00 Trust test= 4.39D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00258 0.00338 0.00465 0.00503 0.00613 Eigenvalues --- 0.00726 0.00946 0.01233 0.01481 0.01643 Eigenvalues --- 0.01713 0.01828 0.01921 0.02022 0.02101 Eigenvalues --- 0.02150 0.02154 0.02164 0.02195 0.02207 Eigenvalues --- 0.02213 0.02216 0.02241 0.02248 0.02265 Eigenvalues --- 0.02276 0.02286 0.02288 0.02334 0.02471 Eigenvalues --- 0.02515 0.02557 0.02714 0.03747 0.03895 Eigenvalues --- 0.04995 0.05268 0.05376 0.05616 0.05651 Eigenvalues --- 0.05710 0.06029 0.06530 0.06627 0.06917 Eigenvalues --- 0.07645 0.08427 0.08540 0.09317 0.12374 Eigenvalues --- 0.14538 0.15339 0.15483 0.15890 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16023 Eigenvalues --- 0.16030 0.16105 0.16214 0.16446 0.16874 Eigenvalues --- 0.17456 0.19410 0.21291 0.21917 0.22141 Eigenvalues --- 0.22822 0.22955 0.23283 0.23920 0.24123 Eigenvalues --- 0.24258 0.24729 0.24852 0.25007 0.25253 Eigenvalues --- 0.25512 0.25899 0.26155 0.26581 0.27271 Eigenvalues --- 0.28554 0.29011 0.29847 0.31211 0.32273 Eigenvalues --- 0.32702 0.33192 0.34161 0.34515 0.34525 Eigenvalues --- 0.34602 0.34667 0.34823 0.35054 0.35083 Eigenvalues --- 0.35490 0.35523 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35865 0.36059 0.36127 0.36374 Eigenvalues --- 0.36599 0.40512 0.41676 0.42146 0.42596 Eigenvalues --- 0.43063 0.43617 0.44330 0.46032 0.46512 Eigenvalues --- 0.46755 0.46931 0.47553 0.47833 0.48025 Eigenvalues --- 0.48285 0.49145 0.49666 0.50205 0.52401 Eigenvalues --- 0.52564 0.53614 0.55431 0.56465 0.61638 Eigenvalues --- 0.64334 0.65593 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.96456516D-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= 2.57570046D-03 Quartic linear search produced a step of -0.27877. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 -0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 -0.00000 -0.00000 -0.00000 1.96075 A17 1.85602 0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 0.00000 1.89678 A23 1.87800 0.00000 -0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 -0.00000 0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 -0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 0.00000 0.00000 2.11331 A38 2.18404 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 0.00000 2.08221 A40 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 -0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 -0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 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 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.286702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700902 2.596246 2 9 0 -3.549672 -1.000739 1.766274 3 9 0 -6.991793 -0.957065 -1.399282 4 8 0 -0.814824 0.236772 -1.265392 5 7 0 -2.119571 2.019193 0.700773 6 7 0 1.555878 -1.052530 0.249818 7 7 0 -1.849174 2.725834 -0.421471 8 7 0 -3.659171 3.572164 0.623344 9 7 0 8.633502 0.989687 -1.670670 10 6 0 -1.514223 -0.222247 -0.134406 11 6 0 -0.878660 -1.580658 0.289014 12 6 0 -1.367550 0.817610 1.004270 13 6 0 -2.998775 -0.433036 -0.467700 14 6 0 -0.819002 -2.561788 -0.886266 15 6 0 0.489606 -1.408125 0.897897 16 6 0 -3.943029 -0.806588 0.487184 17 6 0 -3.470919 -0.247083 -1.766970 18 6 0 2.659174 -0.984104 1.074749 19 6 0 -5.286095 -0.988983 0.207900 20 6 0 -4.810051 -0.419440 -2.100329 21 6 0 -3.204240 2.529784 1.300471 22 6 0 2.417780 -1.300100 2.383185 23 6 0 -5.695331 -0.787489 -1.100849 24 6 0 3.954253 -0.573957 0.498319 25 6 0 -2.799535 3.644625 -0.422029 26 6 0 5.152423 -0.726653 1.207257 27 6 0 3.990776 -0.017033 -0.785936 28 6 0 6.357906 -0.324121 0.655494 29 6 0 5.190850 0.387004 -1.349291 30 6 0 6.380030 0.235816 -0.627371 31 6 0 7.626266 0.652451 -1.204461 32 1 0 -1.530052 -1.997430 1.061947 33 1 0 -0.313452 1.081788 1.108051 34 1 0 -1.735762 0.429444 1.952770 35 1 0 -0.160513 -2.178911 -1.666707 36 1 0 -1.815208 -2.714688 -1.308034 37 1 0 -0.436369 -3.526945 -0.546325 38 1 0 -1.012985 1.183519 -1.365893 39 1 0 -2.758180 0.034123 -2.532322 40 1 0 -5.982967 -1.275836 0.984922 41 1 0 -5.163930 -0.272652 -3.113424 42 1 0 -3.613665 2.120694 2.212675 43 1 0 3.102712 -1.306912 3.218036 44 1 0 -2.867076 4.390565 -1.200685 45 1 0 5.152886 -1.174212 2.194830 46 1 0 3.064534 0.097248 -1.336296 47 1 0 7.280870 -0.447147 1.210448 48 1 0 5.210544 0.819867 -2.342991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599736 4.266360 6.292705 0.000000 5 N 5.073791 3.507203 6.083329 2.957228 0.000000 6 N 2.560109 5.326251 8.705821 3.094896 4.811212 7 N 5.960542 4.643841 6.400499 2.824449 1.353472 8 N 7.159369 4.714841 5.975893 4.773099 2.188169 9 N 9.347973 12.814214 15.748439 9.486937 11.059485 10 C 3.851022 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372567 2.392343 3.829927 12 C 3.663082 2.940867 6.368567 2.407124 1.449637 13 C 5.014887 2.369897 4.133600 2.419628 2.855129 14 C 3.920837 4.114535 6.398568 2.824127 5.019518 15 C 1.745011 4.151603 7.839122 3.014472 4.311980 16 C 5.234335 1.352218 3.588365 3.734407 3.369816 17 C 6.251445 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247259 9.963068 4.362964 5.656505 19 C 6.542723 2.333202 2.343813 4.864702 4.395329 20 C 7.400212 4.108172 2.353828 4.133954 4.586043 21 C 5.943044 3.577833 5.813118 4.189375 1.340465 22 C 1.715535 6.006719 10.147157 5.111146 5.868200 23 C 7.497855 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622253 11.115917 5.148986 6.607326 25 C 7.097819 5.189488 6.301238 4.032840 2.089274 26 C 4.705541 8.724338 12.422928 6.530713 7.789615 27 C 4.968967 8.021210 11.039778 4.836123 6.610058 28 C 6.079533 9.992584 13.521731 7.446641 8.795498 29 C 6.287215 9.382393 12.256665 6.008138 7.765891 30 C 6.759386 10.288711 13.447099 7.223087 8.785649 31 C 8.190408 11.681604 14.707690 8.451538 10.023933 32 H 2.775221 2.359731 6.080347 3.304500 4.075689 33 H 3.334316 3.904266 7.419156 2.568785 2.075252 34 H 3.346366 2.317428 6.386276 3.352882 2.059638 35 H 4.388034 4.965867 6.944841 2.534700 5.202591 36 H 4.787516 3.923946 5.467596 3.116682 5.151464 37 H 3.827479 4.628443 7.092631 3.850436 5.928581 38 H 5.212861 4.584346 6.350540 0.972470 2.488774 39 H 6.458632 4.491694 4.493296 2.328693 3.847236 40 H 6.949122 2.570431 2.608404 5.836232 5.085645 41 H 8.353040 5.191088 2.597651 4.752838 5.391547 42 H 5.823254 3.153841 5.824996 4.845578 2.128019 43 H 2.452409 6.815832 11.105903 6.150706 6.683699 44 H 8.043811 6.191522 6.756470 4.633565 3.130130 45 H 4.439174 8.714830 12.667203 7.041134 8.081997 46 H 4.898318 7.387776 10.111640 3.882513 5.892238 47 H 6.780115 10.858916 14.518252 8.493397 9.731953 48 H 7.108274 9.845915 12.367098 6.148680 8.027046 6 7 8 9 10 6 N 0.000000 7 N 5.130403 0.000000 8 N 6.980261 2.254773 0.000000 9 N 7.612601 10.698654 12.768771 0.000000 10 C 3.203516 2.980903 4.424087 10.334660 0.000000 11 C 2.491471 4.471304 5.864691 10.046305 1.558366 12 C 3.551486 2.430230 3.603360 10.354031 1.549000 13 C 4.652254 3.361871 4.203347 11.780541 1.536038 14 C 3.034568 5.407054 6.926099 10.128084 2.553835 15 C 1.297455 4.929527 6.487759 8.869615 2.547015 16 C 5.509520 4.205697 4.390055 12.886119 2.574282 17 C 5.475843 3.643990 4.509511 12.167821 2.548439 18 C 1.379295 6.027231 7.802873 6.864821 4.411317 19 C 6.842396 5.099842 4.860405 14.184475 3.864204 20 C 6.815353 4.634448 4.967476 13.524029 3.842684 21 C 6.049426 2.199937 1.323639 12.301695 3.533937 22 C 2.314179 6.502394 7.985320 7.766085 4.791730 23 C 7.380689 5.253372 5.111298 14.449861 4.328414 24 C 2.458250 6.739021 8.670074 5.389329 5.516183 25 C 6.440828 1.321879 1.355371 11.803480 4.085029 26 C 3.736044 7.974634 9.821659 4.831790 6.818992 27 C 2.841439 6.462288 8.566802 4.832301 5.547217 28 C 4.873872 8.821465 10.748205 3.509340 7.912316 29 C 4.224031 7.476156 9.610380 3.509752 6.841428 30 C 5.069689 8.600139 10.652749 2.595174 7.922882 31 C 6.470819 9.731185 11.799436 1.160001 9.244384 32 H 3.327965 4.961007 5.978788 10.940196 2.140744 33 H 2.964164 2.720435 4.198899 9.368979 2.164731 34 H 3.991389 3.305040 3.917086 10.998401 2.197746 35 H 2.808523 5.334670 7.110542 9.347445 2.830019 36 H 4.068647 5.512388 6.830442 11.091863 2.771327 37 H 3.275000 6.411618 7.883650 10.194443 3.500353 38 H 3.769548 1.992456 4.082278 9.653247 1.934936 39 H 5.247114 3.539391 4.825738 11.464116 2.713513 40 H 7.577890 5.922798 5.388308 15.027505 4.725740 41 H 7.554828 5.217771 5.568693 13.929974 4.711417 42 H 6.375447 3.227746 2.152861 12.897777 3.925025 43 H 3.356744 7.350526 8.732748 7.730682 5.807879 44 H 7.161966 2.101102 2.150413 12.002089 4.923942 45 H 4.091008 8.431147 10.131634 5.633759 7.126143 46 H 2.472608 5.647203 7.818149 5.649925 4.744642 47 H 5.836509 9.802483 11.669793 3.492126 8.900162 48 H 4.856451 7.560725 9.749160 3.492491 7.154462 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837531 4.492081 17 C 3.567254 3.638338 1.394849 3.628520 4.912769 18 C 3.672808 4.411989 5.890264 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860641 5.831852 20 C 4.744810 4.797879 2.438521 4.689571 6.168730 21 C 4.829814 2.528380 3.456436 6.032851 5.414212 22 C 3.915454 4.551354 6.182104 4.770527 2.436309 23 C 5.075545 5.073219 2.792477 5.193531 6.529442 24 C 4.941083 5.523952 7.021229 5.352804 3.585983 25 C 5.612391 3.475187 4.082781 6.531278 6.171786 26 C 6.160069 6.703432 8.326687 6.588511 4.722496 27 C 5.226074 5.710791 7.009149 5.442409 4.126575 28 C 7.353984 7.817152 9.424485 7.674125 5.972501 29 C 6.587464 6.981210 8.277659 6.710297 5.511264 30 C 7.538429 7.938875 9.403980 7.727851 6.302862 31 C 8.919137 9.262532 10.705727 9.041854 7.719960 32 H 1.093361 2.820316 2.635203 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184319 2.624640 34 H 2.746493 1.088993 2.863171 4.224695 3.072732 35 H 2.167598 4.191682 3.541388 1.090545 2.755714 36 H 2.171108 4.245501 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726281 38 H 3.224505 2.424310 2.713552 3.780872 3.754883 39 H 3.755003 3.880101 2.130443 3.634373 4.939089 40 H 5.160538 5.068033 3.424298 5.641059 6.474510 41 H 5.625923 5.705837 3.422496 5.392474 7.024419 42 H 4.988059 2.864141 3.752870 6.272098 5.569384 43 H 4.950297 5.421956 7.181675 5.813765 3.495943 44 H 6.467497 4.458297 4.880752 7.254563 7.021123 45 H 6.338523 6.921046 8.607438 6.861630 4.845919 46 H 4.583206 5.063649 6.148120 4.728092 3.726663 47 H 8.289259 8.742843 10.415733 8.629939 6.866035 48 H 7.054670 7.380751 8.513483 7.064917 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796808 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512637 4.146240 6.839443 4.231968 4.779330 22 C 6.655694 7.280756 1.367527 8.011139 8.550965 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900716 7.769914 1.475711 9.254222 9.142750 25 C 4.684820 4.171932 7.311838 5.296235 4.834820 26 C 9.124262 9.134443 2.510006 10.489527 10.501686 27 C 8.074002 7.529425 2.484058 9.380444 8.907532 28 C 10.313602 10.123244 3.780473 11.671553 11.503344 29 C 9.392819 8.694985 3.763681 10.681037 10.061433 30 C 10.435248 9.928397 4.269683 11.759944 11.305613 31 C 11.782998 11.147784 5.704832 13.092674 12.514532 32 H 2.751530 3.851422 4.310059 3.981735 4.821663 33 H 4.138269 4.472275 3.620155 5.461276 5.724228 34 H 2.923653 4.159919 4.699415 4.202543 5.157467 35 H 4.563983 3.834162 4.110204 5.585845 4.990187 36 H 3.375097 3.006838 5.356554 4.162111 3.855513 37 H 4.556880 4.632058 4.321609 5.525391 5.585751 38 H 3.997446 2.872094 4.913255 5.045399 4.186476 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413909 4.632960 7.091062 4.060324 5.146418 43 H 7.573002 8.317822 2.212377 8.918189 9.575199 44 H 5.569289 4.710954 8.037668 6.064264 5.265042 45 H 9.262121 9.535483 2.740315 10.628007 10.875578 46 H 7.297119 6.558673 2.673345 8.561392 7.928418 47 H 11.252921 11.158226 4.654763 12.618530 12.536044 48 H 9.718186 8.765727 4.630847 10.952552 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888206 0.000000 23 C 4.793347 8.844423 0.000000 24 C 7.843512 2.537864 9.783527 0.000000 25 C 2.091330 7.716211 5.337608 8.016055 0.000000 26 C 8.969219 3.031489 11.090754 1.400543 9.219343 27 C 7.912498 3.763497 9.721802 1.400290 7.723244 28 C 9.999770 4.411581 12.189338 2.421708 10.038463 29 C 9.060369 4.946476 10.952173 2.422041 8.678604 30 C 10.041767 5.207870 12.127888 2.794155 9.794211 31 C 11.273816 6.619063 13.399593 4.229328 10.874863 32 H 4.832749 4.221057 4.846770 5.693993 5.970474 33 H 3.238884 3.841742 6.110487 4.618071 3.884571 34 H 2.644494 4.519789 5.146231 5.958064 4.136263 35 H 6.343518 4.880730 5.735020 4.918792 6.513619 36 H 6.019817 5.791748 4.337323 6.413449 6.495750 37 H 6.910553 4.656934 5.955568 5.393420 7.551915 38 H 3.704527 5.656333 5.087188 5.589049 3.184287 39 H 4.595388 7.261744 3.369127 7.389947 4.182196 40 H 4.722672 8.516353 2.161401 9.973854 6.026996 41 H 5.583592 9.420758 2.144272 9.812071 5.308392 42 H 1.080324 6.936082 4.875479 8.214229 3.150689 43 H 7.627250 1.079887 9.814690 2.942653 8.520817 44 H 3.135597 8.553216 5.900953 8.606023 1.080414 45 H 9.184826 2.744473 11.344376 2.162216 9.659718 46 H 7.222694 4.025595 8.807578 2.146609 6.914267 47 H 10.899897 5.074691 13.184829 3.404348 11.001007 48 H 9.327766 5.884771 11.093449 3.405004 8.708083 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149488 8.073727 7.527956 8.391102 33 H 5.758133 4.829180 6.832892 6.067833 6.966352 34 H 7.024205 6.363419 8.231540 7.673550 8.518257 35 H 6.212569 4.762634 7.163983 5.943212 7.049102 36 H 7.669867 6.423347 8.738996 7.662052 8.736744 37 H 6.492402 5.654778 7.606881 6.901402 7.786414 38 H 6.948534 5.178350 7.790316 6.254781 7.490009 39 H 8.782988 6.971434 9.664033 8.044325 9.336831 40 H 11.151141 10.207648 12.381899 11.535500 12.558992 41 H 11.193817 9.449402 12.122710 10.524675 11.819561 42 H 9.271600 8.449206 10.384323 9.654676 10.559004 43 H 2.929377 4.299331 4.257791 5.300014 5.282800 44 H 9.813077 8.162663 10.524921 8.998931 10.153797 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280771 3.311167 0.000000 34 H 9.882581 2.593377 1.778221 0.000000 35 H 8.298446 3.058451 4.284254 4.731336 0.000000 36 H 10.024459 2.492506 4.744046 4.530422 1.775871 37 H 9.105304 2.474288 4.898213 4.856637 1.774414 38 H 8.657064 4.034873 2.572955 3.479161 3.481829 39 H 10.487243 4.307467 4.508504 4.617106 3.520608 40 H 13.918437 4.511660 6.141412 4.677975 6.461242 41 H 12.964917 5.797728 6.571339 6.157240 5.546259 42 H 11.839282 4.756529 3.631931 2.540550 6.742437 43 H 6.622698 5.156360 4.672056 5.294022 5.938833 44 H 11.139288 6.907505 4.774858 5.187931 7.120441 45 H 4.583610 6.828088 6.012610 7.076990 6.644780 46 H 4.597285 5.590123 4.284267 5.828478 3.961187 47 H 2.675855 8.947502 7.747378 9.089506 8.164020 48 H 2.675816 8.060174 6.518652 8.176623 6.188561 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980317 4.815875 0.000000 39 H 3.153417 4.692142 2.393193 0.000000 40 H 4.969724 6.178751 6.022912 4.948357 0.000000 41 H 4.520720 6.287309 4.733354 2.493877 4.298097 42 H 6.245859 7.042948 4.521944 5.253629 4.319419 43 H 6.830307 5.623528 6.644819 8.319559 9.356139 44 H 7.183493 8.308038 3.708112 4.556720 6.825961 45 H 7.949683 6.655003 7.500374 9.294676 11.201849 46 H 5.632021 5.100505 4.219837 5.944617 9.440905 47 H 9.706860 8.492773 8.836552 10.724853 13.291612 48 H 7.932553 7.349177 6.310252 8.009607 11.864301 41 42 43 44 45 41 H 0.000000 42 H 6.041420 0.000000 43 H 10.463960 7.607165 0.000000 44 H 5.538926 4.166622 9.360808 0.000000 45 H 11.637314 9.365316 2.295163 10.335186 0.000000 46 H 8.426306 7.828657 4.766033 7.323590 4.294959 47 H 13.175712 11.237846 4.714511 11.497732 2.454781 48 H 10.460252 10.015633 6.315946 8.905205 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8977490327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8556331531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 819. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 819. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 815 242. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 -0.000003591 -0.000002221 2 9 0.000000403 -0.000002309 -0.000000315 3 9 -0.000000366 0.000001992 0.000000443 4 8 -0.000000349 0.000001631 0.000000597 5 7 -0.000000101 -0.000001069 0.000003180 6 7 -0.000000243 -0.000000511 -0.000001604 7 7 -0.000000041 0.000000521 0.000004260 8 7 0.000000239 -0.000000732 0.000005770 9 7 -0.000000352 0.000001890 -0.000000577 10 6 -0.000000004 0.000000234 0.000000120 11 6 0.000000003 -0.000000387 -0.000001769 12 6 0.000000466 -0.000001183 0.000001620 13 6 -0.000000161 0.000000600 0.000000394 14 6 -0.000000248 0.000001212 -0.000003033 15 6 0.000000502 -0.000001237 -0.000002088 16 6 0.000000157 -0.000000459 -0.000000322 17 6 -0.000000399 0.000002407 0.000000650 18 6 0.000000099 -0.000001622 -0.000001884 19 6 0.000000022 -0.000000164 0.000000030 20 6 -0.000000423 0.000002886 0.000000640 21 6 0.000000630 -0.000001627 0.000004352 22 6 0.000000459 -0.000003162 -0.000001996 23 6 -0.000000270 0.000001576 0.000000536 24 6 0.000000125 -0.000000750 -0.000001563 25 6 0.000000041 0.000000709 0.000005515 26 6 0.000000449 -0.000001875 -0.000002022 27 6 -0.000000170 0.000001071 -0.000000923 28 6 0.000000157 -0.000000957 -0.000001852 29 6 -0.000000192 0.000001500 -0.000000598 30 6 -0.000000193 0.000000560 -0.000001016 31 6 -0.000000299 0.000001389 -0.000000787 32 1 0.000000107 -0.000001369 -0.000002231 33 1 0.000000272 -0.000001476 0.000001714 34 1 0.000000442 -0.000002581 0.000001041 35 1 -0.000000468 0.000002201 -0.000002758 36 1 -0.000000379 0.000001746 -0.000003052 37 1 -0.000000192 0.000000720 -0.000004488 38 1 -0.000000260 0.000001797 0.000001920 39 1 -0.000000601 0.000003417 0.000000803 40 1 0.000000210 -0.000001181 -0.000000180 41 1 -0.000000734 0.000004246 0.000000943 42 1 0.000000571 -0.000002906 0.000003712 43 1 0.000000735 -0.000004401 -0.000002322 44 1 -0.000000152 0.000001656 0.000006634 45 1 0.000000471 -0.000003029 -0.000002612 46 1 -0.000000301 0.000001561 -0.000000496 47 1 0.000000239 -0.000001779 -0.000002142 48 1 -0.000000514 0.000002833 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000097 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.14D-11 DEPred=-3.29D-11 R= 3.46D-01 Trust test= 3.46D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00258 0.00338 0.00465 0.00503 0.00613 Eigenvalues --- 0.00726 0.00946 0.01233 0.01481 0.01643 Eigenvalues --- 0.01713 0.01828 0.01921 0.02022 0.02101 Eigenvalues --- 0.02150 0.02154 0.02164 0.02195 0.02207 Eigenvalues --- 0.02213 0.02216 0.02241 0.02248 0.02265 Eigenvalues --- 0.02276 0.02286 0.02288 0.02334 0.02471 Eigenvalues --- 0.02515 0.02557 0.02714 0.03747 0.03895 Eigenvalues --- 0.04995 0.05268 0.05376 0.05616 0.05651 Eigenvalues --- 0.05710 0.06029 0.06530 0.06627 0.06917 Eigenvalues --- 0.07645 0.08427 0.08540 0.09317 0.12374 Eigenvalues --- 0.14538 0.15339 0.15483 0.15890 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16023 Eigenvalues --- 0.16030 0.16105 0.16214 0.16446 0.16874 Eigenvalues --- 0.17456 0.19410 0.21291 0.21917 0.22141 Eigenvalues --- 0.22822 0.22955 0.23283 0.23920 0.24123 Eigenvalues --- 0.24258 0.24729 0.24852 0.25007 0.25253 Eigenvalues --- 0.25512 0.25899 0.26155 0.26581 0.27271 Eigenvalues --- 0.28554 0.29011 0.29847 0.31211 0.32273 Eigenvalues --- 0.32702 0.33192 0.34161 0.34515 0.34525 Eigenvalues --- 0.34602 0.34667 0.34823 0.35054 0.35083 Eigenvalues --- 0.35490 0.35523 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35865 0.36059 0.36127 0.36374 Eigenvalues --- 0.36599 0.40512 0.41676 0.42146 0.42596 Eigenvalues --- 0.43063 0.43617 0.44330 0.46032 0.46512 Eigenvalues --- 0.46755 0.46931 0.47553 0.47833 0.48025 Eigenvalues --- 0.48285 0.49145 0.49666 0.50205 0.52401 Eigenvalues --- 0.52564 0.53614 0.55431 0.56465 0.61638 Eigenvalues --- 0.64334 0.65593 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.16110667D-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: 0.56202 0.43798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.296345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700893 2.596244 2 9 0 -3.549672 -1.000742 1.766271 3 9 0 -6.991792 -0.957080 -1.399287 4 8 0 -0.814826 0.236777 -1.265395 5 7 0 -2.119576 2.019193 0.700776 6 7 0 1.555878 -1.052529 0.249815 7 7 0 -1.849186 2.725833 -0.421470 8 7 0 -3.659161 3.572179 0.623370 9 7 0 8.633507 0.989670 -1.670672 10 6 0 -1.514224 -0.222246 -0.134409 11 6 0 -0.878660 -1.580657 0.289008 12 6 0 -1.367553 0.817610 1.004269 13 6 0 -2.998776 -0.433037 -0.467702 14 6 0 -0.819001 -2.561784 -0.886274 15 6 0 0.489606 -1.408124 0.897893 16 6 0 -3.943030 -0.806591 0.487181 17 6 0 -3.470920 -0.247087 -1.766974 18 6 0 2.659172 -0.984099 1.074748 19 6 0 -5.286095 -0.988990 0.207896 20 6 0 -4.810051 -0.419448 -2.100333 21 6 0 -3.204231 2.529794 1.300489 22 6 0 2.417775 -1.300088 2.383186 23 6 0 -5.695330 -0.787500 -1.100853 24 6 0 3.954253 -0.573955 0.498319 25 6 0 -2.799538 3.644634 -0.422014 26 6 0 5.152421 -0.726642 1.207263 27 6 0 3.990780 -0.017044 -0.785942 28 6 0 6.357905 -0.324113 0.655500 29 6 0 5.190855 0.386988 -1.349297 30 6 0 6.380033 0.235810 -0.627371 31 6 0 7.626270 0.652439 -1.204462 32 1 0 -1.530053 -1.997431 1.061940 33 1 0 -0.313456 1.081789 1.108052 34 1 0 -1.735765 0.429441 1.952768 35 1 0 -0.160517 -2.178902 -1.666716 36 1 0 -1.815207 -2.714688 -1.308039 37 1 0 -0.436361 -3.526940 -0.546336 38 1 0 -1.012991 1.183523 -1.365895 39 1 0 -2.758182 0.034121 -2.532325 40 1 0 -5.982966 -1.275845 0.984918 41 1 0 -5.163930 -0.272663 -3.113428 42 1 0 -3.613649 2.120705 2.212697 43 1 0 3.102706 -1.306896 3.218039 44 1 0 -2.867082 4.390576 -1.200668 45 1 0 5.152881 -1.174189 2.194841 46 1 0 3.064540 0.097229 -1.336306 47 1 0 7.280867 -0.447131 1.210459 48 1 0 5.210551 0.819839 -2.343002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599734 4.266360 6.292704 0.000000 5 N 5.073783 3.507201 6.083334 2.957229 0.000000 6 N 2.560109 5.326252 8.705821 3.094901 4.811216 7 N 5.960537 4.643837 6.400498 2.824448 1.353472 8 N 7.159357 4.714851 5.975931 4.773110 2.188169 9 N 9.347973 12.814217 15.748443 9.486944 11.059497 10 C 3.851019 2.891658 5.669537 1.406765 2.467394 11 C 2.834447 3.106914 6.372565 2.392344 3.829927 12 C 3.663075 2.940866 6.368569 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419628 2.855130 14 C 3.920841 4.114536 6.398564 2.824127 5.019519 15 C 1.745011 4.151603 7.839119 3.014474 4.311981 16 C 5.234330 1.352219 3.588365 3.734407 3.369816 17 C 6.251441 3.613587 3.610516 2.746004 3.612747 18 C 2.534319 6.247258 9.963067 4.362966 5.656505 19 C 6.542718 2.333202 2.343813 4.864702 4.395331 20 C 7.400207 4.108172 2.353828 4.133954 4.586048 21 C 5.943032 3.577843 5.813149 4.189384 1.340465 22 C 1.715535 6.006714 10.147153 5.111145 5.868192 23 C 7.497850 3.587439 1.341132 4.989543 4.889725 24 C 3.981576 7.622253 11.115917 5.148990 6.607330 25 C 7.097811 5.189490 6.301256 4.032847 2.089274 26 C 4.705541 8.724336 12.422927 6.530716 7.789613 27 C 4.968968 8.021213 11.039780 4.836130 6.610071 28 C 6.079533 9.992584 13.521731 7.446645 8.795500 29 C 6.287216 9.382397 12.256668 6.008146 7.765906 30 C 6.759386 10.288713 13.447102 7.223093 8.785658 31 C 8.190409 11.681607 14.707694 8.451544 10.023944 32 H 2.775222 2.359731 6.080342 3.304500 4.075689 33 H 3.334308 3.904265 7.419158 2.568787 2.075252 34 H 3.346358 2.317426 6.386277 3.352882 2.059637 35 H 4.388041 4.965866 6.944832 2.534696 5.202589 36 H 4.787517 3.923947 5.467591 3.116685 5.151466 37 H 3.827484 4.628448 7.092629 3.850434 5.928582 38 H 5.212859 4.584345 6.350540 0.972470 2.488775 39 H 6.458629 4.491694 4.493296 2.328693 3.847241 40 H 6.949116 2.570430 2.608405 5.836231 5.085646 41 H 8.353036 5.191087 2.597650 4.752837 5.391553 42 H 5.823238 3.153858 5.825035 4.845587 2.128019 43 H 2.452408 6.815826 11.105897 6.150704 6.683690 44 H 8.043804 6.191523 6.756486 4.633572 3.130130 45 H 4.439174 8.714826 12.667201 7.041136 8.081990 46 H 4.898319 7.387782 10.111644 3.882523 5.892258 47 H 6.780115 10.858913 14.518252 8.493400 9.731951 48 H 7.108276 9.845921 12.367103 6.148689 8.027067 6 7 8 9 10 6 N 0.000000 7 N 5.130410 0.000000 8 N 6.980266 2.254773 0.000000 9 N 7.612601 10.698674 12.768778 0.000000 10 C 3.203518 2.980901 4.424098 10.334665 0.000000 11 C 2.491471 4.471303 5.864700 10.046305 1.558366 12 C 3.551488 2.430230 3.603360 10.354039 1.549000 13 C 4.652255 3.361868 4.203368 11.780545 1.536038 14 C 3.034567 5.407052 6.926113 10.128080 2.553835 15 C 1.297454 4.929530 6.487761 8.869615 2.547016 16 C 5.509520 4.205692 4.390075 12.886123 2.574282 17 C 5.475844 3.643989 4.509542 12.167826 2.548439 18 C 1.379295 6.027235 7.802868 6.864822 4.411317 19 C 6.842396 5.099839 4.860432 14.184478 3.864204 20 C 6.815353 4.634447 4.967514 13.524034 3.842684 21 C 6.049429 2.199937 1.323639 12.301700 3.533946 22 C 2.314179 6.502391 7.985305 7.766085 4.791727 23 C 7.380689 5.253370 5.111333 14.449865 4.328415 24 C 2.458250 6.739030 8.670072 5.389329 5.516184 25 C 6.440834 1.321879 1.355371 11.803495 4.085034 26 C 3.736045 7.974638 9.821648 4.831790 6.818992 27 C 2.841438 6.462307 8.566813 4.832301 5.547222 28 C 4.873873 8.821473 10.748197 3.509340 7.912317 29 C 4.224030 7.476178 9.610393 3.509752 6.841433 30 C 5.069689 8.600154 10.652752 2.595174 7.922886 31 C 6.470819 9.731203 11.799441 1.160001 9.244389 32 H 3.327965 4.961005 5.978796 10.940196 2.140744 33 H 2.964168 2.720438 4.198894 9.368988 2.164731 34 H 3.991391 3.305039 3.917085 10.998408 2.197746 35 H 2.808525 5.334666 7.110551 9.347445 2.830016 36 H 4.068648 5.512389 6.830462 11.091862 2.771329 37 H 3.274993 6.411617 7.883663 10.194430 3.500354 38 H 3.769554 1.992456 4.082287 9.653258 1.934936 39 H 5.247116 3.539392 4.825767 11.464122 2.713513 40 H 7.577889 5.922794 5.388332 15.027508 4.725740 41 H 7.554828 5.217772 5.568734 13.929979 4.711417 42 H 6.375447 3.227746 2.152861 12.897776 3.925036 43 H 3.356744 7.350521 8.732727 7.730684 5.807876 44 H 7.161974 2.101102 2.150413 12.002109 4.923947 45 H 4.091010 8.431145 10.131616 5.633758 7.126142 46 H 2.472607 5.647228 7.818169 5.649925 4.744650 47 H 5.836510 9.802488 11.669780 3.492126 8.900162 48 H 4.856450 7.560753 9.749182 3.492492 7.154469 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837530 4.492080 17 C 3.567252 3.638340 1.394849 3.628516 4.912767 18 C 3.672809 4.411988 5.890264 4.293295 2.217677 19 C 4.447711 4.387822 2.448947 4.860639 5.831851 20 C 4.744807 4.797881 2.438521 4.689566 6.168728 21 C 4.829822 2.528380 3.456455 6.032861 5.414213 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075542 5.073221 2.792477 5.193527 6.529440 24 C 4.941083 5.523953 7.021230 5.352804 3.585983 25 C 5.612396 3.475188 4.082791 6.531285 6.171789 26 C 6.160070 6.703431 8.326688 6.588514 4.722496 27 C 5.226074 5.710800 7.009153 5.442403 4.126575 28 C 7.353985 7.817153 9.424486 7.674126 5.972501 29 C 6.587464 6.981220 8.277664 6.710291 5.511264 30 C 7.538429 7.938881 9.403984 7.727848 6.302863 31 C 8.919136 9.262539 10.705731 9.041851 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184320 2.624641 34 H 2.746493 1.088993 2.863170 4.224695 3.072732 35 H 2.167598 4.191680 3.541383 1.090545 2.755717 36 H 2.171107 4.245502 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424311 2.713551 3.780872 3.754885 39 H 3.755001 3.880103 2.130443 3.634368 4.939088 40 H 5.160537 5.068033 3.424298 5.641058 6.474508 41 H 5.625919 5.705839 3.422496 5.392468 7.024417 42 H 4.988068 2.864141 3.752893 6.272111 5.569384 43 H 4.950296 5.421948 7.181671 5.813769 3.495943 44 H 6.467502 4.458298 4.880761 7.254570 7.021127 45 H 6.338525 6.921040 8.607437 6.861637 4.845920 46 H 4.583205 5.063664 6.148126 4.728082 3.726663 47 H 8.289260 8.742841 10.415733 8.629942 6.866035 48 H 7.054669 7.380765 8.513490 7.064908 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796808 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512656 4.146265 6.839437 4.231992 4.779359 22 C 6.655690 7.280753 1.367527 8.011134 8.550961 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900716 7.769916 1.475711 9.254222 9.142751 25 C 4.684827 4.171949 7.311839 5.296246 4.834840 26 C 9.124261 9.134444 2.510007 10.489526 10.501686 27 C 8.074005 7.529429 2.484058 9.380447 8.907535 28 C 10.313602 10.123246 3.780473 11.671553 11.503345 29 C 9.392824 8.694990 3.763681 10.681041 10.061437 30 C 10.435250 9.928401 4.269683 11.759946 11.305616 31 C 11.783001 11.147788 5.704833 13.092677 12.514536 32 H 2.751528 3.851418 4.310060 3.981732 4.821658 33 H 4.138268 4.472277 3.620154 5.461277 5.724231 34 H 2.923651 4.159920 4.699414 4.202543 5.157468 35 H 4.563980 3.834153 4.110210 5.585840 4.990178 36 H 3.375097 3.006836 5.356555 4.162109 3.855509 37 H 4.556883 4.632055 4.321606 5.525393 5.585747 38 H 3.997445 2.872094 4.913258 5.045398 4.186476 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413936 4.632989 7.091052 4.060358 5.146453 43 H 7.572997 8.317818 2.212377 8.918183 9.575195 44 H 5.569294 4.710970 8.037670 6.064273 5.265060 45 H 9.262118 9.535483 2.740315 10.628004 10.875577 46 H 7.297124 6.558678 2.673346 8.561397 7.928422 47 H 11.252920 11.158228 4.654763 12.618529 12.536045 48 H 9.718192 8.765734 4.630847 10.952558 10.099861 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793376 8.844419 0.000000 24 C 7.843509 2.537865 9.783528 0.000000 25 C 2.091330 7.716202 5.337625 8.016059 0.000000 26 C 8.969208 3.031489 11.090753 1.400543 9.219341 27 C 7.912506 3.763498 9.721805 1.400290 7.723260 28 C 9.999762 4.411582 12.189339 2.421708 10.038464 29 C 9.060379 4.946477 10.952177 2.422041 8.678623 30 C 10.041769 5.207871 12.127891 2.794155 9.794222 31 C 11.273819 6.619063 13.399597 4.229328 10.874876 32 H 4.832757 4.221057 4.846766 5.693994 5.970478 33 H 3.238878 3.841735 6.110489 4.618073 3.884570 34 H 2.644492 4.519782 5.146232 5.958065 4.136262 35 H 6.343526 4.880738 5.735012 4.918797 6.513623 36 H 6.019834 5.791750 4.337319 6.413450 6.495762 37 H 6.910563 4.656937 5.955567 5.393414 7.551922 38 H 3.704535 5.656332 5.087188 5.589055 3.184294 39 H 4.595411 7.261741 3.369127 7.389949 4.182215 40 H 4.722694 8.516348 2.161401 9.973853 6.027004 41 H 5.583623 9.420755 2.144272 9.812072 5.308415 42 H 1.080324 6.936063 4.875517 8.214221 3.150689 43 H 7.627230 1.079887 9.814685 2.942654 8.520805 44 H 3.135597 8.553209 5.900968 8.606029 1.080413 45 H 9.184807 2.744473 11.344374 2.162216 9.659708 46 H 7.222711 4.025596 8.807582 2.146609 6.914291 47 H 10.899884 5.074691 13.184829 3.404349 11.001004 48 H 9.327783 5.884772 11.093454 3.405004 8.708111 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149487 8.073727 7.527956 8.391102 33 H 5.758131 4.829191 6.832892 6.067846 6.966359 34 H 7.024202 6.363427 8.231540 7.673559 8.518262 35 H 6.212577 4.762631 7.163990 5.943208 7.049103 36 H 7.669870 6.423344 8.738999 7.662049 8.736744 37 H 6.492400 5.654764 7.606876 6.901387 7.786403 38 H 6.948538 5.178362 7.790322 6.254794 7.490019 39 H 8.782990 6.971439 9.664037 8.044331 9.336835 40 H 11.151139 10.207650 12.381898 11.535504 12.558993 41 H 11.193818 9.449405 12.122713 10.524680 11.819565 42 H 9.271584 8.449210 10.384310 9.654682 10.559001 43 H 2.929377 4.299332 4.257792 5.300016 5.282802 44 H 9.813077 8.162682 10.524925 8.998953 10.153811 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280779 3.311167 0.000000 34 H 9.882587 2.593376 1.778220 0.000000 35 H 8.298446 3.058451 4.284253 4.731334 0.000000 36 H 10.024458 2.492503 4.744048 4.530422 1.775871 37 H 9.105293 2.474290 4.898212 4.856637 1.774414 38 H 8.657075 4.034873 2.572958 3.479162 3.481825 39 H 10.487248 4.307464 4.508507 4.617106 3.520599 40 H 13.918439 4.511657 6.141412 4.677975 6.461237 41 H 12.964921 5.797723 6.571342 6.157241 5.546249 42 H 11.839280 4.756538 3.631923 2.540548 6.742447 43 H 6.622699 5.156360 4.672047 5.294013 5.938842 44 H 11.139305 6.907508 4.774857 5.187931 7.120445 45 H 4.583610 6.828089 6.012603 7.076983 6.644792 46 H 4.597284 5.590122 4.284285 5.828491 3.961178 47 H 2.675855 8.947503 7.747375 9.089503 8.164028 48 H 2.675816 8.060173 6.518669 8.176635 6.188553 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153416 4.692138 2.393193 0.000000 40 H 4.969722 6.178753 6.022911 4.948357 0.000000 41 H 4.520715 6.287304 4.733354 2.493877 4.298097 42 H 6.245879 7.042962 4.521952 5.253655 4.319451 43 H 6.830309 5.623531 6.644817 8.319556 9.356132 44 H 7.183505 8.308045 3.708118 4.556739 6.825968 45 H 7.949689 6.655007 7.500375 9.294678 11.201845 46 H 5.632016 5.100486 4.219854 5.944622 9.440909 47 H 9.706864 8.492771 8.836556 10.724856 13.291610 48 H 7.932548 7.349157 6.310268 8.009613 11.864307 41 42 43 44 45 41 H 0.000000 42 H 6.041456 0.000000 43 H 10.463956 7.607140 0.000000 44 H 5.538949 4.166622 9.360797 0.000000 45 H 11.637314 9.365293 2.295161 10.335178 0.000000 46 H 8.426310 7.828671 4.766034 7.323617 4.294959 47 H 13.175713 11.237827 4.714511 11.497731 2.454780 48 H 10.460258 10.015646 6.315948 8.905237 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970243515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549085281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1630 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003495 -0.000002390 2 9 0.000000378 -0.000002272 -0.000000408 3 9 -0.000000323 0.000002043 0.000000504 4 8 -0.000000256 0.000001647 0.000000648 5 7 0.000000320 -0.000000987 0.000003252 6 7 0.000000042 -0.000000423 -0.000001749 7 7 0.000000048 0.000000729 0.000004307 8 7 0.000000157 -0.000000845 0.000005640 9 7 -0.000000389 0.000001966 -0.000000570 10 6 -0.000000018 0.000000204 0.000000186 11 6 0.000000123 -0.000000440 -0.000001771 12 6 0.000000309 -0.000001264 0.000001566 13 6 -0.000000076 0.000000689 0.000000082 14 6 -0.000000274 0.000001165 -0.000003114 15 6 0.000000044 -0.000001161 -0.000001746 16 6 0.000000016 -0.000000631 0.000000087 17 6 -0.000000373 0.000002407 0.000000651 18 6 0.000000200 -0.000001551 -0.000001787 19 6 0.000000084 -0.000000153 0.000000103 20 6 -0.000000544 0.000002887 0.000000720 21 6 0.000000384 -0.000001665 0.000004242 22 6 0.000000560 -0.000003308 -0.000002122 23 6 -0.000000292 0.000001624 0.000000276 24 6 0.000000177 -0.000000789 -0.000001552 25 6 0.000000004 0.000000610 0.000005577 26 6 0.000000267 -0.000001838 -0.000002055 27 6 -0.000000197 0.000000928 -0.000000832 28 6 0.000000127 -0.000001140 -0.000001753 29 6 -0.000000309 0.000001662 -0.000000578 30 6 -0.000000147 0.000000635 -0.000001069 31 6 -0.000000186 0.000001328 -0.000000818 32 1 0.000000184 -0.000001384 -0.000002185 33 1 0.000000298 -0.000001511 0.000001650 34 1 0.000000470 -0.000002614 0.000001084 35 1 -0.000000439 0.000002185 -0.000002750 36 1 -0.000000363 0.000001758 -0.000003062 37 1 -0.000000224 0.000000712 -0.000004469 38 1 -0.000000300 0.000001811 0.000001938 39 1 -0.000000589 0.000003403 0.000000814 40 1 0.000000186 -0.000001172 -0.000000188 41 1 -0.000000733 0.000004264 0.000000966 42 1 0.000000560 -0.000002899 0.000003760 43 1 0.000000728 -0.000004410 -0.000002365 44 1 -0.000000151 0.000001648 0.000006602 45 1 0.000000472 -0.000003123 -0.000002663 46 1 -0.000000323 0.000001669 -0.000000468 47 1 0.000000292 -0.000001856 -0.000002182 48 1 -0.000000516 0.000002957 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000074 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.23D-11 DEPred=-2.30D-11 R= 5.35D-01 Trust test= 5.35D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00258 0.00338 0.00465 0.00503 0.00613 Eigenvalues --- 0.00726 0.00946 0.01233 0.01481 0.01643 Eigenvalues --- 0.01713 0.01828 0.01921 0.02022 0.02101 Eigenvalues --- 0.02150 0.02154 0.02164 0.02195 0.02207 Eigenvalues --- 0.02213 0.02216 0.02241 0.02248 0.02265 Eigenvalues --- 0.02276 0.02286 0.02288 0.02334 0.02471 Eigenvalues --- 0.02515 0.02557 0.02714 0.03747 0.03895 Eigenvalues --- 0.04995 0.05268 0.05376 0.05616 0.05651 Eigenvalues --- 0.05710 0.06029 0.06530 0.06627 0.06917 Eigenvalues --- 0.07645 0.08427 0.08540 0.09317 0.12374 Eigenvalues --- 0.14538 0.15339 0.15483 0.15890 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16023 Eigenvalues --- 0.16030 0.16105 0.16214 0.16446 0.16874 Eigenvalues --- 0.17456 0.19410 0.21291 0.21917 0.22141 Eigenvalues --- 0.22822 0.22955 0.23283 0.23920 0.24123 Eigenvalues --- 0.24258 0.24729 0.24852 0.25007 0.25253 Eigenvalues --- 0.25512 0.25899 0.26155 0.26581 0.27271 Eigenvalues --- 0.28554 0.29011 0.29847 0.31211 0.32273 Eigenvalues --- 0.32702 0.33192 0.34161 0.34515 0.34525 Eigenvalues --- 0.34602 0.34667 0.34823 0.35054 0.35083 Eigenvalues --- 0.35490 0.35523 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35865 0.36059 0.36127 0.36374 Eigenvalues --- 0.36599 0.40512 0.41676 0.42146 0.42596 Eigenvalues --- 0.43063 0.43617 0.44330 0.46032 0.46512 Eigenvalues --- 0.46755 0.46931 0.47553 0.47833 0.48025 Eigenvalues --- 0.48285 0.49145 0.49666 0.50205 0.52401 Eigenvalues --- 0.52564 0.53614 0.55431 0.56465 0.61638 Eigenvalues --- 0.64334 0.65593 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-9.65705392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57570073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 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2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 0.00001 0.00001 -2.84333 D6 -0.75758 0.00000 0.00000 0.00001 0.00001 -0.75757 D7 1.35556 -0.00000 0.00000 0.00000 0.00000 1.35557 D8 3.03746 -0.00000 0.00000 -0.00002 -0.00002 3.03745 D9 0.00980 -0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02788 -0.00000 0.00000 -0.00001 -0.00001 -1.02790 D11 1.05852 -0.00000 0.00000 -0.00001 -0.00001 1.05851 D12 3.12160 0.00000 0.00000 -0.00001 -0.00001 3.12159 D13 1.97350 -0.00000 0.00000 -0.00004 -0.00004 1.97347 D14 -2.22328 -0.00000 0.00000 -0.00003 -0.00003 -2.22332 D15 -0.16020 -0.00000 0.00000 -0.00003 -0.00003 -0.16024 D16 -0.01597 0.00000 0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 -0.00000 0.00000 0.00000 0.00000 3.13219 D18 -3.02905 0.00000 0.00000 0.00002 0.00002 -3.02903 D19 0.11910 0.00000 0.00000 0.00002 0.00002 0.11912 D20 -0.00638 0.00000 0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13791 D22 0.00218 0.00000 0.00000 0.00000 0.00000 0.00219 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D25 3.13555 0.00000 0.00000 -0.00000 -0.00000 3.13555 D26 0.01435 -0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D30 -0.92145 0.00000 0.00000 -0.00000 -0.00000 -0.92145 D31 1.25031 -0.00000 0.00000 -0.00001 -0.00001 1.25030 D32 -2.98723 0.00000 0.00000 -0.00000 -0.00000 -2.98724 D33 -2.99227 -0.00000 0.00000 -0.00000 -0.00000 -2.99227 D34 -0.82051 -0.00000 0.00000 -0.00001 -0.00001 -0.82052 D35 1.22513 -0.00000 0.00000 -0.00001 -0.00001 1.22513 D36 1.17459 0.00000 0.00000 -0.00000 -0.00000 1.17458 D37 -2.93684 -0.00000 0.00000 -0.00000 -0.00000 -2.93685 D38 -0.89120 0.00000 0.00000 -0.00000 -0.00000 -0.89120 D39 1.23003 0.00000 0.00000 -0.00000 -0.00000 1.23003 D40 -0.85412 -0.00000 0.00000 -0.00000 -0.00000 -0.85412 D41 -2.96133 -0.00000 0.00000 -0.00000 -0.00000 -2.96133 D42 -2.99834 0.00000 0.00000 -0.00000 -0.00000 -2.99834 D43 1.20069 0.00000 0.00000 -0.00000 -0.00000 1.20069 D44 -0.90652 -0.00000 0.00000 -0.00000 -0.00000 -0.90652 D45 -0.88812 0.00000 0.00000 -0.00000 -0.00000 -0.88812 D46 -2.97227 0.00000 0.00000 -0.00000 -0.00000 -2.97227 D47 1.20371 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0.00000 -2.17094 D66 0.95991 -0.00000 0.00000 -0.00000 -0.00000 0.95991 D67 -0.10480 0.00000 0.00000 0.00000 0.00000 -0.10479 D68 3.02605 -0.00000 0.00000 0.00000 0.00000 3.02605 D69 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D70 3.13083 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13273 0.00000 0.00000 0.00001 0.00001 -3.13272 D74 0.01629 0.00000 0.00000 0.00000 0.00000 0.01629 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D81 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92627 0.00000 0.00000 0.00003 0.00003 -2.92624 D90 0.21695 0.00000 0.00000 0.00003 0.00003 0.21698 D91 0.22998 0.00000 0.00000 0.00003 0.00003 0.23001 D92 -2.90999 0.00000 0.00000 0.00003 0.00003 -2.90996 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.439655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700886 2.596255 2 9 0 -3.549672 -1.000751 1.766272 3 9 0 -6.991791 -0.957057 -1.399286 4 8 0 -0.814819 0.236771 -1.265386 5 7 0 -2.119575 2.019191 0.700772 6 7 0 1.555879 -1.052532 0.249821 7 7 0 -1.849167 2.725836 -0.421467 8 7 0 -3.659184 3.572153 0.623325 9 7 0 8.633500 0.989679 -1.670681 10 6 0 -1.514221 -0.222249 -0.134402 11 6 0 -0.878658 -1.580659 0.289021 12 6 0 -1.367554 0.817610 1.004275 13 6 0 -2.998772 -0.433038 -0.467699 14 6 0 -0.819000 -2.561791 -0.886257 15 6 0 0.489608 -1.408123 0.897903 16 6 0 -3.943028 -0.806594 0.487183 17 6 0 -3.470915 -0.247078 -1.766969 18 6 0 2.659175 -0.984099 1.074752 19 6 0 -5.286093 -0.988986 0.207896 20 6 0 -4.810047 -0.419432 -2.100329 21 6 0 -3.204255 2.529775 1.300456 22 6 0 2.417781 -1.300084 2.383191 23 6 0 -5.695328 -0.787485 -1.100852 24 6 0 3.954254 -0.573955 0.498319 25 6 0 -2.799534 3.644621 -0.422036 26 6 0 5.152427 -0.726673 1.207247 27 6 0 3.990772 -0.017012 -0.785928 28 6 0 6.357910 -0.324141 0.655482 29 6 0 5.190846 0.387022 -1.349286 30 6 0 6.380030 0.235814 -0.627376 31 6 0 7.626265 0.652445 -1.204469 32 1 0 -1.530051 -1.997428 1.061955 33 1 0 -0.313457 1.081789 1.108063 34 1 0 -1.735772 0.429444 1.952772 35 1 0 -0.160514 -2.178914 -1.666699 36 1 0 -1.815207 -2.714694 -1.308023 37 1 0 -0.436364 -3.526947 -0.546314 38 1 0 -1.012978 1.183518 -1.365887 39 1 0 -2.758176 0.034132 -2.532317 40 1 0 -5.982966 -1.275843 0.984916 41 1 0 -5.163926 -0.272637 -3.113424 42 1 0 -3.613690 2.120680 2.212654 43 1 0 3.102714 -1.306887 3.218042 44 1 0 -2.867068 4.390563 -1.200692 45 1 0 5.152893 -1.174247 2.194813 46 1 0 3.064527 0.097283 -1.336280 47 1 0 7.280877 -0.447183 1.210427 48 1 0 5.210537 0.819898 -2.342981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755592 4.676628 0.000000 4 O 4.599730 4.266360 6.292704 0.000000 5 N 5.073785 3.507210 6.083320 2.957227 0.000000 6 N 2.560109 5.326251 8.705821 3.094893 4.811216 7 N 5.960532 4.643853 6.400501 2.824450 1.353472 8 N 7.159366 4.714846 5.975866 4.773093 2.188169 9 N 9.347972 12.814216 15.748433 9.486932 11.059490 10 C 3.851019 2.891658 5.669537 1.406764 2.467392 11 C 2.834447 3.106908 6.372570 2.392343 3.829926 12 C 3.663077 2.940870 6.368562 2.407125 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855126 14 C 3.920840 4.114525 6.398571 2.824129 5.019517 15 C 1.745011 4.151602 7.839124 3.014470 4.311981 16 C 5.234336 1.352218 3.588364 3.734407 3.369816 17 C 6.251446 3.613587 3.610516 2.746004 3.612733 18 C 2.534318 6.247259 9.963068 4.362958 5.656506 19 C 6.542725 2.333202 2.343813 4.864702 4.395327 20 C 7.400215 4.108172 2.353828 4.133954 4.586032 21 C 5.943043 3.577836 5.813092 4.189370 1.340465 22 C 1.715536 6.006720 10.147159 5.111139 5.868196 23 C 7.497858 3.587439 1.341132 4.989543 4.889713 24 C 3.981576 7.622254 11.115915 5.148980 6.607329 25 C 7.097812 5.189498 6.301229 4.032837 2.089274 26 C 4.705541 8.724343 12.422927 6.530709 7.789628 27 C 4.968966 8.021207 11.039773 4.836114 6.610049 28 C 6.079533 9.992589 13.521729 7.446637 8.795511 29 C 6.287214 9.382391 12.256659 6.008130 7.765885 30 C 6.759385 10.288713 13.447095 7.223082 8.785653 31 C 8.190408 11.681606 14.707685 8.451532 10.023938 32 H 2.775224 2.359723 6.080352 3.304500 4.075687 33 H 3.334304 3.904266 7.419153 2.568790 2.075252 34 H 3.346367 2.317428 6.386267 3.352882 2.059637 35 H 4.388038 4.965858 6.944839 2.534700 5.202589 36 H 4.787518 3.923933 5.467599 3.116687 5.151463 37 H 3.827485 4.628433 7.092637 3.850436 5.928581 38 H 5.212852 4.584349 6.350541 0.972470 2.488772 39 H 6.458633 4.491694 4.493296 2.328693 3.847225 40 H 6.949125 2.570431 2.608404 5.836232 5.085644 41 H 8.353044 5.191088 2.597650 4.752838 5.391534 42 H 5.823257 3.153838 5.824959 4.845571 2.128019 43 H 2.452409 6.815834 11.105905 6.150697 6.683693 44 H 8.043802 6.191533 6.756465 4.633562 3.130130 45 H 4.439175 8.714836 12.667204 7.041131 8.082016 46 H 4.898316 7.387770 10.111634 3.882501 5.892218 47 H 6.780116 10.858922 14.518251 8.493394 9.731970 48 H 7.108273 9.845911 12.367090 6.148671 8.027034 6 7 8 9 10 6 N 0.000000 7 N 5.130402 0.000000 8 N 6.980265 2.254774 0.000000 9 N 7.612600 10.698649 12.768779 0.000000 10 C 3.203515 2.980905 4.424082 10.334659 0.000000 11 C 2.491470 4.471306 5.864687 10.046304 1.558366 12 C 3.551491 2.430230 3.603359 10.354037 1.549000 13 C 4.652253 3.361877 4.203336 11.780537 1.536038 14 C 3.034565 5.407057 6.926092 10.128081 2.553835 15 C 1.297455 4.929526 6.487759 8.869615 2.547015 16 C 5.509519 4.205705 4.390048 12.886118 2.574282 17 C 5.475843 3.643989 4.509487 12.167814 2.548439 18 C 1.379295 6.027224 7.802876 6.864821 4.411315 19 C 6.842395 5.099849 4.860392 14.184472 3.864204 20 C 6.815353 4.634447 4.967447 13.524022 3.842684 21 C 6.049432 2.199937 1.323639 12.301707 3.533931 22 C 2.314179 6.502383 7.985319 7.766084 4.791727 23 C 7.380689 5.253374 5.111273 14.449856 4.328415 24 C 2.458250 6.739015 8.670079 5.389328 5.516181 25 C 6.440828 1.321879 1.355371 11.803478 4.085027 26 C 3.736042 7.974637 9.821678 4.831791 6.818993 27 C 2.841441 6.462270 8.566792 4.832301 5.547212 28 C 4.873871 8.821467 10.748223 3.509340 7.912316 29 C 4.224032 7.476141 9.610374 3.509752 6.841424 30 C 5.069688 8.600133 10.652756 2.595174 7.922880 31 C 6.470819 9.731179 11.799444 1.160001 9.244383 32 H 3.327966 4.961008 5.978782 10.940196 2.140744 33 H 2.964173 2.720433 4.198901 9.368989 2.164732 34 H 3.991398 3.305039 3.917086 10.998413 2.197745 35 H 2.808521 5.334672 7.110533 9.347443 2.830017 36 H 4.068646 5.512395 6.830432 11.091861 2.771328 37 H 3.274995 6.411621 7.883643 10.194438 3.500353 38 H 3.769544 1.992457 4.082272 9.653239 1.934936 39 H 5.247114 3.539386 4.825711 11.464108 2.713513 40 H 7.577890 5.922807 5.388300 15.027504 4.725740 41 H 7.554828 5.217767 5.568658 13.929964 4.711417 42 H 6.375455 3.227746 2.152861 12.897795 3.925017 43 H 3.356744 7.350510 8.732746 7.730680 5.807875 44 H 7.161964 2.101102 2.150413 12.002082 4.923941 45 H 4.091004 8.431156 10.131662 5.633760 7.126145 46 H 2.472613 5.647173 7.818124 5.649925 4.744634 47 H 5.836507 9.802490 11.669819 3.492126 8.900163 48 H 4.856453 7.560703 9.749144 3.492491 7.154457 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532142 3.910929 3.075416 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166829 3.088444 1.393901 3.837525 4.492081 17 C 3.567258 3.638334 1.394848 3.628526 4.912770 18 C 3.672808 4.411991 5.890262 4.293293 2.217677 19 C 4.447712 4.387819 2.448947 4.860638 5.831853 20 C 4.744814 4.797874 2.438521 4.689577 6.168732 21 C 4.829810 2.528379 3.456423 6.032843 5.414214 22 C 3.915454 4.551351 6.182103 4.770529 2.436310 23 C 5.075547 5.073215 2.792477 5.193533 6.529444 24 C 4.941082 5.523955 7.021227 5.352803 3.585983 25 C 5.612390 3.475187 4.082780 6.531276 6.171784 26 C 6.160066 6.703444 8.326687 6.588502 4.722494 27 C 5.226075 5.710787 7.009143 5.442415 4.126576 28 C 7.353981 7.817163 9.424484 7.674117 5.972500 29 C 6.587465 6.981208 8.277653 6.710301 5.511265 30 C 7.538428 7.938880 9.403977 7.727848 6.302862 31 C 8.919136 9.262538 10.705724 9.041852 7.719960 32 H 1.093361 2.820314 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184323 2.624641 34 H 2.746493 1.088993 2.863167 4.224694 3.072738 35 H 2.167598 4.191683 3.541383 1.090545 2.755715 36 H 2.171108 4.245501 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726280 38 H 3.224505 2.424309 2.713554 3.780874 3.754879 39 H 3.755008 3.880096 2.130443 3.634382 4.939090 40 H 5.160537 5.068032 3.424299 5.641054 6.474511 41 H 5.625928 5.705831 3.422496 5.392483 7.024423 42 H 4.988053 2.864140 3.752851 6.272087 5.569388 43 H 4.950297 5.421951 7.181674 5.813768 3.495943 44 H 6.467496 4.458297 4.880753 7.254562 7.021121 45 H 6.338518 6.921062 8.607439 6.861616 4.845915 46 H 4.583209 5.063637 6.148112 4.728106 3.726665 47 H 8.289256 8.742857 10.415733 8.629928 6.866033 48 H 7.054672 7.380745 8.513477 7.064926 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796806 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512628 4.146217 6.839449 4.231952 4.779302 22 C 6.655695 7.280755 1.367527 8.011140 8.550965 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900715 7.769910 1.475711 9.254221 9.142747 25 C 4.684824 4.171920 7.311835 5.296236 4.834807 26 C 9.124263 9.134440 2.510006 10.489529 10.501683 27 C 8.073998 7.529419 2.484057 9.380440 8.907526 28 C 10.313603 10.123240 3.780473 11.671553 11.503340 29 C 9.392816 8.694978 3.763681 10.681033 10.061426 30 C 10.435246 9.928392 4.269682 11.759942 11.305607 31 C 11.782997 11.147778 5.704832 13.092672 12.514525 32 H 2.751528 3.851427 4.310060 3.981736 4.821669 33 H 4.138268 4.472274 3.620158 5.461274 5.724226 34 H 2.923648 4.159913 4.699424 4.202536 5.157459 35 H 4.563977 3.834162 4.110204 5.585839 4.990188 36 H 3.375090 3.006847 5.356553 4.162106 3.855522 37 H 4.556877 4.632066 4.321607 5.525391 5.585760 38 H 3.997449 2.872094 4.913246 5.045401 4.186476 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151577 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413890 4.632932 7.091073 4.060297 5.146383 43 H 7.573003 8.317820 2.212377 8.918191 9.575199 44 H 5.569295 4.710946 8.037661 6.064268 5.265032 45 H 9.262124 9.535482 2.740314 10.628009 10.875576 46 H 7.297112 6.558665 2.673345 8.561386 7.928410 47 H 11.252924 11.158223 4.654763 12.618532 12.536041 48 H 9.718181 8.765719 4.630847 10.952546 10.099847 21 22 23 24 25 21 C 0.000000 22 C 6.888209 0.000000 23 C 4.793322 8.844425 0.000000 24 C 7.843520 2.537864 9.783525 0.000000 25 C 2.091330 7.716203 5.337601 8.016052 0.000000 26 C 8.969240 3.031490 11.090753 1.400543 9.219352 27 C 7.912493 3.763495 9.721797 1.400290 7.723227 28 C 9.999791 4.411582 12.189337 2.421708 10.038471 29 C 9.060367 4.946474 10.952167 2.422041 8.678590 30 C 10.041778 5.207870 12.127884 2.794155 9.794208 31 C 11.273827 6.619062 13.399588 4.229327 10.874861 32 H 4.832743 4.221059 4.846775 5.693994 5.970472 33 H 3.238887 3.841735 6.110484 4.618077 3.884571 34 H 2.644494 4.519794 5.146223 5.958074 4.136263 35 H 6.343510 4.880734 5.735017 4.918792 6.513615 36 H 6.019807 5.791750 4.337326 6.413448 6.495750 37 H 6.910547 4.656938 5.955573 5.393417 7.551914 38 H 3.704522 5.656321 5.087189 5.589040 3.184284 39 H 4.595364 7.261741 3.369127 7.389942 4.182180 40 H 4.722661 8.516356 2.161401 9.973854 6.027000 41 H 5.583562 9.420759 2.144272 9.812068 5.308374 42 H 1.080324 6.936091 4.875444 8.214243 3.150689 43 H 7.627252 1.079887 9.814691 2.942652 8.520806 44 H 3.135597 8.553204 5.900949 8.606016 1.080414 45 H 9.184855 2.744477 11.344376 2.162215 9.659734 46 H 7.222675 4.025591 8.807571 2.146609 6.914236 47 H 10.899925 5.074693 13.184828 3.404348 11.001021 48 H 9.327756 5.884769 11.093441 3.405004 8.708060 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149489 8.073725 7.527958 8.391102 33 H 5.758147 4.829178 6.832906 6.067835 6.966361 34 H 7.024223 6.363420 8.231558 7.673554 8.518268 35 H 6.212561 4.762642 7.163976 5.943217 7.049100 36 H 7.669858 6.423353 8.738989 7.662057 8.736743 37 H 6.492388 5.654785 7.606868 6.901406 7.786409 38 H 6.948530 5.178334 7.790312 6.254768 7.490001 39 H 8.782984 6.971427 9.664028 8.044317 9.336823 40 H 11.151144 10.207645 12.381901 11.535497 12.558991 41 H 11.193814 9.449395 12.122706 10.524667 11.819554 42 H 9.271628 8.449206 10.384351 9.654680 10.559021 43 H 2.929380 4.299326 4.257793 5.300010 5.282798 44 H 9.813082 8.162642 10.524924 8.998911 10.153790 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280781 3.311164 0.000000 34 H 9.882593 2.593373 1.778221 0.000000 35 H 8.298444 3.058451 4.284260 4.731336 0.000000 36 H 10.024457 2.492505 4.744049 4.530419 1.775871 37 H 9.105299 2.474289 4.898215 4.856636 1.774414 38 H 8.657056 4.034873 2.572957 3.479160 3.481829 39 H 10.487235 4.307473 4.508503 4.617100 3.520613 40 H 13.918436 4.511659 6.141411 4.677970 6.461235 41 H 12.964909 5.797735 6.571336 6.157231 5.546263 42 H 11.839300 4.756519 3.631935 2.540550 6.742427 43 H 6.622696 5.156363 4.672045 5.294026 5.938837 44 H 11.139281 6.907504 4.774857 5.187931 7.120437 45 H 4.583611 6.828084 6.012628 7.077013 6.644766 46 H 4.597285 5.590126 4.284256 5.828471 3.961205 47 H 2.675855 8.947500 7.747396 9.089528 8.164009 48 H 2.675816 8.060176 6.518650 8.176622 6.188571 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980323 4.815875 0.000000 39 H 3.153432 4.692153 2.393190 0.000000 40 H 4.969716 6.178748 6.022915 4.948357 0.000000 41 H 4.520734 6.287322 4.733353 2.493878 4.298097 42 H 6.245843 7.042939 4.521938 5.253602 4.319395 43 H 6.830310 5.623533 6.644806 8.319555 9.356143 44 H 7.183495 8.308037 3.708109 4.556706 6.825969 45 H 7.949669 6.654981 7.500373 9.294673 11.201854 46 H 5.632035 5.100522 4.219815 5.944608 9.440899 47 H 9.706850 8.492756 8.836550 10.724848 13.291616 48 H 7.932562 7.349187 6.310235 8.009597 11.864296 41 42 43 44 45 41 H 0.000000 42 H 6.041382 0.000000 43 H 10.463960 7.607175 0.000000 44 H 5.538911 4.166622 9.360793 0.000000 45 H 11.637311 9.365353 2.295174 10.335198 0.000000 46 H 8.426299 7.828644 4.766026 7.323555 4.294959 47 H 13.175707 11.237881 4.714515 11.497742 2.454782 48 H 10.460243 10.015629 6.315940 8.905177 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833804 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8983549859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8562390644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3350 2936. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000003625 -0.000002053 2 9 0.000000448 -0.000002327 -0.000000189 3 9 -0.000000385 0.000002000 0.000000430 4 8 -0.000000305 0.000001698 0.000000668 5 7 0.000000018 -0.000000856 0.000003493 6 7 -0.000000238 -0.000000458 -0.000001494 7 7 -0.000000194 0.000000377 0.000003911 8 7 0.000000571 -0.000000616 0.000005959 9 7 -0.000000276 0.000001907 -0.000000583 10 6 0.000000071 0.000000167 0.000000034 11 6 -0.000000053 -0.000000485 -0.000001898 12 6 0.000000312 -0.000001466 0.000001590 13 6 -0.000000162 0.000000616 0.000000687 14 6 -0.000000301 0.000001265 -0.000003002 15 6 0.000000696 -0.000001036 -0.000002210 16 6 0.000000079 -0.000000460 -0.000000545 17 6 -0.000000470 0.000002399 0.000000509 18 6 0.000000001 -0.000001541 -0.000002021 19 6 -0.000000061 -0.000000139 -0.000000092 20 6 -0.000000463 0.000002891 0.000000626 21 6 0.000000381 -0.000001582 0.000004222 22 6 0.000000473 -0.000003273 -0.000002097 23 6 -0.000000175 0.000001551 0.000000687 24 6 0.000000078 -0.000000820 -0.000001591 25 6 -0.000000074 0.000000722 0.000005490 26 6 0.000000410 -0.000001669 -0.000001935 27 6 -0.000000123 0.000000822 -0.000000971 28 6 0.000000249 -0.000000899 -0.000002118 29 6 -0.000000053 0.000001567 -0.000000512 30 6 -0.000000143 0.000000558 -0.000000962 31 6 -0.000000558 0.000001340 -0.000000700 32 1 0.000000157 -0.000001451 -0.000002174 33 1 0.000000266 -0.000001435 0.000001605 34 1 0.000000498 -0.000002559 0.000001130 35 1 -0.000000461 0.000002189 -0.000002738 36 1 -0.000000390 0.000001745 -0.000003072 37 1 -0.000000193 0.000000705 -0.000004488 38 1 -0.000000232 0.000001767 0.000001924 39 1 -0.000000608 0.000003396 0.000000762 40 1 0.000000246 -0.000001157 -0.000000185 41 1 -0.000000695 0.000004231 0.000000947 42 1 0.000000668 -0.000002856 0.000003738 43 1 0.000000745 -0.000004415 -0.000002284 44 1 -0.000000152 0.000001635 0.000006662 45 1 0.000000474 -0.000003060 -0.000002583 46 1 -0.000000314 0.000001605 -0.000000469 47 1 0.000000212 -0.000001804 -0.000002138 48 1 -0.000000534 0.000002839 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006662 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001024 RMS 0.000000159 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 9.09D-12 DEPred=-2.44D-11 R=-3.73D-01 Trust test=-3.73D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00258 0.00338 0.00465 0.00503 0.00613 Eigenvalues --- 0.00726 0.00946 0.01233 0.01481 0.01643 Eigenvalues --- 0.01713 0.01828 0.01921 0.02022 0.02101 Eigenvalues --- 0.02150 0.02154 0.02164 0.02195 0.02207 Eigenvalues --- 0.02213 0.02216 0.02241 0.02248 0.02265 Eigenvalues --- 0.02276 0.02286 0.02288 0.02334 0.02471 Eigenvalues --- 0.02515 0.02557 0.02714 0.03747 0.03895 Eigenvalues --- 0.04995 0.05268 0.05376 0.05616 0.05651 Eigenvalues --- 0.05710 0.06029 0.06530 0.06627 0.06917 Eigenvalues --- 0.07645 0.08427 0.08540 0.09317 0.12374 Eigenvalues --- 0.14538 0.15339 0.15483 0.15890 0.15981 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16023 Eigenvalues --- 0.16030 0.16105 0.16214 0.16446 0.16874 Eigenvalues --- 0.17456 0.19410 0.21291 0.21917 0.22141 Eigenvalues --- 0.22822 0.22955 0.23283 0.23920 0.24123 Eigenvalues --- 0.24258 0.24729 0.24852 0.25007 0.25253 Eigenvalues --- 0.25512 0.25899 0.26155 0.26581 0.27271 Eigenvalues --- 0.28554 0.29011 0.29847 0.31211 0.32273 Eigenvalues --- 0.32702 0.33192 0.34161 0.34515 0.34525 Eigenvalues --- 0.34602 0.34667 0.34823 0.35054 0.35083 Eigenvalues --- 0.35490 0.35523 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35865 0.36059 0.36127 0.36374 Eigenvalues --- 0.36599 0.40512 0.41676 0.42146 0.42596 Eigenvalues --- 0.43063 0.43617 0.44330 0.46032 0.46512 Eigenvalues --- 0.46755 0.46931 0.47553 0.47833 0.48025 Eigenvalues --- 0.48285 0.49145 0.49666 0.50205 0.52401 Eigenvalues --- 0.52564 0.53614 0.55431 0.56465 0.61638 Eigenvalues --- 0.64334 0.65593 1.29392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-4.66842367D-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: 0.27061 0.72939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 -0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 -0.00000 0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A15 1.94513 0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 0.00000 1.96074 A17 1.85602 0.00000 -0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 0.00000 -0.00000 1.87427 A21 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 -0.00000 0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 -0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 -0.00000 0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 0.00000 2.20541 A48 2.04651 0.00000 -0.00000 0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 -0.00000 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2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A74 2.09789 0.00000 -0.00000 0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 -0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 -0.00000 0.00000 -0.00000 2.09734 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 -0.00000 -0.00000 0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 -0.00000 0.00000 3.12250 D5 -2.84333 0.00000 -0.00000 -0.00000 -0.00001 -2.84334 D6 -0.75757 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.910767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700900 2.596246 2 9 0 -3.549672 -1.000739 1.766273 3 9 0 -6.991793 -0.957064 -1.399283 4 8 0 -0.814823 0.236771 -1.265393 5 7 0 -2.119572 2.019191 0.700773 6 7 0 1.555877 -1.052533 0.249817 7 7 0 -1.849176 2.725832 -0.421471 8 7 0 -3.659165 3.572169 0.623351 9 7 0 8.633500 0.989687 -1.670671 10 6 0 -1.514222 -0.222249 -0.134407 11 6 0 -0.878660 -1.580660 0.289012 12 6 0 -1.367550 0.817609 1.004270 13 6 0 -2.998775 -0.433038 -0.467700 14 6 0 -0.819002 -2.561789 -0.886268 15 6 0 0.489606 -1.408127 0.897896 16 6 0 -3.943029 -0.806588 0.487183 17 6 0 -3.470918 -0.247086 -1.766972 18 6 0 2.659173 -0.984104 1.074749 19 6 0 -5.286095 -0.988982 0.207899 20 6 0 -4.810050 -0.419442 -2.100330 21 6 0 -3.204235 2.529787 1.300476 22 6 0 2.417778 -1.300096 2.383186 23 6 0 -5.695330 -0.787489 -1.100850 24 6 0 3.954252 -0.573957 0.498319 25 6 0 -2.799533 3.644628 -0.422025 26 6 0 5.152422 -0.726651 1.207258 27 6 0 3.990776 -0.017035 -0.785937 28 6 0 6.357905 -0.324117 0.655496 29 6 0 5.190850 0.387001 -1.349293 30 6 0 6.380029 0.235817 -0.627371 31 6 0 7.626265 0.652451 -1.204461 32 1 0 -1.530054 -1.997432 1.061945 33 1 0 -0.313453 1.081787 1.108053 34 1 0 -1.735764 0.429442 1.952769 35 1 0 -0.160517 -2.178909 -1.666711 36 1 0 -1.815208 -2.714692 -1.308033 37 1 0 -0.436364 -3.526945 -0.546329 38 1 0 -1.012985 1.183517 -1.365894 39 1 0 -2.758179 0.034120 -2.532323 40 1 0 -5.982967 -1.275834 0.984921 41 1 0 -5.163929 -0.272655 -3.113425 42 1 0 -3.613660 2.120697 2.212680 43 1 0 3.102710 -1.306905 3.218038 44 1 0 -2.867074 4.390569 -1.200680 45 1 0 5.152885 -1.174207 2.194832 46 1 0 3.064534 0.097242 -1.336298 47 1 0 7.280869 -0.447140 1.210451 48 1 0 5.210543 0.819861 -2.342994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599735 4.266360 6.292704 0.000000 5 N 5.073788 3.507201 6.083327 2.957228 0.000000 6 N 2.560109 5.326251 8.705821 3.094897 4.811213 7 N 5.960540 4.643840 6.400496 2.824449 1.353472 8 N 7.159365 4.714844 5.975903 4.773103 2.188169 9 N 9.347973 12.814214 15.748438 9.486936 11.059484 10 C 3.851021 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106914 6.372567 2.392343 3.829927 12 C 3.663080 2.940866 6.368566 2.407124 1.449637 13 C 5.014885 2.369897 4.133600 2.419628 2.855128 14 C 3.920839 4.114536 6.398568 2.824126 5.019518 15 C 1.745011 4.151603 7.839122 3.014473 4.311981 16 C 5.234334 1.352219 3.588365 3.734407 3.369814 17 C 6.251444 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247258 9.963067 4.362963 5.656504 19 C 6.542722 2.333202 2.343813 4.864702 4.395327 20 C 7.400211 4.108172 2.353828 4.133954 4.586042 21 C 5.943040 3.577836 5.813125 4.189379 1.340465 22 C 1.715535 6.006717 10.147156 5.111145 5.868196 23 C 7.497854 3.587439 1.341132 4.989543 4.889719 24 C 3.981576 7.622252 11.115916 5.148985 6.607325 25 C 7.097817 5.189489 6.301241 4.032844 2.089274 26 C 4.705541 8.724337 12.422927 6.530712 7.789613 27 C 4.968967 8.021210 11.039777 4.836122 6.610058 28 C 6.079533 9.992583 13.521730 7.446639 8.795496 29 C 6.287215 9.382393 12.256663 6.008137 7.765892 30 C 6.759386 10.288710 13.447098 7.223086 8.785648 31 C 8.190408 11.681603 14.707689 8.451536 10.023933 32 H 2.775223 2.359731 6.080346 3.304500 4.075689 33 H 3.334313 3.904265 7.419156 2.568788 2.075252 34 H 3.346365 2.317426 6.386274 3.352882 2.059637 35 H 4.388039 4.965866 6.944836 2.534695 5.202587 36 H 4.787516 3.923947 5.467597 3.116685 5.151465 37 H 3.827481 4.628448 7.092635 3.850434 5.928581 38 H 5.212860 4.584346 6.350539 0.972470 2.488774 39 H 6.458631 4.491694 4.493296 2.328693 3.847237 40 H 6.949121 2.570430 2.608405 5.836231 5.085642 41 H 8.353039 5.191087 2.597650 4.752837 5.391547 42 H 5.823249 3.153845 5.825004 4.845581 2.128019 43 H 2.452409 6.815830 11.105901 6.150704 6.683694 44 H 8.043809 6.191523 6.756473 4.633568 3.130130 45 H 4.439174 8.714829 12.667202 7.041133 8.081994 46 H 4.898318 7.387776 10.111639 3.882513 5.892241 47 H 6.780116 10.858914 14.518251 8.493395 9.731950 48 H 7.108275 9.845915 12.367096 6.148680 8.027048 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980262 2.254773 0.000000 9 N 7.612600 10.698654 12.768766 0.000000 10 C 3.203515 2.980902 4.424092 10.334659 0.000000 11 C 2.491470 4.471304 5.864695 10.046304 1.558366 12 C 3.551486 2.430230 3.603360 10.354030 1.549000 13 C 4.652253 3.361870 4.203355 11.780539 1.536038 14 C 3.034567 5.407053 6.926104 10.128083 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509519 4.205694 4.390061 12.886118 2.574283 17 C 5.475843 3.643989 4.509522 12.167819 2.548439 18 C 1.379295 6.027230 7.802870 6.864821 4.411316 19 C 6.842396 5.099839 4.860412 14.184473 3.864204 20 C 6.815352 4.634446 4.967488 13.524027 3.842684 21 C 6.049427 2.199937 1.323639 12.301691 3.533940 22 C 2.314179 6.502391 7.985313 7.766085 4.791728 23 C 7.380688 5.253369 5.111307 14.449860 4.328415 24 C 2.458250 6.739021 8.670071 5.389328 5.516181 25 C 6.440830 1.321879 1.355371 11.803478 4.085031 26 C 3.736044 7.974633 9.821653 4.831790 6.818991 27 C 2.841439 6.462290 8.566801 4.832301 5.547216 28 C 4.873873 8.821464 10.748199 3.509340 7.912314 29 C 4.224031 7.476158 9.610379 3.509752 6.841427 30 C 5.069689 8.600139 10.652745 2.595174 7.922881 31 C 6.470819 9.731185 11.799431 1.160001 9.244383 32 H 3.327966 4.961007 5.978791 10.940196 2.140744 33 H 2.964166 2.720437 4.198897 9.368979 2.164732 34 H 3.991390 3.305040 3.917085 10.998402 2.197746 35 H 2.808525 5.334667 7.110543 9.347447 2.830016 36 H 4.068647 5.512391 6.830451 11.091864 2.771329 37 H 3.274994 6.411618 7.883655 10.194437 3.500353 38 H 3.769549 1.992457 4.082282 9.653246 1.934936 39 H 5.247114 3.539392 4.825749 11.464115 2.713513 40 H 7.577890 5.922795 5.388313 15.027504 4.725740 41 H 7.554827 5.217770 5.568706 13.929972 4.711417 42 H 6.375447 3.227746 2.152861 12.897772 3.925029 43 H 3.356744 7.350522 8.732738 7.730682 5.807877 44 H 7.161968 2.101102 2.150413 12.002087 4.923944 45 H 4.091009 8.431145 10.131627 5.633759 7.126142 46 H 2.472608 5.647206 7.818150 5.649925 4.744642 47 H 5.836509 9.802481 11.669785 3.492126 8.900160 48 H 4.856451 7.560728 9.749161 3.492491 7.154462 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166831 3.088443 1.393901 3.837531 4.492081 17 C 3.567253 3.638339 1.394849 3.628519 4.912768 18 C 3.672808 4.411987 5.890262 4.293294 2.217677 19 C 4.447712 4.387820 2.448947 4.860642 5.831852 20 C 4.744809 4.797879 2.438521 4.689570 6.168729 21 C 4.829817 2.528380 3.456442 6.032854 5.414213 22 C 3.915454 4.551351 6.182102 4.770529 2.436309 23 C 5.075545 5.073219 2.792477 5.193531 6.529442 24 C 4.941083 5.523950 7.021228 5.352804 3.585983 25 C 5.612393 3.475188 4.082786 6.531281 6.171787 26 C 6.160069 6.703430 8.326686 6.588512 4.722496 27 C 5.226073 5.710791 7.009147 5.442407 4.126575 28 C 7.353984 7.817150 9.424483 7.674125 5.972501 29 C 6.587464 6.981210 8.277657 6.710296 5.511264 30 C 7.538429 7.938874 9.403979 7.727850 6.302862 31 C 8.919136 9.262531 10.705726 9.041853 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624641 34 H 2.746493 1.088993 2.863169 4.224695 3.072733 35 H 2.167598 4.191680 3.541383 1.090545 2.755716 36 H 2.171108 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780871 3.754883 39 H 3.755002 3.880102 2.130443 3.634370 4.939088 40 H 5.160539 5.068032 3.424298 5.641061 6.474510 41 H 5.625922 5.705837 3.422496 5.392472 7.024419 42 H 4.988062 2.864141 3.752877 6.272102 5.569384 43 H 4.950297 5.421951 7.181673 5.813767 3.495943 44 H 6.467499 4.458298 4.880756 7.254566 7.021125 45 H 6.338524 6.921043 8.607436 6.861632 4.845919 46 H 4.583205 5.063651 6.148119 4.728089 3.726663 47 H 8.289259 8.742840 10.415731 8.629940 6.866035 48 H 7.054669 7.380752 8.513482 7.064915 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512643 4.146248 6.839440 4.231973 4.779338 22 C 6.655692 7.280754 1.367527 8.011137 8.550963 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900715 7.769913 1.475711 9.254221 9.142749 25 C 4.684822 4.171938 7.311837 5.296237 4.834826 26 C 9.124261 9.134441 2.510007 10.489527 10.501684 27 C 8.074001 7.529424 2.484058 9.380443 8.907530 28 C 10.313600 10.123243 3.780473 11.671552 11.503342 29 C 9.392819 8.694984 3.763681 10.681036 10.061432 30 C 10.435247 9.928396 4.269683 11.759943 11.305611 31 C 11.782997 11.147782 5.704832 13.092673 12.514530 32 H 2.751529 3.851420 4.310060 3.981735 4.821661 33 H 4.138268 4.472276 3.620154 5.461276 5.724229 34 H 2.923650 4.159918 4.699415 4.202540 5.157466 35 H 4.563981 3.834155 4.110208 5.585842 4.990181 36 H 3.375098 3.006839 5.356554 4.162112 3.855514 37 H 4.556884 4.632058 4.321606 5.525396 5.585752 38 H 3.997446 2.872093 4.913254 5.045398 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413915 4.632968 7.091057 4.060331 5.146427 43 H 7.573000 8.317820 2.212377 8.918187 9.575197 44 H 5.569291 4.710961 8.037666 6.064266 5.265048 45 H 9.262120 9.535482 2.740315 10.628006 10.875577 46 H 7.297118 6.558672 2.673345 8.561392 7.928416 47 H 11.252920 11.158225 4.654763 12.618529 12.536042 48 H 9.718185 8.765726 4.630847 10.952551 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888200 0.000000 23 C 4.793354 8.844422 0.000000 24 C 7.843509 2.537865 9.783526 0.000000 25 C 2.091330 7.716206 5.337612 8.016053 0.000000 26 C 8.969214 3.031489 11.090753 1.400543 9.219340 27 C 7.912497 3.763497 9.721801 1.400290 7.723244 28 C 9.999765 4.411582 12.189337 2.421708 10.038459 29 C 9.060367 4.946476 10.952172 2.422041 8.678604 30 C 10.041764 5.207871 12.127887 2.794155 9.794209 31 C 11.273812 6.619063 13.399592 4.229328 10.874860 32 H 4.832752 4.221058 4.846769 5.693994 5.970476 33 H 3.238882 3.841738 6.110487 4.618070 3.884571 34 H 2.644493 4.519786 5.146229 5.958063 4.136263 35 H 6.343519 4.880736 5.735015 4.918796 6.513618 36 H 6.019824 5.791749 4.337324 6.413450 6.495757 37 H 6.910557 4.656935 5.955572 5.393416 7.551918 38 H 3.704530 5.656330 5.087187 5.589048 3.184290 39 H 4.595396 7.261742 3.369127 7.389945 4.182204 40 H 4.722677 8.516352 2.161401 9.973853 6.026997 41 H 5.583601 9.420757 2.144272 9.812070 5.308399 42 H 1.080324 6.936074 4.875488 8.214224 3.150689 43 H 7.627241 1.079887 9.814688 2.942653 8.520810 44 H 3.135597 8.553211 5.900956 8.606021 1.080414 45 H 9.184819 2.744474 11.344375 2.162216 9.659713 46 H 7.222695 4.025595 8.807577 2.146609 6.914269 47 H 10.899890 5.074692 13.184828 3.404348 11.001002 48 H 9.327766 5.884772 11.093448 3.405004 8.708086 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527956 8.391102 33 H 5.758131 4.829181 6.832890 6.067835 6.966352 34 H 7.024204 6.363420 8.231540 7.673551 8.518257 35 H 6.212574 4.762635 7.163988 5.943213 7.049104 36 H 7.669868 6.423347 8.738998 7.662053 8.736746 37 H 6.492399 5.654772 7.606877 6.901395 7.786408 38 H 6.948532 5.178349 7.790315 6.254781 7.490008 39 H 8.782986 6.971433 9.664032 8.044324 9.336829 40 H 11.151140 10.207647 12.381898 11.535500 12.558991 41 H 11.193816 9.449400 12.122709 10.524674 11.819559 42 H 9.271593 8.449203 10.384317 9.654674 10.559000 43 H 2.929377 4.299331 4.257792 5.300015 5.282800 44 H 9.813074 8.162664 10.524917 8.998932 10.153796 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280771 3.311168 0.000000 34 H 9.882581 2.593376 1.778220 0.000000 35 H 8.298448 3.058451 4.284255 4.731334 0.000000 36 H 10.024460 2.492503 4.744049 4.530422 1.775871 37 H 9.105298 2.474290 4.898213 4.856637 1.774414 38 H 8.657063 4.034873 2.572957 3.479161 3.481824 39 H 10.487241 4.307465 4.508507 4.617105 3.520600 40 H 13.918436 4.511660 6.141411 4.677972 6.461239 41 H 12.964915 5.797726 6.571340 6.157238 5.546253 42 H 11.839278 4.756531 3.631928 2.540549 6.742438 43 H 6.622698 5.156361 4.672050 5.294019 5.938839 44 H 11.139286 6.907507 4.774858 5.187931 7.120440 45 H 4.583610 6.828089 6.012607 7.076988 6.644786 46 H 4.597284 5.590122 4.284271 5.828480 3.961186 47 H 2.675855 8.947503 7.747375 9.089505 8.164025 48 H 2.675816 8.060173 6.518655 8.176625 6.188560 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153418 4.692140 2.393193 0.000000 40 H 4.969725 6.178757 6.022911 4.948357 0.000000 41 H 4.520721 6.287309 4.733354 2.493877 4.298097 42 H 6.245866 7.042953 4.521947 5.253637 4.319425 43 H 6.830308 5.623529 6.644816 8.319556 9.356137 44 H 7.183501 8.308041 3.708115 4.556729 6.825962 45 H 7.949685 6.655001 7.500373 9.294675 11.201848 46 H 5.632021 5.100497 4.219838 5.944615 9.440904 47 H 9.706862 8.492770 8.836550 10.724852 13.291611 48 H 7.932553 7.349169 6.310252 8.009605 11.864301 41 42 43 44 45 41 H 0.000000 42 H 6.041429 0.000000 43 H 10.463958 7.607156 0.000000 44 H 5.538934 4.166622 9.360801 0.000000 45 H 11.637313 9.365309 2.295163 10.335181 0.000000 46 H 8.426305 7.828658 4.766033 7.323593 4.294959 47 H 13.175710 11.237837 4.714511 11.497726 2.454781 48 H 10.460250 10.015633 6.315946 8.905209 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976909347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555750684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3568. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3568. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003441 -0.000002363 2 9 0.000000398 -0.000002316 -0.000000392 3 9 -0.000000360 0.000002030 0.000000473 4 8 -0.000000315 0.000001687 0.000000638 5 7 0.000000221 -0.000000772 0.000003258 6 7 0.000000010 -0.000000445 -0.000001684 7 7 0.000000069 0.000000617 0.000004399 8 7 0.000000017 -0.000000786 0.000005692 9 7 -0.000000387 0.000001913 -0.000000580 10 6 -0.000000045 0.000000158 0.000000172 11 6 0.000000056 -0.000000395 -0.000001785 12 6 0.000000229 -0.000001251 0.000001551 13 6 -0.000000133 0.000000645 0.000000234 14 6 -0.000000280 0.000001167 -0.000003081 15 6 0.000000114 -0.000001331 -0.000001824 16 6 0.000000140 -0.000000561 -0.000000102 17 6 -0.000000365 0.000002436 0.000000683 18 6 0.000000305 -0.000001573 -0.000001757 19 6 0.000000061 -0.000000194 0.000000081 20 6 -0.000000497 0.000002932 0.000000662 21 6 0.000000492 -0.000001854 0.000004178 22 6 0.000000494 -0.000003219 -0.000002155 23 6 -0.000000297 0.000001585 0.000000381 24 6 0.000000142 -0.000000796 -0.000001562 25 6 0.000000149 0.000000590 0.000005546 26 6 0.000000270 -0.000001835 -0.000002054 27 6 -0.000000184 0.000000957 -0.000000819 28 6 0.000000164 -0.000001184 -0.000001772 29 6 -0.000000365 0.000001692 -0.000000594 30 6 -0.000000199 0.000000580 -0.000001012 31 6 -0.000000105 0.000001415 -0.000000847 32 1 0.000000210 -0.000001387 -0.000002199 33 1 0.000000260 -0.000001509 0.000001620 34 1 0.000000493 -0.000002578 0.000001085 35 1 -0.000000446 0.000002181 -0.000002742 36 1 -0.000000371 0.000001756 -0.000003065 37 1 -0.000000218 0.000000700 -0.000004470 38 1 -0.000000251 0.000001813 0.000001912 39 1 -0.000000596 0.000003435 0.000000804 40 1 0.000000199 -0.000001195 -0.000000183 41 1 -0.000000732 0.000004276 0.000000959 42 1 0.000000551 -0.000002883 0.000003761 43 1 0.000000715 -0.000004383 -0.000002348 44 1 -0.000000149 0.000001679 0.000006625 45 1 0.000000498 -0.000003158 -0.000002694 46 1 -0.000000310 0.000001729 -0.000000435 47 1 0.000000296 -0.000001921 -0.000002208 48 1 -0.000000517 0.000002993 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000112 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 169 DE= -1.55D-11 DEPred=-6.91D-11 R= 2.24D-01 Trust test= 2.24D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.80560225D-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: 0.53233 0.46767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 -0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.011791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700879 2.596253 2 9 0 -3.549673 -1.000755 1.766268 3 9 0 -6.991789 -0.957085 -1.399294 4 8 0 -0.814824 0.236779 -1.265387 5 7 0 -2.119582 2.019195 0.700775 6 7 0 1.555879 -1.052526 0.249819 7 7 0 -1.849183 2.725837 -0.421467 8 7 0 -3.659176 3.572173 0.623350 9 7 0 8.633510 0.989656 -1.670682 10 6 0 -1.514224 -0.222244 -0.134404 11 6 0 -0.878658 -1.580653 0.289017 12 6 0 -1.367560 0.817613 1.004274 13 6 0 -2.998775 -0.433038 -0.467701 14 6 0 -0.818999 -2.561783 -0.886262 15 6 0 0.489608 -1.408116 0.897900 16 6 0 -3.943029 -0.806599 0.487179 17 6 0 -3.470917 -0.247082 -1.766972 18 6 0 2.659174 -0.984093 1.074751 19 6 0 -5.286093 -0.989000 0.207891 20 6 0 -4.810048 -0.419445 -2.100334 21 6 0 -3.204248 2.529790 1.300475 22 6 0 2.417779 -1.300076 2.383190 23 6 0 -5.695327 -0.787503 -1.100857 24 6 0 3.954255 -0.573953 0.498319 25 6 0 -2.799540 3.644633 -0.422023 26 6 0 5.152427 -0.726666 1.207251 27 6 0 3.990778 -0.017020 -0.785933 28 6 0 6.357911 -0.324140 0.655485 29 6 0 5.190853 0.387008 -1.349291 30 6 0 6.380035 0.235804 -0.627376 31 6 0 7.626272 0.652429 -1.204470 32 1 0 -1.530051 -1.997426 1.061950 33 1 0 -0.313463 1.081794 1.108062 34 1 0 -1.735776 0.429446 1.952772 35 1 0 -0.160517 -2.178901 -1.666706 36 1 0 -1.815205 -2.714692 -1.308025 37 1 0 -0.436355 -3.526937 -0.546323 38 1 0 -1.012987 1.183525 -1.365887 39 1 0 -2.758179 0.034131 -2.532320 40 1 0 -5.982965 -1.275861 0.984911 41 1 0 -5.163925 -0.272654 -3.113429 42 1 0 -3.613675 2.120699 2.212677 43 1 0 3.102711 -1.306880 3.218042 44 1 0 -2.867078 4.390575 -1.200677 45 1 0 5.152890 -1.174232 2.194821 46 1 0 3.064534 0.097272 -1.336288 47 1 0 7.280876 -0.447179 1.210434 48 1 0 5.210546 0.819876 -2.342988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599730 4.266360 6.292705 0.000000 5 N 5.073783 3.507212 6.083332 2.957228 0.000000 6 N 2.560109 5.326252 8.705820 3.094897 4.811221 7 N 5.960533 4.643850 6.400504 2.824448 1.353472 8 N 7.159361 4.714862 5.975917 4.773104 2.188169 9 N 9.347973 12.814223 15.748441 9.486943 11.059509 10 C 3.851018 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106908 6.372566 2.392343 3.829927 12 C 3.663075 2.940870 6.368567 2.407124 1.449637 13 C 5.014884 2.369896 4.133600 2.419628 2.855130 14 C 3.920842 4.114525 6.398562 2.824129 5.019518 15 C 1.745011 4.151602 7.839121 3.014471 4.311983 16 C 5.234334 1.352219 3.588365 3.734407 3.369821 17 C 6.251444 3.613587 3.610516 2.746004 3.612740 18 C 2.534319 6.247260 9.963067 4.362962 5.656511 19 C 6.542722 2.333202 2.343813 4.864703 4.395334 20 C 7.400212 4.108172 2.353828 4.133954 4.586042 21 C 5.943038 3.577853 5.813133 4.189379 1.340465 22 C 1.715535 6.006719 10.147157 5.111141 5.868197 23 C 7.497854 3.587439 1.341132 4.989543 4.889723 24 C 3.981576 7.622257 11.115916 5.148986 6.607338 25 C 7.097810 5.189504 6.301255 4.032844 2.089274 26 C 4.705541 8.724344 12.422928 6.530715 7.789633 27 C 4.968967 8.021214 11.039778 4.836124 6.610066 28 C 6.079533 9.992591 13.521731 7.446644 8.795520 29 C 6.287215 9.382398 12.256665 6.008141 7.765904 30 C 6.759385 10.288718 13.447100 7.223091 8.785668 31 C 8.190408 11.681612 14.707691 8.451543 10.023956 32 H 2.775223 2.359723 6.080347 3.304500 4.075689 33 H 3.334303 3.904267 7.419157 2.568788 2.075252 34 H 3.346364 2.317429 6.386273 3.352883 2.059638 35 H 4.388043 4.965856 6.944826 2.534696 5.202587 36 H 4.787517 3.923931 5.467589 3.116691 5.151466 37 H 3.827485 4.628436 7.092630 3.850435 5.928582 38 H 5.212852 4.584349 6.350543 0.972470 2.488773 39 H 6.458632 4.491694 4.493296 2.328694 3.847231 40 H 6.949121 2.570430 2.608405 5.836232 5.085651 41 H 8.353040 5.191087 2.597650 4.752838 5.391544 42 H 5.823249 3.153863 5.825010 4.845581 2.128019 43 H 2.452409 6.815833 11.105903 6.150699 6.683694 44 H 8.043801 6.191538 6.756490 4.633568 3.130130 45 H 4.439174 8.714835 12.667203 7.041136 8.082017 46 H 4.898318 7.387778 10.111640 3.882513 5.892239 47 H 6.780116 10.858923 14.518252 8.493400 9.731977 48 H 7.108274 9.845920 12.367099 6.148684 8.027057 6 7 8 9 10 6 N 0.000000 7 N 5.130409 0.000000 8 N 6.980269 2.254773 0.000000 9 N 7.612601 10.698677 12.768793 0.000000 10 C 3.203518 2.980903 4.424094 10.334668 0.000000 11 C 2.491471 4.471304 5.864697 10.046305 1.558366 12 C 3.551495 2.430230 3.603360 10.354051 1.549000 13 C 4.652255 3.361874 4.203361 11.780546 1.536038 14 C 3.034564 5.407055 6.926107 10.128077 2.553835 15 C 1.297454 4.929527 6.487762 8.869615 2.547015 16 C 5.509520 4.205703 4.390075 12.886125 2.574282 17 C 5.475844 3.643989 4.509522 12.167824 2.548439 18 C 1.379295 6.027233 7.802876 6.864821 4.411318 19 C 6.842395 5.099849 4.860429 14.184479 3.864204 20 C 6.815353 4.634448 4.967492 13.524030 3.842684 21 C 6.049436 2.199937 1.323639 12.301719 3.533942 22 C 2.314179 6.502388 7.985313 7.766084 4.791727 23 C 7.380688 5.253376 5.111319 14.449864 4.328415 24 C 2.458250 6.739029 8.670082 5.389328 5.516186 25 C 6.440834 1.321879 1.355371 11.803502 4.085033 26 C 3.736043 7.974649 9.821674 4.831790 6.818997 27 C 2.841441 6.462294 8.566806 4.832301 5.547221 28 C 4.873871 8.821484 10.748224 3.509339 7.912321 29 C 4.224032 7.476168 9.610390 3.509752 6.841433 30 C 5.069689 8.600156 10.652766 2.595174 7.922888 31 C 6.470819 9.731205 11.799456 1.160001 9.244391 32 H 3.327965 4.961006 5.978794 10.940196 2.140744 33 H 2.964177 2.720436 4.198895 9.369004 2.164732 34 H 3.991401 3.305040 3.917086 10.998425 2.197746 35 H 2.808524 5.334667 7.110543 9.347442 2.830015 36 H 4.068646 5.512394 6.830454 11.091860 2.771330 37 H 3.274988 6.411618 7.883658 10.194422 3.500353 38 H 3.769550 1.992455 4.082281 9.653257 1.934936 39 H 5.247115 3.539386 4.825743 11.464118 2.713513 40 H 7.577889 5.922807 5.388335 15.027510 4.725740 41 H 7.554827 5.217770 5.568706 13.929973 4.711417 42 H 6.375457 3.227746 2.152861 12.897801 3.925030 43 H 3.356744 7.350516 8.732737 7.730681 5.807876 44 H 7.161971 2.101102 2.150413 12.002111 4.923946 45 H 4.091006 8.431163 10.131652 5.633758 7.126147 46 H 2.472612 5.647200 7.818145 5.649925 4.744644 47 H 5.836508 9.802505 11.669816 3.492126 8.900168 48 H 4.856453 7.560734 9.749168 3.492492 7.154467 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166828 3.088445 1.393901 3.837523 4.492080 17 C 3.567255 3.638337 1.394849 3.628521 4.912769 18 C 3.672808 4.411995 5.890264 4.293293 2.217677 19 C 4.447709 4.387822 2.448947 4.860633 5.831851 20 C 4.744811 4.797877 2.438521 4.689569 6.168730 21 C 4.829819 2.528380 3.456446 6.032856 5.414216 22 C 3.915454 4.551352 6.182102 4.770529 2.436309 23 C 5.075543 5.073219 2.792477 5.193525 6.529442 24 C 4.941083 5.523963 7.021231 5.352801 3.585983 25 C 5.612395 3.475188 4.082791 6.531283 6.171787 26 C 6.160067 6.703449 8.326690 6.588503 4.722494 27 C 5.226076 5.710800 7.009151 5.442410 4.126577 28 C 7.353982 7.817171 9.424488 7.674116 5.972500 29 C 6.587466 6.981223 8.277662 6.710297 5.511265 30 C 7.538429 7.938892 9.403984 7.727845 6.302862 31 C 8.919136 9.262551 10.705732 9.041847 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184322 2.624642 34 H 2.746494 1.088993 2.863168 4.224695 3.072738 35 H 2.167598 4.191681 3.541378 1.090545 2.755718 36 H 2.171107 4.245503 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726277 38 H 3.224505 2.424310 2.713553 3.780873 3.754881 39 H 3.755006 3.880099 2.130443 3.634377 4.939090 40 H 5.160534 5.068034 3.424298 5.641049 6.474508 41 H 5.625924 5.705835 3.422496 5.392474 7.024420 42 H 4.988065 2.864141 3.752879 6.272103 5.569390 43 H 4.950297 5.421952 7.181673 5.813768 3.495943 44 H 6.467501 4.458298 4.880763 7.254569 7.021124 45 H 6.338520 6.921063 8.607440 6.861619 4.845916 46 H 4.583210 5.063653 6.148121 4.728099 3.726666 47 H 8.289257 8.742863 10.415737 8.629928 6.866033 48 H 7.054673 7.380762 8.513487 7.064919 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796808 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512654 4.146246 6.839448 4.231986 4.779338 22 C 6.655694 7.280754 1.367527 8.011138 8.550963 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769914 1.475711 9.254223 9.142750 25 C 4.684835 4.171939 7.311840 5.296253 4.834831 26 C 9.124265 9.134444 2.510007 10.489530 10.501685 27 C 8.074004 7.529426 2.484058 9.380446 8.907532 28 C 10.313606 10.123246 3.780473 11.671556 11.503344 29 C 9.392823 8.694987 3.763681 10.681040 10.061434 30 C 10.435252 9.928399 4.269682 11.759947 11.305614 31 C 11.783003 11.147786 5.704832 13.092678 12.514533 32 H 2.751526 3.851424 4.310059 3.981733 4.821664 33 H 4.138269 4.472275 3.620162 5.461277 5.724229 34 H 2.923651 4.159915 4.699426 4.202541 5.157463 35 H 4.563971 3.834152 4.110209 5.585831 4.990175 36 H 3.375087 3.006844 5.356553 4.162100 3.855515 37 H 4.556877 4.632062 4.321601 5.525388 5.585753 38 H 3.997449 2.872095 4.913253 5.045402 4.186478 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413926 4.632966 7.091068 4.060342 5.146426 43 H 7.573001 8.317820 2.212377 8.918189 9.575198 44 H 5.569304 4.710963 8.037667 6.064283 5.265055 45 H 9.262124 9.535483 2.740315 10.628008 10.875577 46 H 7.297120 6.558673 2.673346 8.561393 7.928417 47 H 11.252926 11.158228 4.654763 12.618533 12.536044 48 H 9.718190 8.765729 4.630847 10.952555 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888202 0.000000 23 C 4.793361 8.844423 0.000000 24 C 7.843522 2.537864 9.783528 0.000000 25 C 2.091330 7.716203 5.337624 8.016062 0.000000 26 C 8.969237 3.031490 11.090754 1.400543 9.219358 27 C 7.912505 3.763496 9.721803 1.400290 7.723247 28 C 9.999791 4.411582 12.189340 2.421708 10.038481 29 C 9.060380 4.946474 10.952174 2.422041 8.678613 30 C 10.041785 5.207870 12.127890 2.794155 9.794226 31 C 11.273837 6.619062 13.399595 4.229327 10.874882 32 H 4.832754 4.221058 4.846770 5.693994 5.970478 33 H 3.238881 3.841737 6.110488 4.618085 3.884569 34 H 2.644494 4.519793 5.146228 5.958079 4.136263 35 H 6.343519 4.880738 5.735006 4.918795 6.513618 36 H 6.019825 5.791749 4.337317 6.413448 6.495762 37 H 6.910559 4.656934 5.955568 5.393408 7.551920 38 H 3.704530 5.656325 5.087191 5.589051 3.184290 39 H 4.595390 7.261742 3.369127 7.389947 4.182198 40 H 4.722693 8.516353 2.161401 9.973855 6.027015 41 H 5.583599 9.420757 2.144272 9.812070 5.308401 42 H 1.080324 6.936080 4.875493 8.214240 3.150689 43 H 7.627243 1.079887 9.814689 2.942653 8.520805 44 H 3.135597 8.553206 5.900971 8.606028 1.080414 45 H 9.184845 2.744476 11.344376 2.162216 9.659734 46 H 7.222693 4.025592 8.807578 2.146609 6.914262 47 H 10.899921 5.074693 13.184830 3.404348 11.001029 48 H 9.327775 5.884770 11.093451 3.405004 8.708090 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073725 7.527958 8.391102 33 H 5.758152 4.829193 6.832914 6.067851 6.966374 34 H 7.024225 6.363431 8.231563 7.673566 8.518277 35 H 6.212567 4.762640 7.163981 5.943215 7.049101 36 H 7.669860 6.423352 8.738990 7.662056 8.736742 37 H 6.492382 5.654771 7.606859 6.901391 7.786396 38 H 6.948539 5.178351 7.790323 6.254786 7.490016 39 H 8.782988 6.971434 9.664034 8.044326 9.336832 40 H 11.151143 10.207649 12.381903 11.535503 12.558995 41 H 11.193816 9.449401 12.122709 10.524675 11.819560 42 H 9.271618 8.449213 10.384345 9.654689 10.559023 43 H 2.929380 4.299328 4.257793 5.300012 5.282799 44 H 9.813089 8.162665 10.524937 8.998938 10.153811 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280794 3.311164 0.000000 34 H 9.882603 2.593374 1.778220 0.000000 35 H 8.298444 3.058451 4.284258 4.731336 0.000000 36 H 10.024456 2.492502 4.744050 4.530420 1.775871 37 H 9.105285 2.474291 4.898213 4.856638 1.774414 38 H 8.657073 4.034873 2.572957 3.479161 3.481825 39 H 10.487244 4.307471 4.508505 4.617102 3.520603 40 H 13.918441 4.511656 6.141413 4.677973 6.461227 41 H 12.964916 5.797730 6.571339 6.157235 5.546249 42 H 11.839304 4.756534 3.631927 2.540549 6.742438 43 H 6.622697 5.156361 4.672048 5.294025 5.938842 44 H 11.139306 6.907509 4.774857 5.187931 7.120440 45 H 4.583610 6.828084 6.012629 7.077011 6.644776 46 H 4.597285 5.590127 4.284274 5.828485 3.961199 47 H 2.675854 8.947499 7.747402 9.089530 8.164015 48 H 2.675816 8.060177 6.518668 8.176637 6.188566 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980326 4.815874 0.000000 39 H 3.153431 4.692148 2.393192 0.000000 40 H 4.969709 6.178745 6.022916 4.948357 0.000000 41 H 4.520725 6.287313 4.733355 2.493877 4.298097 42 H 6.245866 7.042956 4.521946 5.253631 4.319440 43 H 6.830309 5.623530 6.644810 8.319556 9.356139 44 H 7.183507 8.308043 3.708115 4.556724 6.825983 45 H 7.949672 6.654979 7.500379 9.294676 11.201851 46 H 5.632033 5.100506 4.219834 5.944617 9.440906 47 H 9.706851 8.492748 8.836560 10.724854 13.291616 48 H 7.932560 7.349169 6.310256 8.009608 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041426 0.000000 43 H 10.463959 7.607161 0.000000 44 H 5.538938 4.166622 9.360794 0.000000 45 H 11.637312 9.365337 2.295171 10.335200 0.000000 46 H 8.426306 7.828658 4.766028 7.323583 4.294959 47 H 13.175710 11.237871 4.714514 11.497752 2.454781 48 H 10.460252 10.015643 6.315942 8.905211 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970048536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548890134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3339 2794. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000003530 -0.000002374 2 9 0.000000387 -0.000002243 -0.000000402 3 9 -0.000000337 0.000002058 0.000000502 4 8 -0.000000283 0.000001649 0.000000626 5 7 0.000000247 -0.000001019 0.000003265 6 7 0.000000102 -0.000000379 -0.000001606 7 7 0.000000009 0.000000611 0.000004092 8 7 0.000000320 -0.000000797 0.000005686 9 7 -0.000000335 0.000002027 -0.000000585 10 6 -0.000000019 0.000000188 0.000000191 11 6 0.000000042 -0.000000379 -0.000001733 12 6 0.000000292 -0.000001333 0.000001511 13 6 -0.000000082 0.000000710 0.000000112 14 6 -0.000000262 0.000001159 -0.000003128 15 6 0.000000095 -0.000001239 -0.000001846 16 6 0.000000045 -0.000000590 0.000000102 17 6 -0.000000375 0.000002384 0.000000615 18 6 0.000000200 -0.000001527 -0.000001834 19 6 0.000000052 -0.000000110 0.000000084 20 6 -0.000000527 0.000002864 0.000000702 21 6 0.000000355 -0.000001566 0.000004278 22 6 0.000000594 -0.000003301 -0.000002181 23 6 -0.000000279 0.000001616 0.000000311 24 6 0.000000115 -0.000000819 -0.000001557 25 6 -0.000000063 0.000000585 0.000005688 26 6 0.000000281 -0.000001789 -0.000002054 27 6 -0.000000188 0.000000877 -0.000000857 28 6 0.000000118 -0.000000994 -0.000001761 29 6 -0.000000250 0.000001540 -0.000000571 30 6 -0.000000068 0.000000677 -0.000001110 31 6 -0.000000355 0.000001244 -0.000000739 32 1 0.000000195 -0.000001391 -0.000002178 33 1 0.000000329 -0.000001508 0.000001650 34 1 0.000000454 -0.000002587 0.000001080 35 1 -0.000000432 0.000002186 -0.000002745 36 1 -0.000000369 0.000001764 -0.000003067 37 1 -0.000000228 0.000000705 -0.000004468 38 1 -0.000000304 0.000001825 0.000001937 39 1 -0.000000570 0.000003372 0.000000801 40 1 0.000000184 -0.000001145 -0.000000180 41 1 -0.000000724 0.000004242 0.000000961 42 1 0.000000578 -0.000002879 0.000003816 43 1 0.000000727 -0.000004408 -0.000002357 44 1 -0.000000143 0.000001620 0.000006612 45 1 0.000000468 -0.000003062 -0.000002620 46 1 -0.000000295 0.000001587 -0.000000490 47 1 0.000000266 -0.000001790 -0.000002148 48 1 -0.000000516 0.000002898 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006612 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000090 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 3.64D-11 DEPred=-3.01D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.06349012D-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= 2.58319267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 0.00000 0.00000 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2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 -0.00001 -0.00001 -2.84334 D6 -0.75757 -0.00000 0.00000 -0.00001 -0.00001 -0.75758 D7 1.35557 -0.00000 0.00000 -0.00001 -0.00001 1.35556 D8 3.03746 -0.00000 0.00000 -0.00001 -0.00001 3.03745 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 -0.00000 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3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D30 -0.92145 0.00000 0.00000 0.00001 0.00001 -0.92144 D31 1.25030 0.00000 0.00000 0.00001 0.00001 1.25031 D32 -2.98724 -0.00000 0.00000 0.00001 0.00001 -2.98723 D33 -2.99227 0.00000 0.00000 0.00001 0.00001 -2.99226 D34 -0.82052 0.00000 0.00000 0.00001 0.00001 -0.82051 D35 1.22513 -0.00000 0.00000 0.00001 0.00001 1.22514 D36 1.17458 0.00000 0.00000 0.00001 0.00001 1.17459 D37 -2.93685 0.00000 0.00000 0.00001 0.00001 -2.93684 D38 -0.89120 0.00000 0.00000 0.00001 0.00001 -0.89120 D39 1.23003 0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 -0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 -0.00000 0.00000 0.00000 0.00000 1.20069 D44 -0.90652 -0.00000 0.00000 0.00000 0.00000 -0.90651 D45 -0.88812 0.00000 0.00000 0.00001 0.00001 -0.88811 D46 -2.97227 0.00000 0.00000 0.00001 0.00001 -2.97227 D47 1.20371 0.00000 0.00000 0.00000 0.00000 1.20371 D48 -3.07179 0.00000 0.00000 0.00001 0.00001 -3.07178 D49 0.06330 0.00000 0.00000 0.00001 0.00001 0.06331 D50 1.14850 0.00000 0.00000 0.00001 0.00001 1.14852 D51 -1.99960 -0.00000 0.00000 0.00001 0.00001 -1.99958 D52 -0.97020 0.00000 0.00000 0.00001 0.00001 -0.97019 D53 2.16489 0.00000 0.00000 0.00001 0.00001 2.16490 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98384 -0.00000 0.00000 0.00000 0.00000 -0.98383 D56 -3.07149 -0.00000 0.00000 0.00000 0.00000 -3.07148 D57 -1.07261 0.00000 0.00000 0.00000 0.00000 -1.07260 D58 3.10818 0.00000 0.00000 0.00000 0.00000 3.10819 D59 1.02053 0.00000 0.00000 0.00000 0.00000 1.02054 D60 -3.12418 -0.00000 0.00000 0.00000 0.00000 -3.12418 D61 1.05661 0.00000 0.00000 0.00000 0.00000 1.05661 D62 -1.03104 0.00000 0.00000 0.00000 0.00000 -1.03104 D63 1.92994 -0.00000 0.00000 0.00001 0.00001 1.92995 D64 -1.22240 0.00000 0.00000 0.00001 0.00001 -1.22239 D65 -2.17094 -0.00000 0.00000 0.00001 0.00001 -2.17093 D66 0.95990 0.00000 0.00000 0.00001 0.00001 0.95991 D67 -0.10480 -0.00000 0.00000 0.00001 0.00001 -0.10479 D68 3.02605 0.00000 0.00000 0.00001 0.00001 3.02606 D69 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D70 3.13083 -0.00000 0.00000 -0.00001 -0.00001 3.13082 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13273 0.00000 0.00000 0.00000 0.00000 -3.13272 D74 0.01629 0.00000 0.00000 0.00000 0.00000 0.01629 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00001 -0.00001 0.00410 D89 -2.92624 -0.00000 0.00000 -0.00006 -0.00006 -2.92630 D90 0.21697 -0.00000 0.00000 -0.00005 -0.00005 0.21692 D91 0.23000 -0.00000 0.00000 -0.00005 -0.00005 0.22995 D92 -2.90997 -0.00000 0.00000 -0.00005 -0.00005 -2.91002 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00001 0.00001 -3.13067 D102 0.02399 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00930 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.720535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700927 2.596238 2 9 0 -3.549672 -1.000725 1.766276 3 9 0 -6.991799 -0.957030 -1.399273 4 8 0 -0.814821 0.236762 -1.265398 5 7 0 -2.119558 2.019185 0.700774 6 7 0 1.555875 -1.052544 0.249814 7 7 0 -1.849164 2.725827 -0.421469 8 7 0 -3.659151 3.572164 0.623358 9 7 0 8.633487 0.989729 -1.670659 10 6 0 -1.514219 -0.222256 -0.134411 11 6 0 -0.878662 -1.580671 0.289006 12 6 0 -1.367539 0.817600 1.004267 13 6 0 -2.998774 -0.433037 -0.467700 14 6 0 -0.819007 -2.561796 -0.886278 15 6 0 0.489604 -1.408144 0.897890 16 6 0 -3.943030 -0.806575 0.487186 17 6 0 -3.470918 -0.247088 -1.766972 18 6 0 2.659170 -0.984118 1.074746 19 6 0 -5.286098 -0.988958 0.207906 20 6 0 -4.810052 -0.419434 -2.100327 21 6 0 -3.204220 2.529780 1.300480 22 6 0 2.417775 -1.300118 2.383181 23 6 0 -5.695334 -0.787467 -1.100843 24 6 0 3.954249 -0.573963 0.498318 25 6 0 -2.799521 3.644623 -0.422021 26 6 0 5.152414 -0.726617 1.207272 27 6 0 3.990774 -0.017070 -0.785951 28 6 0 6.357895 -0.324072 0.655513 29 6 0 5.190846 0.386976 -1.349304 30 6 0 6.380021 0.235832 -0.627366 31 6 0 7.626253 0.652480 -1.204453 32 1 0 -1.530058 -1.997443 1.061937 33 1 0 -0.313440 1.081774 1.108046 34 1 0 -1.735750 0.429433 1.952767 35 1 0 -0.160520 -2.178917 -1.666718 36 1 0 -1.815214 -2.714695 -1.308044 37 1 0 -0.436373 -3.526955 -0.546341 38 1 0 -1.012981 1.183508 -1.365898 39 1 0 -2.758178 0.034108 -2.532326 40 1 0 -5.982971 -1.275799 0.984931 41 1 0 -5.163932 -0.272648 -3.113422 42 1 0 -3.613644 2.120688 2.212684 43 1 0 3.102707 -1.306933 3.218033 44 1 0 -2.867063 4.390565 -1.200674 45 1 0 5.152876 -1.174148 2.194858 46 1 0 3.064536 0.097177 -1.336324 47 1 0 7.280855 -0.447063 1.210480 48 1 0 5.210541 0.819813 -2.343015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599739 4.266360 6.292704 0.000000 5 N 5.073791 3.507189 6.083320 2.957229 0.000000 6 N 2.560109 5.326251 8.705822 3.094895 4.811205 7 N 5.960546 4.643829 6.400487 2.824451 1.353472 8 N 7.159367 4.714824 5.975883 4.773103 2.188169 9 N 9.347973 12.814202 15.748431 9.486924 11.059451 10 C 3.851023 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106921 6.372571 2.392343 3.829927 12 C 3.663082 2.940862 6.368565 2.407124 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855126 14 C 3.920838 4.114549 6.398578 2.824124 5.019517 15 C 1.745011 4.151606 7.839123 3.014474 4.311979 16 C 5.234336 1.352219 3.588365 3.734406 3.369805 17 C 6.251443 3.613587 3.610516 2.746004 3.612746 18 C 2.534319 6.247256 9.963067 4.362962 5.656494 19 C 6.542723 2.333202 2.343813 4.864702 4.395317 20 C 7.400210 4.108172 2.353828 4.133953 4.586043 21 C 5.943041 3.577817 5.813111 4.189378 1.340465 22 C 1.715535 6.006716 10.147155 5.111145 5.868191 23 C 7.497855 3.587439 1.341132 4.989542 4.889713 24 C 3.981577 7.622248 11.115914 5.148980 6.607309 25 C 7.097821 5.189473 6.301224 4.032844 2.089274 26 C 4.705541 8.724329 12.422926 6.530704 7.789580 27 C 4.968968 8.021207 11.039774 4.836119 6.610057 28 C 6.079534 9.992574 13.521727 7.446629 8.795460 29 C 6.287216 9.382388 12.256659 6.008131 7.765883 30 C 6.759387 10.288702 13.447094 7.223077 8.785622 31 C 8.190409 11.681593 14.707683 8.451525 10.023902 32 H 2.775224 2.359742 6.080348 3.304500 4.075690 33 H 3.334320 3.904263 7.419154 2.568786 2.075252 34 H 3.346363 2.317422 6.386275 3.352882 2.059637 35 H 4.388037 4.965877 6.944847 2.534693 5.202587 36 H 4.787515 3.923962 5.467609 3.116681 5.151465 37 H 3.827479 4.628462 7.092645 3.850432 5.928581 38 H 5.212865 4.584342 6.350534 0.972470 2.488776 39 H 6.458630 4.491694 4.493296 2.328693 3.847246 40 H 6.949123 2.570430 2.608405 5.836231 5.085629 41 H 8.353038 5.191087 2.597651 4.752836 5.391549 42 H 5.823247 3.153822 5.824991 4.845579 2.128019 43 H 2.452408 6.815828 11.105900 6.150705 6.683690 44 H 8.043814 6.191507 6.756453 4.633569 3.130130 45 H 4.439174 8.714821 12.667204 7.041125 8.081953 46 H 4.898320 7.387777 10.111636 3.882515 5.892259 47 H 6.780115 10.858902 14.518248 8.493383 9.731904 48 H 7.108276 9.845911 12.367091 6.148675 8.027048 6 7 8 9 10 6 N 0.000000 7 N 5.130399 0.000000 8 N 6.980255 2.254773 0.000000 9 N 7.612600 10.698620 12.768728 0.000000 10 C 3.203511 2.980903 4.424089 10.334646 0.000000 11 C 2.491470 4.471305 5.864692 10.046304 1.558366 12 C 3.551477 2.430230 3.603360 10.354003 1.549000 13 C 4.652251 3.361869 4.203349 11.780529 1.536038 14 C 3.034569 5.407054 6.926101 10.128091 2.553835 15 C 1.297454 4.929529 6.487758 8.869615 2.547014 16 C 5.509519 4.205686 4.390044 12.886108 2.574283 17 C 5.475840 3.643993 4.509522 12.167810 2.548439 18 C 1.379295 6.027224 7.802861 6.864822 4.411312 19 C 6.842396 5.099829 4.860389 14.184465 3.864205 20 C 6.815352 4.634446 4.967482 13.524019 3.842684 21 C 6.049418 2.199937 1.323639 12.301656 3.533938 22 C 2.314179 6.502389 7.985308 7.766086 4.791726 23 C 7.380689 5.253362 5.111291 14.449852 4.328415 24 C 2.458250 6.739007 8.670055 5.389329 5.516175 25 C 6.440824 1.321879 1.355371 11.803441 4.085030 26 C 3.736048 7.974601 9.821616 4.831790 6.818981 27 C 2.841435 6.462291 8.566802 4.832301 5.547212 28 C 4.873875 8.821427 10.748157 3.509340 7.912302 29 C 4.224028 7.476151 9.610372 3.509752 6.841420 30 C 5.069689 8.600113 10.652717 2.595174 7.922871 31 C 6.470819 9.731154 11.799398 1.160001 9.244371 32 H 3.327966 4.961008 5.978788 10.940197 2.140744 33 H 2.964155 2.720436 4.198898 9.368947 2.164732 34 H 3.991378 3.305040 3.917085 10.998373 2.197746 35 H 2.808527 5.334667 7.110541 9.347454 2.830016 36 H 4.068649 5.512390 6.830447 11.091871 2.771329 37 H 3.275000 6.411618 7.883652 10.194454 3.500353 38 H 3.769546 1.992459 4.082282 9.653226 1.934935 39 H 5.247110 3.539403 4.825757 11.464105 2.713513 40 H 7.577891 5.922781 5.388285 15.027495 4.725740 41 H 7.554826 5.217772 5.568704 13.929965 4.711417 42 H 6.375436 3.227746 2.152861 12.897737 3.925025 43 H 3.356744 7.350521 8.732734 7.730685 5.807875 44 H 7.161964 2.101102 2.150413 12.002050 4.923944 45 H 4.091015 8.431105 10.131580 5.633758 7.126132 46 H 2.472600 5.647229 7.818174 5.649924 4.744642 47 H 5.836513 9.802435 11.669731 3.492126 8.900146 48 H 4.856446 7.560731 9.749166 3.492491 7.154456 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910929 3.075419 0.000000 15 C 1.507534 2.900729 3.870975 2.495322 0.000000 16 C 3.166836 3.088441 1.393901 3.837541 4.492083 17 C 3.567251 3.638341 1.394849 3.628516 4.912766 18 C 3.672808 4.411977 5.890260 4.293297 2.217677 19 C 4.447717 4.387817 2.448947 4.860654 5.831854 20 C 4.744809 4.797880 2.438521 4.689571 6.168728 21 C 4.829815 2.528380 3.456437 6.032852 5.414209 22 C 3.915454 4.551345 6.182100 4.770530 2.436309 23 C 5.075547 5.073218 2.792477 5.193539 6.529443 24 C 4.941083 5.523934 7.021223 5.352809 3.585983 25 C 5.612393 3.475187 4.082781 6.531279 6.171787 26 C 6.160073 6.703403 8.326679 6.588529 4.722499 27 C 5.226068 5.710786 7.009143 5.442398 4.126572 28 C 7.353987 7.817120 9.424475 7.674142 5.972503 29 C 6.587459 6.981199 8.277652 6.710290 5.511262 30 C 7.538428 7.938852 9.403971 7.727857 6.302862 31 C 8.919135 9.262506 10.705716 9.041860 7.719960 32 H 1.093361 2.820319 2.635200 2.149332 2.110265 33 H 2.842344 1.091642 3.462463 4.184320 2.624640 34 H 2.746492 1.088993 2.863171 4.224695 3.072727 35 H 2.167598 4.191678 3.541387 1.090545 2.755716 36 H 2.171107 4.245503 2.704247 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780869 3.754885 39 H 3.754997 3.880106 2.130443 3.634360 4.939085 40 H 5.160545 5.068028 3.424298 5.641076 6.474513 41 H 5.625920 5.705839 3.422496 5.392471 7.024418 42 H 4.988058 2.864140 3.752871 6.272098 5.569379 43 H 4.950296 5.421946 7.181671 5.813768 3.495943 44 H 6.467499 4.458298 4.880751 7.254564 7.021126 45 H 6.338532 6.921010 8.607430 6.861659 4.845925 46 H 4.583195 5.063661 6.148118 4.728064 3.726657 47 H 8.289264 8.742803 10.415721 8.629963 6.866038 48 H 7.054662 7.380748 8.513477 7.064900 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796804 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512627 4.146249 6.839429 4.231955 4.779335 22 C 6.655691 7.280752 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900711 7.769909 1.475711 9.254218 9.142746 25 C 4.684808 4.171939 7.311830 5.296219 4.834822 26 C 9.124255 9.134437 2.510007 10.489523 10.501682 27 C 8.073998 7.529419 2.484058 9.380441 8.907526 28 C 10.313593 10.123236 3.780474 11.671546 11.503338 29 C 9.392814 8.694978 3.763681 10.681032 10.061426 30 C 10.435239 9.928389 4.269683 11.759937 11.305606 31 C 11.782988 11.147774 5.704833 13.092665 12.514523 32 H 2.751534 3.851416 4.310061 3.981739 4.821658 33 H 4.138267 4.472278 3.620142 5.461273 5.724229 34 H 2.923650 4.159922 4.699401 4.202540 5.157469 35 H 4.563990 3.834155 4.110210 5.585854 4.990185 36 H 3.375111 3.006834 5.356556 4.162128 3.855514 37 H 4.556894 4.632054 4.321612 5.525409 5.585752 38 H 3.997442 2.872093 4.913252 5.045393 4.186473 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413899 4.632968 7.091045 4.060312 5.146424 43 H 7.572997 8.317818 2.212378 8.918185 9.575196 44 H 5.569277 4.710961 8.037661 6.064247 5.265042 45 H 9.262114 9.535479 2.740316 10.628003 10.875576 46 H 7.297118 6.558668 2.673345 8.561391 7.928412 47 H 11.252910 11.158218 4.654763 12.618522 12.536038 48 H 9.718181 8.765719 4.630847 10.952546 10.099848 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793342 8.844421 0.000000 24 C 7.843492 2.537865 9.783524 0.000000 25 C 2.091330 7.716204 5.337598 8.016039 0.000000 26 C 8.969178 3.031487 11.090750 1.400543 9.219306 27 C 7.912496 3.763501 9.721798 1.400290 7.723247 28 C 9.999725 4.411581 12.189333 2.421708 10.038420 29 C 9.060359 4.946479 10.952167 2.422041 8.678599 30 C 10.041736 5.207872 12.127882 2.794155 9.794182 31 C 11.273780 6.619064 13.399585 4.229328 10.874828 32 H 4.832750 4.221059 4.846770 5.693995 5.970475 33 H 3.238883 3.841734 6.110486 4.618051 3.884571 34 H 2.644493 4.519776 5.146231 5.958045 4.136263 35 H 6.343516 4.880736 5.735025 4.918799 6.513617 36 H 6.019822 5.791750 4.337334 6.413453 6.495754 37 H 6.910555 4.656938 5.955580 5.393425 7.551917 38 H 3.704531 5.656332 5.087183 5.589041 3.184292 39 H 4.595403 7.261740 3.369127 7.389941 4.182214 40 H 4.722654 8.516351 2.161401 9.973851 6.026974 41 H 5.583601 9.420755 2.144272 9.812068 5.308398 42 H 1.080324 6.936065 4.875476 8.214206 3.150689 43 H 7.627235 1.079887 9.814686 2.942655 8.520809 44 H 3.135597 8.553210 5.900941 8.606009 1.080414 45 H 9.184773 2.744469 11.344374 2.162216 9.659670 46 H 7.222714 4.025599 8.807574 2.146609 6.914295 47 H 10.899840 5.074689 13.184824 3.404349 11.000951 48 H 9.327768 5.884775 11.093442 3.405004 8.708092 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803790 6.149484 8.073732 7.527953 8.391103 33 H 5.758098 4.829176 6.832854 6.067823 6.966326 34 H 7.024174 6.363412 8.231508 7.673539 8.518233 35 H 6.212590 4.762623 7.164003 5.943205 7.049110 36 H 7.669884 6.423337 8.739013 7.662045 8.736751 37 H 6.492427 5.654763 7.606904 6.901391 7.786422 38 H 6.948517 5.178348 7.790296 6.254775 7.489993 39 H 8.782982 6.971427 9.664026 8.044317 9.336822 40 H 11.151136 10.207645 12.381893 11.535496 12.558985 41 H 11.193815 9.449396 12.122706 10.524668 11.819555 42 H 9.271557 8.449201 10.384277 9.654665 10.558972 43 H 2.929373 4.299337 4.257790 5.300021 5.282803 44 H 9.813040 8.162669 10.524879 8.998928 10.153770 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280741 3.311173 0.000000 34 H 9.882555 2.593379 1.778220 0.000000 35 H 8.298454 3.058451 4.284251 4.731333 0.000000 36 H 10.024465 2.492503 4.744048 4.530425 1.775870 37 H 9.105314 2.474290 4.898213 4.856638 1.774414 38 H 8.657045 4.034873 2.572957 3.479162 3.481822 39 H 10.487233 4.307459 4.508509 4.617110 3.520593 40 H 13.918429 4.511667 6.141408 4.677971 6.461254 41 H 12.964909 5.797722 6.571341 6.157242 5.546254 42 H 11.839246 4.756527 3.631929 2.540548 6.742435 43 H 6.622700 5.156362 4.672048 5.294009 5.938839 44 H 11.139254 6.907506 4.774858 5.187931 7.120439 45 H 4.583610 6.828099 6.012567 7.076952 6.644811 46 H 4.597284 5.590114 4.284284 5.828486 3.961155 47 H 2.675855 8.947510 7.747332 9.089466 8.164047 48 H 2.675816 8.060167 6.518651 8.176619 6.188543 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980316 4.815871 0.000000 39 H 3.153405 4.692129 2.393196 0.000000 40 H 4.969744 6.178774 6.022905 4.948357 0.000000 41 H 4.520718 6.287307 4.733352 2.493877 4.298097 42 H 6.245863 7.042950 4.521947 5.253642 4.319400 43 H 6.830309 5.623531 6.644819 8.319555 9.356135 44 H 7.183497 8.308039 3.708117 4.556739 6.825938 45 H 7.949710 6.655042 7.500355 9.294672 11.201846 46 H 5.631996 5.100467 4.219850 5.944610 9.440904 47 H 9.706884 8.492807 8.836527 10.724845 13.291605 48 H 7.932537 7.349154 6.310250 8.009598 11.864296 41 42 43 44 45 41 H 0.000000 42 H 6.041429 0.000000 43 H 10.463957 7.607147 0.000000 44 H 5.538932 4.166622 9.360802 0.000000 45 H 11.637313 9.365262 2.295150 10.335138 0.000000 46 H 8.426300 7.828674 4.766041 7.323622 4.294959 47 H 13.175708 11.237787 4.714506 11.497675 2.454780 48 H 10.460243 10.015633 6.315953 8.905217 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627141 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8985863464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8564704471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1630 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003414 -0.000002342 2 9 0.000000395 -0.000002282 -0.000000376 3 9 -0.000000344 0.000002004 0.000000468 4 8 -0.000000324 0.000001710 0.000000610 5 7 0.000000243 -0.000000737 0.000003301 6 7 0.000000118 -0.000000378 -0.000001632 7 7 -0.000000074 0.000000397 0.000004097 8 7 0.000000152 -0.000000738 0.000005721 9 7 -0.000000372 0.000001887 -0.000000579 10 6 -0.000000022 0.000000142 0.000000186 11 6 0.000000034 -0.000000333 -0.000001782 12 6 0.000000177 -0.000001317 0.000001492 13 6 -0.000000155 0.000000659 0.000000239 14 6 -0.000000266 0.000001110 -0.000003117 15 6 0.000000141 -0.000001416 -0.000001784 16 6 0.000000156 -0.000000584 -0.000000068 17 6 -0.000000429 0.000002462 0.000000636 18 6 0.000000267 -0.000001506 -0.000001771 19 6 0.000000024 -0.000000190 0.000000029 20 6 -0.000000456 0.000002914 0.000000674 21 6 0.000000451 -0.000001749 0.000004194 22 6 0.000000514 -0.000003273 -0.000002227 23 6 -0.000000279 0.000001580 0.000000419 24 6 0.000000095 -0.000000799 -0.000001551 25 6 0.000000142 0.000000639 0.000005750 26 6 0.000000245 -0.000001751 -0.000002069 27 6 -0.000000162 0.000000912 -0.000000843 28 6 0.000000121 -0.000001176 -0.000001738 29 6 -0.000000384 0.000001628 -0.000000576 30 6 -0.000000142 0.000000611 -0.000001083 31 6 -0.000000152 0.000001426 -0.000000826 32 1 0.000000236 -0.000001376 -0.000002179 33 1 0.000000272 -0.000001506 0.000001598 34 1 0.000000496 -0.000002576 0.000001103 35 1 -0.000000456 0.000002181 -0.000002719 36 1 -0.000000388 0.000001750 -0.000003068 37 1 -0.000000222 0.000000695 -0.000004465 38 1 -0.000000253 0.000001832 0.000001908 39 1 -0.000000566 0.000003444 0.000000818 40 1 0.000000209 -0.000001200 -0.000000181 41 1 -0.000000732 0.000004247 0.000000958 42 1 0.000000591 -0.000002822 0.000003795 43 1 0.000000717 -0.000004401 -0.000002341 44 1 -0.000000144 0.000001655 0.000006625 45 1 0.000000503 -0.000003119 -0.000002657 46 1 -0.000000290 0.000001691 -0.000000447 47 1 0.000000298 -0.000001885 -0.000002186 48 1 -0.000000510 0.000002951 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000001826 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 0.000000052 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.68D-11 DEPred=-4.72D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.65007901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58319259D-03 Quartic linear search produced a step of -0.30555. Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 -0.00000 0.00000 -0.00000 2.61909 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 -0.00000 0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 -0.00000 0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 -0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 0.00000 1.90015 A34 1.89797 0.00000 -0.00000 0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 -0.00000 0.00000 0.00000 2.08221 A40 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 0.00000 2.06024 A44 2.09035 0.00000 -0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 0.00000 2.07391 A47 2.20541 0.00000 -0.00000 0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 0.00000 -0.00000 0.00000 -0.00000 1.92095 A58 2.11084 -0.00000 0.00000 -0.00000 0.00000 2.11084 A59 2.25130 -0.00000 -0.00000 0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 0.00000 2.06824 A61 2.08395 -0.00000 -0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 0.00000 0.00000 -0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 -0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10183 0.00000 -0.00000 0.00000 -0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 0.00000 2.07405 A72 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 0.00000 0.00000 2.08851 A76 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A77 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 -0.00000 -0.00000 0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 0.00000 2.09734 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 -0.00000 0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 -0.00000 0.00000 0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 -0.00000 0.00000 -0.75758 D7 1.35556 0.00000 0.00000 -0.00000 0.00000 1.35556 D8 3.03745 0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 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0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00320 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.355006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700912 2.596242 2 9 0 -3.549671 -1.000737 1.766273 3 9 0 -6.991797 -0.957053 -1.399278 4 8 0 -0.814824 0.236767 -1.265397 5 7 0 -2.119565 2.019189 0.700773 6 7 0 1.555876 -1.052537 0.249815 7 7 0 -1.849172 2.725829 -0.421472 8 7 0 -3.659153 3.572173 0.623361 9 7 0 8.633495 0.989703 -1.670665 10 6 0 -1.514222 -0.222252 -0.134411 11 6 0 -0.878661 -1.580665 0.289007 12 6 0 -1.367545 0.817604 1.004267 13 6 0 -2.998775 -0.433038 -0.467701 14 6 0 -0.819005 -2.561793 -0.886275 15 6 0 0.489605 -1.408135 0.897892 16 6 0 -3.943029 -0.806585 0.487184 17 6 0 -3.470920 -0.247086 -1.766972 18 6 0 2.659171 -0.984109 1.074747 19 6 0 -5.286096 -0.988975 0.207901 20 6 0 -4.810053 -0.419438 -2.100329 21 6 0 -3.204223 2.529788 1.300482 22 6 0 2.417775 -1.300105 2.383184 23 6 0 -5.695333 -0.787482 -1.100846 24 6 0 3.954250 -0.573958 0.498319 25 6 0 -2.799526 3.644628 -0.422020 26 6 0 5.152417 -0.726630 1.207267 27 6 0 3.990776 -0.017054 -0.785945 28 6 0 6.357899 -0.324092 0.655506 29 6 0 5.190849 0.386985 -1.349299 30 6 0 6.380026 0.235823 -0.627368 31 6 0 7.626260 0.652462 -1.204457 32 1 0 -1.530056 -1.997437 1.061939 33 1 0 -0.313447 1.081780 1.108047 34 1 0 -1.735757 0.429437 1.952767 35 1 0 -0.160519 -2.178913 -1.666716 36 1 0 -1.815212 -2.714694 -1.308040 37 1 0 -0.436369 -3.526950 -0.546337 38 1 0 -1.012985 1.183514 -1.365898 39 1 0 -2.758181 0.034117 -2.532325 40 1 0 -5.982967 -1.275824 0.984925 41 1 0 -5.163933 -0.272651 -3.113424 42 1 0 -3.613644 2.120699 2.212689 43 1 0 3.102706 -1.306917 3.218036 44 1 0 -2.867068 4.390570 -1.200674 45 1 0 5.152879 -1.174171 2.194848 46 1 0 3.064536 0.097206 -1.336313 47 1 0 7.280861 -0.447098 1.210469 48 1 0 5.210544 0.819831 -2.343007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599737 4.266360 6.292704 0.000000 5 N 5.073788 3.507199 6.083327 2.957229 0.000000 6 N 2.560109 5.326249 8.705821 3.094897 4.811209 7 N 5.960542 4.643836 6.400493 2.824449 1.353472 8 N 7.159363 4.714842 5.975907 4.773106 2.188169 9 N 9.347973 12.814208 15.748437 9.486932 11.059470 10 C 3.851022 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106915 6.372568 2.392344 3.829927 12 C 3.663079 2.940865 6.368566 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855128 14 C 3.920839 4.114540 6.398572 2.824126 5.019519 15 C 1.745011 4.151602 7.839122 3.014474 4.311980 16 C 5.234333 1.352219 3.588365 3.734407 3.369813 17 C 6.251443 3.613587 3.610516 2.746004 3.612745 18 C 2.534319 6.247255 9.963067 4.362964 5.656498 19 C 6.542720 2.333202 2.343813 4.864702 4.395326 20 C 7.400210 4.108172 2.353828 4.133954 4.586044 21 C 5.943038 3.577835 5.813130 4.189381 1.340465 22 C 1.715535 6.006713 10.147154 5.111146 5.868191 23 C 7.497852 3.587439 1.341132 4.989542 4.889719 24 C 3.981577 7.622248 11.115915 5.148984 6.607316 25 C 7.097817 5.189486 6.301241 4.032846 2.089274 26 C 4.705541 8.724331 12.422926 6.530709 7.789594 27 C 4.968968 8.021208 11.039777 4.836123 6.610059 28 C 6.079534 9.992577 13.521729 7.446636 8.795477 29 C 6.287216 9.382390 12.256663 6.008137 7.765889 30 C 6.759386 10.288706 13.447097 7.223084 8.785636 31 C 8.190409 11.681598 14.707688 8.451533 10.023919 32 H 2.775223 2.359733 6.080345 3.304500 4.075689 33 H 3.334315 3.904265 7.419156 2.568787 2.075252 34 H 3.346361 2.317426 6.386275 3.352882 2.059637 35 H 4.388039 4.965869 6.944841 2.534696 5.202588 36 H 4.787516 3.923952 5.467601 3.116683 5.151466 37 H 3.827481 4.628451 7.092638 3.850434 5.928582 38 H 5.212862 4.584345 6.350538 0.972470 2.488775 39 H 6.458631 4.491694 4.493296 2.328693 3.847240 40 H 6.949119 2.570430 2.608405 5.836231 5.085640 41 H 8.353038 5.191087 2.597651 4.752837 5.391549 42 H 5.823244 3.153846 5.825012 4.845583 2.128019 43 H 2.452408 6.815826 11.105898 6.150705 6.683690 44 H 8.043810 6.191520 6.756471 4.633570 3.130130 45 H 4.439174 8.714822 12.667203 7.041130 8.081970 46 H 4.898319 7.387777 10.111639 3.882517 5.892253 47 H 6.780115 10.858906 14.518250 8.493391 9.731925 48 H 7.108276 9.845913 12.367096 6.148680 8.027052 6 7 8 9 10 6 N 0.000000 7 N 5.130402 0.000000 8 N 6.980258 2.254773 0.000000 9 N 7.612600 10.698642 12.768747 0.000000 10 C 3.203514 2.980902 4.424094 10.334654 0.000000 11 C 2.491470 4.471304 5.864696 10.046304 1.558366 12 C 3.551481 2.430230 3.603360 10.354018 1.549000 13 C 4.652252 3.361869 4.203359 11.780536 1.536038 14 C 3.034569 5.407053 6.926108 10.128087 2.553835 15 C 1.297454 4.929529 6.487759 8.869615 2.547015 16 C 5.509518 4.205691 4.390062 12.886114 2.574283 17 C 5.475843 3.643989 4.509530 12.167818 2.548439 18 C 1.379295 6.027227 7.802862 6.864822 4.411314 19 C 6.842395 5.099835 4.860414 14.184470 3.864205 20 C 6.815353 4.634445 4.967496 13.524026 3.842684 21 C 6.049421 2.199937 1.323639 12.301673 3.533943 22 C 2.314179 6.502390 7.985306 7.766086 4.791727 23 C 7.380689 5.253366 5.111312 14.449858 4.328415 24 C 2.458250 6.739015 8.670060 5.389329 5.516179 25 C 6.440826 1.321879 1.355371 11.803462 4.085032 26 C 3.736046 7.974617 9.821630 4.831790 6.818986 27 C 2.841436 6.462294 8.566802 4.832301 5.547215 28 C 4.873874 8.821447 10.748174 3.509340 7.912309 29 C 4.224029 7.476159 9.610376 3.509752 6.841425 30 C 5.069689 8.600129 10.652730 2.595174 7.922877 31 C 6.470819 9.731173 11.799414 1.160001 9.244378 32 H 3.327966 4.961006 5.978792 10.940196 2.140744 33 H 2.964159 2.720437 4.198896 9.368964 2.164731 34 H 3.991383 3.305040 3.917085 10.998388 2.197746 35 H 2.808527 5.334667 7.110547 9.347451 2.830016 36 H 4.068649 5.512390 6.830455 11.091868 2.771329 37 H 3.274998 6.411618 7.883658 10.194445 3.500354 38 H 3.769548 1.992457 4.082285 9.653239 1.934936 39 H 5.247114 3.539393 4.825757 11.464113 2.713513 40 H 7.577889 5.922790 5.388313 15.027500 4.725740 41 H 7.554828 5.217769 5.568715 13.929972 4.711417 42 H 6.375440 3.227746 2.152861 12.897752 3.925031 43 H 3.356744 7.350521 8.732731 7.730684 5.807876 44 H 7.161966 2.101102 2.150413 12.002072 4.923946 45 H 4.091012 8.431124 10.131597 5.633758 7.126137 46 H 2.472603 5.647222 7.818165 5.649925 4.744644 47 H 5.836511 9.802459 11.669753 3.492126 8.900153 48 H 4.856448 7.560735 9.749166 3.492491 7.154461 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075418 0.000000 15 C 1.507534 2.900730 3.870975 2.495323 0.000000 16 C 3.166832 3.088443 1.393901 3.837534 4.492080 17 C 3.567252 3.638339 1.394849 3.628519 4.912768 18 C 3.672808 4.411981 5.890261 4.293297 2.217677 19 C 4.447713 4.387820 2.448947 4.860646 5.831852 20 C 4.744809 4.797879 2.438521 4.689571 6.168729 21 C 4.829819 2.528380 3.456446 6.032857 5.414211 22 C 3.915454 4.551346 6.182100 4.770530 2.436309 23 C 5.075545 5.073219 2.792477 5.193534 6.529442 24 C 4.941083 5.523942 7.021226 5.352808 3.585983 25 C 5.612395 3.475188 4.082787 6.531283 6.171788 26 C 6.160072 6.703415 8.326683 6.588522 4.722497 27 C 5.226071 5.710789 7.009147 5.442403 4.126574 28 C 7.353986 7.817135 9.424480 7.674135 5.972502 29 C 6.587461 6.981206 8.277656 6.710293 5.511263 30 C 7.538429 7.938864 9.403976 7.727854 6.302862 31 C 8.919136 9.262520 10.705722 9.041857 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746492 1.088993 2.863170 4.224695 3.072729 35 H 2.167598 4.191679 3.541386 1.090545 2.755717 36 H 2.171107 4.245503 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780871 3.754885 39 H 3.755001 3.880103 2.130443 3.634369 4.939088 40 H 5.160540 5.068031 3.424298 5.641065 6.474509 41 H 5.625921 5.705838 3.422496 5.392473 7.024419 42 H 4.988064 2.864140 3.752883 6.272106 5.569382 43 H 4.950296 5.421947 7.181671 5.813768 3.495943 44 H 6.467500 4.458298 4.880757 7.254568 7.021126 45 H 6.338528 6.921025 8.607433 6.861647 4.845922 46 H 4.583200 5.063658 6.148120 4.728076 3.726660 47 H 8.289262 8.742821 10.415727 8.629953 6.866036 48 H 7.054665 7.380752 8.513482 7.064907 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796807 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512645 4.146255 6.839431 4.231976 4.779345 22 C 6.655690 7.280753 1.367527 8.011135 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900712 7.769912 1.475711 9.254219 9.142749 25 C 4.684821 4.171942 7.311832 5.296236 4.834829 26 C 9.124256 9.134440 2.510007 10.489524 10.501684 27 C 8.074000 7.529424 2.484058 9.380443 8.907530 28 C 10.313596 10.123241 3.780473 11.671548 11.503342 29 C 9.392817 8.694983 3.763681 10.681035 10.061431 30 C 10.435243 9.928395 4.269683 11.759940 11.305611 31 C 11.782993 11.147780 5.704833 13.092670 12.514529 32 H 2.751529 3.851418 4.310060 3.981735 4.821659 33 H 4.138268 4.472276 3.620146 5.461275 5.724229 34 H 2.923651 4.159919 4.699406 4.202541 5.157467 35 H 4.563984 3.834157 4.110210 5.585846 4.990184 36 H 3.375102 3.006838 5.356556 4.162117 3.855515 37 H 4.556887 4.632058 4.321611 5.525399 5.585752 38 H 3.997444 2.872093 4.913254 5.045397 4.186474 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413920 4.632977 7.091047 4.060337 5.146436 43 H 7.572996 8.317819 2.212378 8.918184 9.575196 44 H 5.569289 4.710964 8.037663 6.064264 5.265050 45 H 9.262115 9.535481 2.740316 10.628003 10.875577 46 H 7.297119 6.558672 2.673345 8.561392 7.928417 47 H 11.252914 11.158223 4.654763 12.618525 12.536041 48 H 9.718184 8.765725 4.630847 10.952550 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793359 8.844420 0.000000 24 C 7.843497 2.537865 9.783525 0.000000 25 C 2.091330 7.716202 5.337612 8.016045 0.000000 26 C 8.969191 3.031488 11.090751 1.400543 9.219320 27 C 7.912496 3.763499 9.721801 1.400290 7.723247 28 C 9.999741 4.411581 12.189336 2.421708 10.038438 29 C 9.060363 4.946478 10.952171 2.422041 8.678604 30 C 10.041748 5.207872 12.127886 2.794155 9.794196 31 C 11.273795 6.619064 13.399590 4.229328 10.874846 32 H 4.832754 4.221058 4.846768 5.693994 5.970476 33 H 3.238881 3.841734 6.110487 4.618060 3.884570 34 H 2.644493 4.519779 5.146230 5.958053 4.136263 35 H 6.343522 4.880737 5.735019 4.918799 6.513621 36 H 6.019828 5.791750 4.337328 6.413452 6.495759 37 H 6.910559 4.656937 5.955574 5.393422 7.551920 38 H 3.704533 5.656332 5.087186 5.589046 3.184293 39 H 4.595403 7.261742 3.369127 7.389945 4.182210 40 H 4.722678 8.516348 2.161401 9.973851 6.026994 41 H 5.583609 9.420756 2.144272 9.812071 5.308403 42 H 1.080324 6.936064 4.875496 8.214211 3.150689 43 H 7.627233 1.079887 9.814685 2.942654 8.520807 44 H 3.135597 8.553209 5.900956 8.606015 1.080414 45 H 9.184789 2.744471 11.344374 2.162216 9.659687 46 H 7.222706 4.025597 8.807577 2.146609 6.914286 47 H 10.899860 5.074691 13.184826 3.404348 11.000974 48 H 9.327769 5.884774 11.093447 3.405004 8.708093 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149485 8.073729 7.527955 8.391102 33 H 5.758112 4.829180 6.832871 6.067830 6.966339 34 H 7.024187 6.363417 8.231522 7.673546 8.518245 35 H 6.212584 4.762630 7.163997 5.943209 7.049108 36 H 7.669877 6.423342 8.739006 7.662049 8.736749 37 H 6.492415 5.654767 7.606892 6.901393 7.786415 38 H 6.948526 5.178352 7.790307 6.254781 7.490003 39 H 8.782986 6.971433 9.664031 8.044324 9.336829 40 H 11.151136 10.207646 12.381894 11.535498 12.558987 41 H 11.193817 9.449400 12.122710 10.524674 11.819560 42 H 9.271569 8.449201 10.384291 9.654668 10.558983 43 H 2.929375 4.299335 4.257791 5.300018 5.282802 44 H 9.813055 8.162669 10.524897 8.998933 10.153784 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280757 3.311169 0.000000 34 H 9.882569 2.593377 1.778220 0.000000 35 H 8.298452 3.058451 4.284252 4.731334 0.000000 36 H 10.024463 2.492503 4.744048 4.530423 1.775870 37 H 9.105306 2.474290 4.898213 4.856637 1.774414 38 H 8.657057 4.034873 2.572957 3.479162 3.481825 39 H 10.487240 4.307463 4.508506 4.617107 3.520601 40 H 13.918432 4.511660 6.141410 4.677973 6.461244 41 H 12.964915 5.797724 6.571340 6.157240 5.546255 42 H 11.839259 4.756533 3.631926 2.540549 6.742441 43 H 6.622700 5.156361 4.672048 5.294012 5.938840 44 H 11.139272 6.907507 4.774858 5.187931 7.120443 45 H 4.583610 6.828094 6.012584 7.076967 6.644801 46 H 4.597284 5.590118 4.284280 5.828485 3.961170 47 H 2.675855 8.947506 7.747352 9.089484 8.164038 48 H 2.675816 8.060170 6.518655 8.176624 6.188551 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815873 0.000000 39 H 3.153415 4.692138 2.393193 0.000000 40 H 4.969731 6.178761 6.022910 4.948357 0.000000 41 H 4.520721 6.287309 4.733353 2.493877 4.298097 42 H 6.245872 7.042956 4.521949 5.253645 4.319429 43 H 6.830309 5.623531 6.644818 8.319557 9.356133 44 H 7.183502 8.308043 3.708117 4.556734 6.825958 45 H 7.949699 6.655025 7.500364 9.294676 11.201844 46 H 5.632008 5.100481 4.219848 5.944616 9.440905 47 H 9.706874 8.492790 8.836540 10.724851 13.291606 48 H 7.932545 7.349160 6.310255 8.009605 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041439 0.000000 43 H 10.463958 7.607144 0.000000 44 H 5.538937 4.166622 9.360799 0.000000 45 H 11.637314 9.365277 2.295156 10.335156 0.000000 46 H 8.426305 7.828667 4.766038 7.323612 4.294959 47 H 13.175711 11.237805 4.714508 11.497699 2.454780 48 H 10.460250 10.015634 6.315950 8.905218 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978661067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557502477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3181 619. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003548 -0.000002287 2 9 0.000000383 -0.000002282 -0.000000417 3 9 -0.000000343 0.000002023 0.000000478 4 8 -0.000000267 0.000001656 0.000000619 5 7 0.000000208 -0.000001008 0.000003329 6 7 -0.000000017 -0.000000469 -0.000001628 7 7 0.000000081 0.000000672 0.000004140 8 7 0.000000344 -0.000000801 0.000005709 9 7 -0.000000438 0.000001931 -0.000000543 10 6 -0.000000032 0.000000205 0.000000145 11 6 0.000000019 -0.000000427 -0.000001739 12 6 0.000000291 -0.000001326 0.000001515 13 6 -0.000000128 0.000000685 0.000000212 14 6 -0.000000271 0.000001187 -0.000003103 15 6 0.000000301 -0.000001134 -0.000001949 16 6 0.000000090 -0.000000568 0.000000024 17 6 -0.000000409 0.000002404 0.000000595 18 6 0.000000092 -0.000001551 -0.000001893 19 6 0.000000062 -0.000000152 0.000000059 20 6 -0.000000501 0.000002891 0.000000691 21 6 0.000000303 -0.000001610 0.000004232 22 6 0.000000540 -0.000003264 -0.000002081 23 6 -0.000000272 0.000001603 0.000000374 24 6 0.000000151 -0.000000809 -0.000001562 25 6 -0.000000097 0.000000606 0.000005630 26 6 0.000000321 -0.000001806 -0.000002037 27 6 -0.000000215 0.000000921 -0.000000868 28 6 0.000000131 -0.000001103 -0.000001707 29 6 -0.000000340 0.000001597 -0.000000614 30 6 -0.000000207 0.000000595 -0.000001012 31 6 -0.000000034 0.000001401 -0.000000897 32 1 0.000000180 -0.000001405 -0.000002170 33 1 0.000000323 -0.000001496 0.000001646 34 1 0.000000458 -0.000002576 0.000001093 35 1 -0.000000439 0.000002191 -0.000002743 36 1 -0.000000371 0.000001760 -0.000003058 37 1 -0.000000220 0.000000714 -0.000004465 38 1 -0.000000288 0.000001800 0.000001943 39 1 -0.000000573 0.000003397 0.000000808 40 1 0.000000192 -0.000001163 -0.000000178 41 1 -0.000000731 0.000004250 0.000000962 42 1 0.000000587 -0.000002880 0.000003775 43 1 0.000000723 -0.000004394 -0.000002340 44 1 -0.000000133 0.000001622 0.000006628 45 1 0.000000481 -0.000003068 -0.000002644 46 1 -0.000000291 0.000001624 -0.000000470 47 1 0.000000284 -0.000001815 -0.000002168 48 1 -0.000000505 0.000002923 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000035 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 3.00D-11 DEPred=-1.36D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.37453386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58319265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 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2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -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 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.642596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700913 2.596242 2 9 0 -3.549675 -1.000737 1.766271 3 9 0 -6.991794 -0.957046 -1.399288 4 8 0 -0.814821 0.236772 -1.265391 5 7 0 -2.119567 2.019187 0.700782 6 7 0 1.555876 -1.052539 0.249814 7 7 0 -1.849170 2.725833 -0.421459 8 7 0 -3.659159 3.572166 0.623367 9 7 0 8.633494 0.989701 -1.670672 10 6 0 -1.514221 -0.222251 -0.134407 11 6 0 -0.878661 -1.580665 0.289008 12 6 0 -1.367547 0.817602 1.004274 13 6 0 -2.998774 -0.433036 -0.467702 14 6 0 -0.819005 -2.561790 -0.886276 15 6 0 0.489605 -1.408136 0.897892 16 6 0 -3.943031 -0.806583 0.487181 17 6 0 -3.470915 -0.247083 -1.766973 18 6 0 2.659171 -0.984110 1.074746 19 6 0 -5.286097 -0.988971 0.207896 20 6 0 -4.810048 -0.419434 -2.100333 21 6 0 -3.204230 2.529781 1.300487 22 6 0 2.417776 -1.300106 2.383183 23 6 0 -5.695330 -0.787477 -1.100853 24 6 0 3.954251 -0.573960 0.498317 25 6 0 -2.799527 3.644628 -0.422009 26 6 0 5.152416 -0.726610 1.207274 27 6 0 3.990778 -0.017078 -0.785957 28 6 0 6.357897 -0.324073 0.655511 29 6 0 5.190851 0.386961 -1.349312 30 6 0 6.380025 0.235821 -0.627373 31 6 0 7.626259 0.652460 -1.204463 32 1 0 -1.530056 -1.997438 1.061939 33 1 0 -0.313449 1.081779 1.108057 34 1 0 -1.735760 0.429433 1.952772 35 1 0 -0.160519 -2.178908 -1.666717 36 1 0 -1.815211 -2.714690 -1.308041 37 1 0 -0.436368 -3.526947 -0.546340 38 1 0 -1.012983 1.183518 -1.365890 39 1 0 -2.758175 0.034120 -2.532324 40 1 0 -5.982971 -1.275820 0.984918 41 1 0 -5.163925 -0.272646 -3.113429 42 1 0 -3.613655 2.120686 2.212689 43 1 0 3.102708 -1.306919 3.218035 44 1 0 -2.867067 4.390573 -1.200661 45 1 0 5.152876 -1.174133 2.194863 46 1 0 3.064540 0.097166 -1.336331 47 1 0 7.280857 -0.447061 1.210480 48 1 0 5.210547 0.819790 -2.343027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447647 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599734 4.266360 6.292704 0.000000 5 N 5.073786 3.507195 6.083326 2.957229 0.000000 6 N 2.560109 5.326253 8.705821 3.094895 4.811211 7 N 5.960539 4.643834 6.400494 2.824451 1.353472 8 N 7.159363 4.714834 5.975897 4.773105 2.188169 9 N 9.347974 12.814212 15.748431 9.486928 11.059473 10 C 3.851021 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106918 6.372569 2.392343 3.829927 12 C 3.663078 2.940864 6.368566 2.407124 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855128 14 C 3.920840 4.114542 6.398571 2.824126 5.019518 15 C 1.745011 4.151607 7.839123 3.014472 4.311980 16 C 5.234337 1.352219 3.588365 3.734407 3.369810 17 C 6.251443 3.613587 3.610516 2.746004 3.612747 18 C 2.534319 6.247260 9.963067 4.362960 5.656499 19 C 6.542725 2.333202 2.343813 4.864702 4.395323 20 C 7.400211 4.108172 2.353828 4.133954 4.586045 21 C 5.943038 3.577826 5.813121 4.189379 1.340465 22 C 1.715535 6.006719 10.147156 5.111142 5.868191 23 C 7.497856 3.587439 1.341132 4.989542 4.889718 24 C 3.981577 7.622253 11.115914 5.148980 6.607319 25 C 7.097815 5.189481 6.301237 4.032845 2.089274 26 C 4.705541 8.724334 12.422926 6.530703 7.789587 27 C 4.968969 8.021215 11.039773 4.836122 6.610074 28 C 6.079534 9.992580 13.521727 7.446630 8.795471 29 C 6.287217 9.382396 12.256659 6.008136 7.765903 30 C 6.759387 10.288710 13.447094 7.223080 8.785639 31 C 8.190410 11.681602 14.707683 8.451529 10.023923 32 H 2.775224 2.359737 6.080348 3.304500 4.075688 33 H 3.334312 3.904264 7.419156 2.568786 2.075252 34 H 3.346362 2.317425 6.386276 3.352882 2.059637 35 H 4.388039 4.965870 6.944838 2.534695 5.202588 36 H 4.787516 3.923952 5.467599 3.116685 5.151466 37 H 3.827482 4.628454 7.092638 3.850434 5.928581 38 H 5.212859 4.584344 6.350537 0.972470 2.488776 39 H 6.458629 4.491694 4.493296 2.328693 3.847244 40 H 6.949125 2.570430 2.608405 5.836231 5.085636 41 H 8.353039 5.191087 2.597651 4.752837 5.391551 42 H 5.823245 3.153833 5.825001 4.845580 2.128019 43 H 2.452408 6.815832 11.105901 6.150701 6.683689 44 H 8.043807 6.191515 6.756468 4.633570 3.130130 45 H 4.439174 8.714824 12.667204 7.041123 8.081955 46 H 4.898321 7.387785 10.111636 3.882520 5.892280 47 H 6.780115 10.858908 14.518248 8.493384 9.731914 48 H 7.108277 9.845920 12.367090 6.148681 8.027073 6 7 8 9 10 6 N 0.000000 7 N 5.130403 0.000000 8 N 6.980260 2.254773 0.000000 9 N 7.612601 10.698642 12.768753 0.000000 10 C 3.203514 2.980903 4.424091 10.334653 0.000000 11 C 2.491470 4.471305 5.864694 10.046304 1.558366 12 C 3.551484 2.430230 3.603360 10.354022 1.549000 13 C 4.652252 3.361871 4.203354 11.780533 1.536038 14 C 3.034567 5.407055 6.926104 10.128084 2.553835 15 C 1.297454 4.929528 6.487759 8.869615 2.547015 16 C 5.509520 4.205691 4.390054 12.886114 2.574283 17 C 5.475840 3.643994 4.509526 12.167811 2.548439 18 C 1.379295 6.027226 7.802865 6.864822 4.411313 19 C 6.842396 5.099835 4.860403 14.184469 3.864205 20 C 6.815350 4.634449 4.967490 13.524019 3.842684 21 C 6.049425 2.199937 1.323639 12.301681 3.533940 22 C 2.314179 6.502386 7.985307 7.766087 4.791726 23 C 7.380688 5.253368 5.111303 14.449853 4.328415 24 C 2.458250 6.739014 8.670064 5.389329 5.516178 25 C 6.440828 1.321879 1.355371 11.803464 4.085031 26 C 3.736048 7.974606 9.821623 4.831790 6.818983 27 C 2.841434 6.462307 8.566820 4.832301 5.547218 28 C 4.873875 8.821437 10.748169 3.509340 7.912306 29 C 4.224027 7.476171 9.610394 3.509752 6.841427 30 C 5.069689 8.600129 10.652736 2.595174 7.922876 31 C 6.470819 9.731173 11.799420 1.160001 9.244378 32 H 3.327966 4.961007 5.978789 10.940197 2.140744 33 H 2.964163 2.720436 4.198897 9.368969 2.164732 34 H 3.991387 3.305040 3.917086 10.998394 2.197746 35 H 2.808525 5.334669 7.110543 9.347447 2.830016 36 H 4.068648 5.512392 6.830450 11.091865 2.771329 37 H 3.274996 6.411619 7.883655 10.194441 3.500353 38 H 3.769547 1.992459 4.082283 9.653236 1.934936 39 H 5.247109 3.539401 4.825757 11.464105 2.713513 40 H 7.577892 5.922789 5.388301 15.027501 4.725740 41 H 7.554824 5.217775 5.568711 13.929962 4.711417 42 H 6.375444 3.227746 2.152861 12.897762 3.925027 43 H 3.356744 7.350517 8.732733 7.730686 5.807874 44 H 7.161967 2.101102 2.150413 12.002073 4.923945 45 H 4.091016 8.431105 10.131581 5.633758 7.126133 46 H 2.472599 5.647250 7.818195 5.649925 4.744650 47 H 5.836513 9.802442 11.669741 3.492127 8.900149 48 H 4.856446 7.560756 9.749193 3.492491 7.154464 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166834 3.088443 1.393901 3.837535 4.492083 17 C 3.567251 3.638341 1.394849 3.628516 4.912766 18 C 3.672808 4.411983 5.890261 4.293296 2.217677 19 C 4.447715 4.387819 2.448947 4.860646 5.831854 20 C 4.744809 4.797880 2.438521 4.689568 6.168728 21 C 4.829816 2.528380 3.456441 6.032853 5.414212 22 C 3.915454 4.551346 6.182101 4.770530 2.436309 23 C 5.075546 5.073219 2.792477 5.193533 6.529443 24 C 4.941083 5.523945 7.021225 5.352806 3.585983 25 C 5.612394 3.475187 4.082785 6.531281 6.171787 26 C 6.160074 6.703410 8.326681 6.588527 4.722499 27 C 5.226068 5.710802 7.009147 5.442392 4.126572 28 C 7.353987 7.817131 9.424477 7.674139 5.972503 29 C 6.587459 6.981217 8.277656 6.710283 5.511262 30 C 7.538428 7.938867 9.403975 7.727851 6.302862 31 C 8.919135 9.262523 10.705720 9.041854 7.719960 32 H 1.093361 2.820317 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184320 2.624640 34 H 2.746492 1.088993 2.863171 4.224694 3.072731 35 H 2.167598 4.191680 3.541383 1.090545 2.755716 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780871 3.754883 39 H 3.754999 3.880105 2.130443 3.634364 4.939085 40 H 5.160542 5.068030 3.424298 5.641066 6.474513 41 H 5.625920 5.705839 3.422496 5.392469 7.024417 42 H 4.988060 2.864140 3.752875 6.272100 5.569382 43 H 4.950296 5.421947 7.181671 5.813768 3.495942 44 H 6.467500 4.458298 4.880756 7.254567 7.021125 45 H 6.338532 6.921014 8.607431 6.861659 4.845925 46 H 4.583195 5.063680 6.148122 4.728056 3.726657 47 H 8.289264 8.742813 10.415724 8.629961 6.866038 48 H 7.054661 7.380769 8.513482 7.064892 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796804 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135676 2.424647 0.000000 21 C 3.512636 4.146252 6.839435 4.231966 4.779340 22 C 6.655693 7.280751 1.367527 8.011138 8.550961 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900714 7.769908 1.475711 9.254221 9.142745 25 C 4.684817 4.171943 7.311832 5.296230 4.834829 26 C 9.124257 9.134436 2.510007 10.489525 10.501681 27 C 8.074002 7.529420 2.484058 9.380444 8.907526 28 C 10.313596 10.123236 3.780474 11.671549 11.503337 29 C 9.392819 8.694978 3.763681 10.681035 10.061425 30 C 10.435244 9.928389 4.269683 11.759940 11.305605 31 C 11.782994 11.147775 5.704833 13.092669 12.514523 32 H 2.751533 3.851419 4.310060 3.981738 4.821661 33 H 4.138268 4.472277 3.620149 5.461275 5.724230 34 H 2.923651 4.159921 4.699410 4.202542 5.157469 35 H 4.563983 3.834152 4.110209 5.585845 4.990179 36 H 3.375102 3.006836 5.356555 4.162117 3.855512 37 H 4.556888 4.632055 4.321609 5.525401 5.585750 38 H 3.997443 2.872093 4.913251 5.045395 4.186474 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413908 4.632971 7.091052 4.060324 5.146429 43 H 7.573000 8.317817 2.212378 8.918188 9.575196 44 H 5.569285 4.710965 8.037662 6.064259 5.265050 45 H 9.262116 9.535478 2.740316 10.628005 10.875575 46 H 7.297123 6.558669 2.673345 8.561394 7.928412 47 H 11.252914 11.158218 4.654764 12.618525 12.536037 48 H 9.718187 8.765720 4.630848 10.952550 10.099847 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793351 8.844422 0.000000 24 C 7.843503 2.537865 9.783524 0.000000 25 C 2.091330 7.716201 5.337609 8.016047 0.000000 26 C 8.969186 3.031487 11.090751 1.400543 9.219311 27 C 7.912514 3.763501 9.721799 1.400290 7.723263 28 C 9.999738 4.411581 12.189334 2.421708 10.038429 29 C 9.060381 4.946479 10.952168 2.422041 8.678619 30 C 10.041755 5.207872 12.127883 2.794156 9.794199 31 C 11.273802 6.619065 13.399586 4.229328 10.874848 32 H 4.832750 4.221058 4.846771 5.693995 5.970475 33 H 3.238882 3.841733 6.110487 4.618063 3.884570 34 H 2.644493 4.519781 5.146231 5.958058 4.136263 35 H 6.343518 4.880737 5.735016 4.918797 6.513619 36 H 6.019823 5.791750 4.337326 6.413451 6.495757 37 H 6.910556 4.656938 5.955574 5.393420 7.551919 38 H 3.704531 5.656327 5.087185 5.589043 3.184292 39 H 4.595403 7.261738 3.369127 7.389939 4.182214 40 H 4.722666 8.516354 2.161401 9.973854 6.026987 41 H 5.583605 9.420754 2.144272 9.812065 5.308404 42 H 1.080324 6.936069 4.875485 8.214218 3.150689 43 H 7.627236 1.079887 9.814688 2.942655 8.520805 44 H 3.135597 8.553206 5.900952 8.606015 1.080413 45 H 9.184776 2.744468 11.344375 2.162216 9.659669 46 H 7.222735 4.025600 8.807575 2.146609 6.914316 47 H 10.899851 5.074689 13.184824 3.404349 11.000959 48 H 9.327794 5.884776 11.093443 3.405005 8.708118 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803789 6.149484 8.073731 7.527953 8.391103 33 H 5.758106 4.829196 6.832867 6.067845 6.966344 34 H 7.024184 6.363430 8.231521 7.673558 8.518251 35 H 6.212590 4.762617 7.164001 5.943197 7.049105 36 H 7.669883 6.423332 8.739010 7.662040 8.736746 37 H 6.492423 5.654752 7.606898 6.901379 7.786412 38 H 6.948517 5.178356 7.790299 6.254784 7.490000 39 H 8.782980 6.971426 9.664024 8.044316 9.336821 40 H 11.151139 10.207649 12.381896 11.535500 12.558989 41 H 11.193813 9.449393 12.122704 10.524665 11.819552 42 H 9.271567 8.449220 10.384291 9.654687 10.558992 43 H 2.929372 4.299338 4.257790 5.300022 5.282804 44 H 9.813043 8.162684 10.524886 8.998947 10.153785 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280762 3.311168 0.000000 34 H 9.882574 2.593376 1.778220 0.000000 35 H 8.298449 3.058451 4.284254 4.731334 0.000000 36 H 10.024460 2.492503 4.744048 4.530422 1.775870 37 H 9.105303 2.474290 4.898213 4.856637 1.774414 38 H 8.657054 4.034873 2.572957 3.479162 3.481824 39 H 10.487232 4.307462 4.508508 4.617108 3.520594 40 H 13.918434 4.511665 6.141410 4.677973 6.461244 41 H 12.964906 5.797725 6.571341 6.157241 5.546249 42 H 11.839269 4.756528 3.631928 2.540549 6.742436 43 H 6.622702 5.156362 4.672046 5.294013 5.938840 44 H 11.139273 6.907506 4.774857 5.187931 7.120442 45 H 4.583610 6.828099 6.012570 7.076958 6.644813 46 H 4.597284 5.590114 4.284308 5.828505 3.961146 47 H 2.675855 8.947509 7.747343 9.089478 8.164046 48 H 2.675816 8.060167 6.518677 8.176640 6.188533 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815873 0.000000 39 H 3.153412 4.692133 2.393195 0.000000 40 H 4.969731 6.178764 6.022908 4.948357 0.000000 41 H 4.520718 6.287306 4.733353 2.493877 4.298097 42 H 6.245863 7.042951 4.521947 5.253642 4.319414 43 H 6.830309 5.623531 6.644814 8.319553 9.356139 44 H 7.183502 8.308042 3.708117 4.556739 6.825952 45 H 7.949711 6.655042 7.500353 9.294671 11.201848 46 H 5.631990 5.100455 4.219861 5.944610 9.440908 47 H 9.706882 8.492802 8.836529 10.724844 13.291608 48 H 7.932530 7.349140 6.310263 8.009597 11.864301 41 42 43 44 45 41 H 0.000000 42 H 6.041433 0.000000 43 H 10.463956 7.607150 0.000000 44 H 5.538939 4.166622 9.360796 0.000000 45 H 11.637312 9.365267 2.295148 10.335136 0.000000 46 H 8.426297 7.828695 4.766043 7.323641 4.294960 47 H 13.175705 11.237800 4.714506 11.497681 2.454780 48 H 10.460240 10.015659 6.315955 8.905243 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627140 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8979658757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8558500015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 478. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000516 -0.000003414 -0.000002411 2 9 0.000000389 -0.000002271 -0.000000379 3 9 -0.000000370 0.000002014 0.000000473 4 8 -0.000000329 0.000001709 0.000000616 5 7 0.000000176 -0.000000804 0.000003240 6 7 0.000000089 -0.000000385 -0.000001621 7 7 -0.000000137 0.000000384 0.000004121 8 7 0.000000193 -0.000000695 0.000005751 9 7 -0.000000294 0.000001936 -0.000000607 10 6 -0.000000034 0.000000143 0.000000253 11 6 0.000000050 -0.000000333 -0.000001789 12 6 0.000000231 -0.000001315 0.000001485 13 6 -0.000000128 0.000000678 0.000000192 14 6 -0.000000278 0.000001124 -0.000003117 15 6 0.000000056 -0.000001393 -0.000001764 16 6 0.000000165 -0.000000582 -0.000000022 17 6 -0.000000389 0.000002455 0.000000650 18 6 0.000000350 -0.000001518 -0.000001729 19 6 -0.000000017 -0.000000179 -0.000000000 20 6 -0.000000492 0.000002899 0.000000680 21 6 0.000000549 -0.000001741 0.000004256 22 6 0.000000546 -0.000003282 -0.000002226 23 6 -0.000000232 0.000001583 0.000000427 24 6 0.000000110 -0.000000807 -0.000001559 25 6 0.000000140 0.000000610 0.000005665 26 6 0.000000247 -0.000001822 -0.000002111 27 6 -0.000000147 0.000000974 -0.000000804 28 6 0.000000136 -0.000001127 -0.000001924 29 6 -0.000000215 0.000001657 -0.000000474 30 6 -0.000000044 0.000000666 -0.000001136 31 6 -0.000000487 0.000001288 -0.000000688 32 1 0.000000229 -0.000001396 -0.000002182 33 1 0.000000278 -0.000001495 0.000001627 34 1 0.000000482 -0.000002578 0.000001088 35 1 -0.000000450 0.000002181 -0.000002727 36 1 -0.000000378 0.000001746 -0.000003070 37 1 -0.000000215 0.000000695 -0.000004476 38 1 -0.000000254 0.000001832 0.000001911 39 1 -0.000000587 0.000003430 0.000000814 40 1 0.000000212 -0.000001190 -0.000000181 41 1 -0.000000731 0.000004257 0.000000963 42 1 0.000000576 -0.000002825 0.000003795 43 1 0.000000728 -0.000004388 -0.000002353 44 1 -0.000000167 0.000001661 0.000006609 45 1 0.000000495 -0.000003175 -0.000002653 46 1 -0.000000322 0.000001729 -0.000000447 47 1 0.000000284 -0.000001929 -0.000002199 48 1 -0.000000533 0.000002994 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006609 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 0.000000492 RMS 0.000000101 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 2.82D-11 DEPred=-5.64D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.78743806D-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= 2.58319261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 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0.00931 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00001 0.00001 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-9.057276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763376 -1.700911 2.596243 2 9 0 -3.549659 -1.000734 1.766279 3 9 0 -6.991806 -0.957056 -1.399248 4 8 0 -0.814829 0.236744 -1.265416 5 7 0 -2.119553 2.019189 0.700744 6 7 0 1.555873 -1.052542 0.249815 7 7 0 -1.849169 2.725811 -0.421515 8 7 0 -3.659121 3.572192 0.623338 9 7 0 8.633491 0.989732 -1.670640 10 6 0 -1.514222 -0.222263 -0.134421 11 6 0 -0.878663 -1.580674 0.289007 12 6 0 -1.367537 0.817604 1.004245 13 6 0 -2.998778 -0.433046 -0.467702 14 6 0 -0.819009 -2.561811 -0.886267 15 6 0 0.489602 -1.408141 0.897892 16 6 0 -3.943026 -0.806587 0.487192 17 6 0 -3.470931 -0.247097 -1.766969 18 6 0 2.659167 -0.984109 1.074749 19 6 0 -5.286095 -0.988976 0.207920 20 6 0 -4.810067 -0.419448 -2.100316 21 6 0 -3.204194 2.529811 1.300465 22 6 0 2.417771 -1.300103 2.383186 23 6 0 -5.695340 -0.787487 -1.100826 24 6 0 3.954246 -0.573954 0.498324 25 6 0 -2.799510 3.644624 -0.422058 26 6 0 5.152420 -0.726692 1.207246 27 6 0 3.990763 -0.016978 -0.785910 28 6 0 6.357902 -0.324148 0.655490 29 6 0 5.190837 0.387069 -1.349258 30 6 0 6.380021 0.235841 -0.627353 31 6 0 7.626256 0.652486 -1.204437 32 1 0 -1.530058 -1.997438 1.061943 33 1 0 -0.313437 1.081776 1.108020 34 1 0 -1.735748 0.429447 1.952750 35 1 0 -0.160521 -2.178939 -1.666710 36 1 0 -1.815216 -2.714711 -1.308033 37 1 0 -0.436378 -3.526967 -0.546321 38 1 0 -1.012987 1.183490 -1.365924 39 1 0 -2.758196 0.034101 -2.532327 40 1 0 -5.982962 -1.275821 0.984949 41 1 0 -5.163953 -0.272663 -3.113409 42 1 0 -3.613605 2.120739 2.212684 43 1 0 3.102702 -1.306906 3.218039 44 1 0 -2.867056 4.390556 -1.200720 45 1 0 5.152885 -1.174293 2.194800 46 1 0 3.064518 0.097332 -1.336257 47 1 0 7.280869 -0.447206 1.210430 48 1 0 5.210526 0.819971 -2.342941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755577 4.676628 0.000000 4 O 4.599744 4.266359 6.292704 0.000000 5 N 5.073789 3.507207 6.083326 2.957229 0.000000 6 N 2.560109 5.326238 8.705823 3.094901 4.811198 7 N 5.960547 4.643840 6.400483 2.824445 1.353472 8 N 7.159361 4.714865 5.975929 4.773113 2.188168 9 N 9.347971 12.814192 15.748446 9.486935 11.059439 10 C 3.851023 2.891658 5.669536 1.406765 2.467394 11 C 2.834446 3.106908 6.372568 2.392344 3.829927 12 C 3.663081 2.940868 6.368564 2.407124 1.449637 13 C 5.014881 2.369897 4.133599 2.419628 2.855128 14 C 3.920837 4.114536 6.398579 2.824124 5.019519 15 C 1.745011 4.151591 7.839120 3.014479 4.311977 16 C 5.234322 1.352218 3.588365 3.734406 3.369817 17 C 6.251443 3.613587 3.610516 2.746003 3.612739 18 C 2.534318 6.247240 9.963066 4.362969 5.656487 19 C 6.542708 2.333202 2.343813 4.864702 4.395329 20 C 7.400208 4.108172 2.353828 4.133953 4.586038 21 C 5.943034 3.577859 5.813149 4.189387 1.340465 22 C 1.715536 6.006697 10.147149 5.111154 5.868187 23 C 7.497845 3.587439 1.341132 4.989542 4.889717 24 C 3.981576 7.622233 11.115917 5.148988 6.607299 25 C 7.097819 5.189498 6.301246 4.032848 2.089274 26 C 4.705541 8.724322 12.422927 6.530721 7.789608 27 C 4.968965 8.021185 11.039781 4.836116 6.609998 28 C 6.079533 9.992566 13.521732 7.446646 8.795483 29 C 6.287213 9.382368 12.256670 6.008131 7.765830 30 C 6.759384 10.288689 13.447103 7.223087 8.785609 31 C 8.190407 11.681582 14.707696 8.451537 10.023891 32 H 2.775220 2.359723 6.080341 3.304500 4.075691 33 H 3.334319 3.904265 7.419154 2.568788 2.075252 34 H 3.346360 2.317426 6.386269 3.352882 2.059637 35 H 4.388037 4.965867 6.944854 2.534695 5.202588 36 H 4.787514 3.923952 5.467610 3.116677 5.151467 37 H 3.827479 4.628444 7.092642 3.850434 5.928582 38 H 5.212869 4.584347 6.350538 0.972470 2.488774 39 H 6.458635 4.491694 4.493297 2.328692 3.847231 40 H 6.949103 2.570430 2.608405 5.836231 5.085645 41 H 8.353038 5.191088 2.597650 4.752837 5.391541 42 H 5.823237 3.153880 5.825042 4.845592 2.128019 43 H 2.452410 6.815809 11.105892 6.150713 6.683684 44 H 8.043814 6.191530 6.756474 4.633571 3.130130 45 H 4.439175 8.714817 12.667198 7.041146 8.082010 46 H 4.898315 7.387747 10.111644 3.882497 5.892155 47 H 6.780116 10.858900 14.518252 8.493405 9.731949 48 H 7.108272 9.845887 12.367106 6.148668 8.026967 6 7 8 9 10 6 N 0.000000 7 N 5.130395 0.000000 8 N 6.980247 2.254773 0.000000 9 N 7.612602 10.698619 12.768702 0.000000 10 C 3.203511 2.980898 4.424102 10.334649 0.000000 11 C 2.491471 4.471301 5.864703 10.046307 1.558366 12 C 3.551470 2.430230 3.603360 10.353995 1.549000 13 C 4.652252 3.361862 4.203374 11.780536 1.536038 14 C 3.034574 5.407048 6.926119 10.128103 2.553836 15 C 1.297454 4.929528 6.487758 8.869615 2.547015 16 C 5.509513 4.205689 4.390084 12.886108 2.574282 17 C 5.475849 3.643973 4.509540 12.167828 2.548439 18 C 1.379295 6.027222 7.802847 6.864821 4.411312 19 C 6.842392 5.099832 4.860439 14.184468 3.864204 20 C 6.815359 4.634430 4.967510 13.524040 3.842684 21 C 6.049409 2.199937 1.323639 12.301629 3.533951 22 C 2.314179 6.502392 7.985295 7.766082 4.791727 23 C 7.380690 5.253357 5.111333 14.449865 4.328414 24 C 2.458250 6.739004 8.670035 5.389328 5.516175 25 C 6.440819 1.321879 1.355370 11.803429 4.085035 26 C 3.736040 7.974640 9.821640 4.831790 6.818990 27 C 2.841444 6.462236 8.566729 4.832301 5.547201 28 C 4.873870 8.821463 10.748174 3.509340 7.912311 29 C 4.224035 7.476102 9.610302 3.509752 6.841412 30 C 5.069689 8.600110 10.652692 2.595174 7.922872 31 C 6.470820 9.731152 11.799372 1.160001 9.244374 32 H 3.327966 4.961004 5.978801 10.940198 2.140744 33 H 2.964144 2.720441 4.198891 9.368935 2.164731 34 H 3.991372 3.305039 3.917084 10.998363 2.197745 35 H 2.808532 5.334662 7.110558 9.347467 2.830017 36 H 4.068653 5.512381 6.830471 11.091883 2.771328 37 H 3.275008 6.411614 7.883669 10.194468 3.500354 38 H 3.769548 1.992452 4.082289 9.653234 1.934936 39 H 5.247124 3.539373 4.825762 11.464130 2.713512 40 H 7.577883 5.922790 5.388342 15.027494 4.725739 41 H 7.554837 5.217752 5.568726 13.929993 4.711417 42 H 6.375428 3.227746 2.152860 12.897703 3.925044 43 H 3.356744 7.350523 8.732716 7.730676 5.807876 44 H 7.161960 2.101102 2.150413 12.002042 4.923947 45 H 4.091000 8.431173 10.131637 5.633760 7.126145 46 H 2.472619 5.647121 7.818055 5.649925 4.744618 47 H 5.836505 9.802494 11.669774 3.492126 8.900160 48 H 4.856457 7.560649 9.749060 3.492491 7.154442 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532142 3.910928 3.075422 0.000000 15 C 1.507534 2.900727 3.870975 2.495324 0.000000 16 C 3.166829 3.088443 1.393901 3.837535 4.492074 17 C 3.567256 3.638335 1.394848 3.628529 4.912772 18 C 3.672808 4.411971 5.890259 4.293301 2.217677 19 C 4.447711 4.387819 2.448947 4.860649 5.831847 20 C 4.744812 4.797875 2.438520 4.689581 6.168732 21 C 4.829826 2.528380 3.456462 6.032869 5.414209 22 C 3.915454 4.551342 6.182099 4.770532 2.436310 23 C 5.075545 5.073216 2.792476 5.193540 6.529441 24 C 4.941084 5.523926 7.021224 5.352815 3.585983 25 C 5.612397 3.475188 4.082791 6.531286 6.171787 26 C 6.160066 6.703424 8.326685 6.588507 4.722493 27 C 5.226079 5.710741 7.009140 5.442440 4.126578 28 C 7.353981 7.817137 9.424482 7.674126 5.972499 29 C 6.587469 6.981161 8.277651 6.710328 5.511267 30 C 7.538430 7.938842 9.403976 7.727867 6.302863 31 C 8.919138 9.262497 10.705722 9.041872 7.719961 32 H 1.093361 2.820319 2.635198 2.149332 2.110264 33 H 2.842341 1.091642 3.462461 4.184317 2.624636 34 H 2.746492 1.088993 2.863167 4.224695 3.072725 35 H 2.167598 4.191678 3.541393 1.090545 2.755717 36 H 2.171108 4.245503 2.704250 1.092563 3.447523 37 H 2.163665 4.706018 4.018011 1.092473 2.726282 38 H 3.224506 2.424311 2.713551 3.780870 3.754888 39 H 3.755006 3.880097 2.130443 3.634380 4.939095 40 H 5.160536 5.068031 3.424298 5.641066 6.474502 41 H 5.625926 5.705833 3.422496 5.392485 7.024424 42 H 4.988075 2.864142 3.752906 6.272124 5.569379 43 H 4.950297 5.421942 7.181669 5.813770 3.495943 44 H 6.467502 4.458298 4.880759 7.254570 7.021126 45 H 6.338515 6.921053 8.607437 6.861611 4.845912 46 H 4.583215 5.063581 6.148108 4.728141 3.726669 47 H 8.289255 8.742837 10.415732 8.629932 6.866031 48 H 7.054678 7.380690 8.513474 7.064959 6.144478 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630662 6.796811 0.000000 19 C 1.383869 2.783054 7.992409 0.000000 20 C 2.756235 1.390723 8.135682 2.424647 0.000000 21 C 3.512667 4.146266 6.839413 4.232000 4.779358 22 C 6.655681 7.280756 1.367527 8.011125 8.550963 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900705 7.769918 1.475711 9.254213 9.142755 25 C 4.684830 4.171940 7.311823 5.296245 4.834828 26 C 9.124253 9.134448 2.510006 10.489520 10.501690 27 C 8.073988 7.529429 2.484058 9.380435 8.907539 28 C 10.313592 10.123250 3.780472 11.671545 11.503350 29 C 9.392806 8.694990 3.763681 10.681029 10.061442 30 C 10.435236 9.928403 4.269682 11.759936 11.305621 31 C 11.782987 11.147791 5.704832 13.092667 12.514542 32 H 2.751523 3.851418 4.310059 3.981728 4.821658 33 H 4.138267 4.472274 3.620133 5.461274 5.724226 34 H 2.923648 4.159914 4.699394 4.202537 5.157461 35 H 4.563988 3.834172 4.110214 5.585853 4.990200 36 H 3.375106 3.006847 5.356560 4.162123 3.855525 37 H 4.556885 4.632066 4.321618 5.525399 5.585761 38 H 3.997446 2.872091 4.913256 5.045398 4.186473 39 H 3.350832 1.082975 6.587532 3.865994 2.145347 40 H 2.151576 3.865440 8.647516 1.082441 3.409973 41 H 3.839279 2.163303 8.902136 3.399889 1.083115 42 H 3.413953 4.632995 7.091026 4.060373 5.146459 43 H 7.572986 8.317821 2.212377 8.918173 9.575196 44 H 5.569296 4.710959 8.037657 6.064271 5.265045 45 H 9.262113 9.535487 2.740313 10.627998 10.875579 46 H 7.297102 6.558676 2.673346 8.561382 7.928425 47 H 11.252913 11.158233 4.654762 12.618523 12.536050 48 H 9.718172 8.765733 4.630847 10.952544 10.099867 21 22 23 24 25 21 C 0.000000 22 C 6.888179 0.000000 23 C 4.793378 8.844415 0.000000 24 C 7.843471 2.537864 9.783526 0.000000 25 C 2.091330 7.716200 5.337617 8.016029 0.000000 26 C 8.969197 3.031491 11.090752 1.400543 9.219340 27 C 7.912427 3.763493 9.721803 1.400290 7.723181 28 C 9.999737 4.411582 12.189338 2.421708 10.038449 29 C 9.060293 4.946471 10.952175 2.422041 8.678537 30 C 10.041710 5.207868 12.127890 2.794155 9.794169 31 C 11.273754 6.619060 13.399596 4.229327 10.874815 32 H 4.832763 4.221056 4.846764 5.693994 5.970479 33 H 3.238875 3.841730 6.110485 4.618040 3.884570 34 H 2.644492 4.519771 5.146225 5.958036 4.136262 35 H 6.343532 4.880738 5.735031 4.918807 6.513625 36 H 6.019844 5.791752 4.337337 6.413459 6.495762 37 H 6.910570 4.656941 5.955578 5.393435 7.551923 38 H 3.704537 5.656338 5.087186 5.589045 3.184294 39 H 4.595408 7.261750 3.369127 7.389956 4.182202 40 H 4.722704 8.516335 2.161401 9.973841 6.027006 41 H 5.583619 9.420761 2.144272 9.812082 5.308399 42 H 1.080324 6.936046 4.875525 8.214181 3.150688 43 H 7.627216 1.079887 9.814679 2.942651 8.520802 44 H 3.135597 8.553209 5.900957 8.606002 1.080414 45 H 9.184824 2.744480 11.344372 2.162215 9.659736 46 H 7.222603 4.025588 8.807578 2.146609 6.914178 47 H 10.899875 5.074694 13.184829 3.404348 11.001006 48 H 9.327673 5.884766 11.093452 3.405004 8.707993 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149492 8.073724 7.527961 8.391103 33 H 5.758124 4.829117 6.832874 6.067773 6.966312 34 H 7.024193 6.363370 8.231522 7.673501 8.518222 35 H 6.212567 4.762672 7.163987 5.943249 7.049122 36 H 7.669863 6.423377 8.738997 7.662083 8.736761 37 H 6.492395 5.654821 7.606881 6.901443 7.786435 38 H 6.948542 5.178325 7.790320 6.254757 7.489999 39 H 8.782998 6.971444 9.664045 8.044337 9.336843 40 H 11.151129 10.207635 12.381887 11.535488 12.558980 41 H 11.193827 9.449416 12.122722 10.524692 11.819577 42 H 9.271567 8.449131 10.384280 9.654597 10.558940 43 H 2.929382 4.299322 4.257793 5.300005 5.282795 44 H 9.813079 8.162604 10.524913 8.998867 10.153760 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280729 3.311171 0.000000 34 H 9.882544 2.593380 1.778221 0.000000 35 H 8.298468 3.058451 4.284248 4.731333 0.000000 36 H 10.024477 2.492504 4.744045 4.530425 1.775871 37 H 9.105328 2.474289 4.898211 4.856638 1.774414 38 H 8.657052 4.034873 2.572958 3.479161 3.481825 39 H 10.487256 4.307465 4.508503 4.617101 3.520619 40 H 13.918426 4.511652 6.141410 4.677970 6.461248 41 H 12.964935 5.797724 6.571337 6.157233 5.546274 42 H 11.839213 4.756549 3.631919 2.540548 6.742457 43 H 6.622692 5.156360 4.672043 5.294003 5.938842 44 H 11.139245 6.907509 4.774859 5.187930 7.120446 45 H 4.583611 6.828080 6.012622 7.076993 6.644762 46 H 4.597285 5.590130 4.284180 5.828414 3.961248 47 H 2.675854 8.947498 7.747372 9.089496 8.164015 48 H 2.675816 8.060180 6.518577 8.176564 6.188611 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980314 4.815873 0.000000 39 H 3.153423 4.692150 2.393188 0.000000 40 H 4.969736 6.178757 6.022912 4.948357 0.000000 41 H 4.520733 6.287321 4.733351 2.493878 4.298097 42 H 6.245897 7.042973 4.521956 5.253657 4.319468 43 H 6.830311 5.623536 6.644824 8.319563 9.356118 44 H 7.183502 8.308045 3.708118 4.556723 6.825969 45 H 7.949664 6.654974 7.500392 9.294685 11.201836 46 H 5.632068 5.100569 4.219794 5.944626 9.440891 47 H 9.706854 8.492762 8.836561 10.724865 13.291601 48 H 7.932595 7.349233 6.310216 8.009619 11.864290 41 42 43 44 45 41 H 0.000000 42 H 6.041458 0.000000 43 H 10.463961 7.607120 0.000000 44 H 5.538928 4.166621 9.360797 0.000000 45 H 11.637318 9.365304 2.295181 10.335210 0.000000 46 H 8.426322 7.828568 4.766021 7.323504 4.294959 47 H 13.175723 11.237812 4.714516 11.497738 2.454782 48 H 10.460272 10.015539 6.315934 8.905115 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981598237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560439927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 317 187. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000003747 -0.000002167 2 9 0.000000416 -0.000002315 -0.000000409 3 9 -0.000000262 0.000002021 0.000000500 4 8 -0.000000117 0.000001549 0.000000644 5 7 0.000000460 -0.000001042 0.000003191 6 7 -0.000000009 -0.000000390 -0.000001889 7 7 -0.000000107 0.000000901 0.000004572 8 7 0.000000261 -0.000000508 0.000005828 9 7 -0.000000172 0.000001970 -0.000000644 10 6 -0.000000073 0.000000444 0.000000044 11 6 0.000000076 -0.000000611 -0.000001761 12 6 0.000000294 -0.000001278 0.000001706 13 6 -0.000000002 0.000000627 0.000000453 14 6 -0.000000272 0.000001315 -0.000002964 15 6 0.000000091 -0.000000937 -0.000001967 16 6 -0.000000098 -0.000000544 -0.000000132 17 6 -0.000000470 0.000002310 0.000000459 18 6 0.000000335 -0.000001680 -0.000001801 19 6 0.000000148 -0.000000170 0.000000139 20 6 -0.000000494 0.000002909 0.000000687 21 6 0.000000216 -0.000001784 0.000004259 22 6 0.000000390 -0.000003123 -0.000002198 23 6 -0.000000401 0.000001591 0.000000334 24 6 -0.000000006 -0.000000778 -0.000001606 25 6 0.000000020 0.000000447 0.000005115 26 6 0.000000211 -0.000001839 -0.000001925 27 6 -0.000000165 0.000000786 -0.000000728 28 6 0.000000385 -0.000001029 -0.000001802 29 6 -0.000000349 0.000001700 -0.000000740 30 6 -0.000000146 0.000000540 -0.000000952 31 6 -0.000000457 0.000001327 -0.000000728 32 1 0.000000114 -0.000001408 -0.000002215 33 1 0.000000310 -0.000001519 0.000001651 34 1 0.000000506 -0.000002597 0.000001091 35 1 -0.000000414 0.000002202 -0.000002821 36 1 -0.000000352 0.000001780 -0.000003050 37 1 -0.000000220 0.000000730 -0.000004445 38 1 -0.000000350 0.000001738 0.000001976 39 1 -0.000000621 0.000003408 0.000000800 40 1 0.000000174 -0.000001155 -0.000000200 41 1 -0.000000706 0.000004253 0.000000962 42 1 0.000000630 -0.000002995 0.000003774 43 1 0.000000691 -0.000004425 -0.000002319 44 1 -0.000000143 0.000001669 0.000006630 45 1 0.000000496 -0.000003058 -0.000002707 46 1 -0.000000299 0.000001654 -0.000000480 47 1 0.000000242 -0.000001837 -0.000002189 48 1 -0.000000510 0.000002896 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000070 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -6.82D-11 DEPred=-9.06D-11 R= 7.53D-01 Trust test= 7.53D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.62645496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58319284D-03 Quartic linear search produced a step of -0.21432. Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 -0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 -0.00000 -0.00000 2.26769 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 0.00000 -0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A20 1.87426 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 -0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 -0.00000 0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 -0.00000 0.00000 2.11331 A38 2.18404 -0.00000 -0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 0.00000 -0.00000 2.12502 A51 2.06626 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A64 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 -0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 -0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A71 2.07405 -0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 -0.00000 -0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 -0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 -0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 -0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 -0.00000 0.00000 3.12250 D5 -2.84334 -0.00000 -0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 -0.00000 -0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 0.00000 -0.00000 -0.00000 -0.00000 1.35556 D8 3.03747 -0.00000 -0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.574168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700908 2.596245 2 9 0 -3.549668 -1.000730 1.766278 3 9 0 -6.991798 -0.957072 -1.399269 4 8 0 -0.814827 0.236760 -1.265403 5 7 0 -2.119565 2.019193 0.700758 6 7 0 1.555875 -1.052533 0.249817 7 7 0 -1.849176 2.725824 -0.421493 8 7 0 -3.659144 3.572185 0.623345 9 7 0 8.633498 0.989705 -1.670656 10 6 0 -1.514223 -0.222252 -0.134413 11 6 0 -0.878662 -1.580663 0.289012 12 6 0 -1.367546 0.817610 1.004258 13 6 0 -2.998777 -0.433041 -0.467700 14 6 0 -0.819005 -2.561795 -0.886266 15 6 0 0.489604 -1.408130 0.897895 16 6 0 -3.943029 -0.806585 0.487188 17 6 0 -3.470923 -0.247097 -1.766972 18 6 0 2.659170 -0.984106 1.074749 19 6 0 -5.286095 -0.988980 0.207908 20 6 0 -4.810057 -0.419455 -2.100325 21 6 0 -3.204216 2.529803 1.300471 22 6 0 2.417776 -1.300102 2.383186 23 6 0 -5.695334 -0.787496 -1.100840 24 6 0 3.954250 -0.573956 0.498322 25 6 0 -2.799525 3.644628 -0.422042 26 6 0 5.152423 -0.726680 1.207248 27 6 0 3.990769 -0.016999 -0.785920 28 6 0 6.357906 -0.324142 0.655489 29 6 0 5.190843 0.387042 -1.349272 30 6 0 6.380026 0.235826 -0.627362 31 6 0 7.626261 0.652465 -1.204450 32 1 0 -1.530056 -1.997432 1.061945 33 1 0 -0.313447 1.081786 1.108038 34 1 0 -1.735758 0.429449 1.952760 35 1 0 -0.160521 -2.178918 -1.666710 36 1 0 -1.815212 -2.714700 -1.308029 37 1 0 -0.436367 -3.526950 -0.546324 38 1 0 -1.012989 1.183506 -1.365909 39 1 0 -2.758186 0.034103 -2.532326 40 1 0 -5.982965 -1.275827 0.984935 41 1 0 -5.163938 -0.272674 -3.113421 42 1 0 -3.613634 2.120722 2.212683 43 1 0 3.102708 -1.306911 3.218037 44 1 0 -2.867068 4.390565 -1.200701 45 1 0 5.152888 -1.174265 2.194810 46 1 0 3.064525 0.097302 -1.336271 47 1 0 7.280872 -0.447190 1.210434 48 1 0 5.210534 0.819929 -2.342962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599741 4.266360 6.292704 0.000000 5 N 5.073795 3.507201 6.083331 2.957228 0.000000 6 N 2.560109 5.326247 8.705820 3.094899 4.811207 7 N 5.960550 4.643837 6.400495 2.824447 1.353472 8 N 7.159370 4.714852 5.975928 4.773109 2.188169 9 N 9.347972 12.814205 15.748443 9.486938 11.059467 10 C 3.851025 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372566 2.392344 3.829927 12 C 3.663086 2.940865 6.368568 2.407124 1.449637 13 C 5.014885 2.369896 4.133600 2.419628 2.855129 14 C 3.920836 4.114539 6.398569 2.824124 5.019518 15 C 1.745011 4.151600 7.839119 3.014476 4.311980 16 C 5.234331 1.352219 3.588365 3.734406 3.369815 17 C 6.251444 3.613587 3.610516 2.746004 3.612746 18 C 2.534319 6.247252 9.963066 4.362967 5.656500 19 C 6.542718 2.333202 2.343813 4.864702 4.395330 20 C 7.400209 4.108172 2.353828 4.133954 4.586046 21 C 5.943044 3.577845 5.813146 4.189384 1.340465 22 C 1.715535 6.006711 10.147153 5.111151 5.868198 23 C 7.497850 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622246 11.115916 5.148988 6.607317 25 C 7.097824 5.189491 6.301252 4.032846 2.089274 26 C 4.705541 8.724333 12.422927 6.530719 7.789619 27 C 4.968966 8.021199 11.039779 4.836119 6.610029 28 C 6.079533 9.992579 13.521731 7.446645 8.795498 29 C 6.287214 9.382382 12.256667 6.008135 7.765862 30 C 6.759385 10.288703 13.447101 7.223088 8.785633 31 C 8.190407 11.681595 14.707693 8.451538 10.023916 32 H 2.775222 2.359731 6.080341 3.304500 4.075691 33 H 3.334322 3.904264 7.419158 2.568788 2.075252 34 H 3.346369 2.317424 6.386274 3.352882 2.059637 35 H 4.388037 4.965868 6.944838 2.534692 5.202586 36 H 4.787512 3.923951 5.467598 3.116682 5.151467 37 H 3.827475 4.628451 7.092635 3.850432 5.928582 38 H 5.212868 4.584345 6.350539 0.972470 2.488774 39 H 6.458633 4.491694 4.493296 2.328693 3.847240 40 H 6.949115 2.570430 2.608405 5.836231 5.085644 41 H 8.353038 5.191087 2.597650 4.752837 5.391551 42 H 5.823249 3.153860 5.825033 4.845587 2.128019 43 H 2.452409 6.815824 11.105898 6.150710 6.683697 44 H 8.043818 6.191524 6.756482 4.633570 3.130130 45 H 4.439175 8.714828 12.667200 7.041142 8.082013 46 H 4.898316 7.387762 10.111642 3.882504 5.892194 47 H 6.780116 10.858911 14.518252 8.493403 9.731959 48 H 7.108273 9.845902 12.367101 6.148674 8.027006 6 7 8 9 10 6 N 0.000000 7 N 5.130401 0.000000 8 N 6.980256 2.254773 0.000000 9 N 7.612601 10.698643 12.768739 0.000000 10 C 3.203514 2.980900 4.424098 10.334656 0.000000 11 C 2.491471 4.471303 5.864700 10.046306 1.558366 12 C 3.551479 2.430230 3.603360 10.354016 1.549000 13 C 4.652252 3.361867 4.203369 11.780539 1.536038 14 C 3.034569 5.407050 6.926113 10.128091 2.553835 15 C 1.297454 4.929529 6.487760 8.869615 2.547015 16 C 5.509517 4.205691 4.390075 12.886115 2.574282 17 C 5.475844 3.643987 4.509541 12.167825 2.548439 18 C 1.379295 6.027231 7.802862 6.864821 4.411316 19 C 6.842394 5.099837 4.860431 14.184473 3.864204 20 C 6.815353 4.634444 4.967512 13.524034 3.842684 21 C 6.049419 2.199937 1.323639 12.301665 3.533947 22 C 2.314179 6.502398 7.985310 7.766083 4.791730 23 C 7.380688 5.253367 5.111331 14.449863 4.328415 24 C 2.458250 6.739017 8.670057 5.389328 5.516180 25 C 6.440825 1.321879 1.355371 11.803459 4.085034 26 C 3.736042 7.974645 9.821655 4.831790 6.818993 27 C 2.841442 6.462263 8.566764 4.832301 5.547209 28 C 4.873871 8.821472 10.748195 3.509339 7.912315 29 C 4.224033 7.476131 9.610340 3.509752 6.841420 30 C 5.069689 8.600130 10.652723 2.595174 7.922878 31 C 6.470819 9.731174 11.799406 1.160001 9.244380 32 H 3.327966 4.961006 5.978798 10.940198 2.140744 33 H 2.964157 2.720439 4.198893 9.368961 2.164732 34 H 3.991382 3.305039 3.917085 10.998386 2.197745 35 H 2.808529 5.334662 7.110549 9.347457 2.830015 36 H 4.068650 5.512387 6.830463 11.091873 2.771329 37 H 3.274997 6.411615 7.883664 10.194446 3.500353 38 H 3.769550 1.992454 4.082286 9.653245 1.934936 39 H 5.247116 3.539390 4.825766 11.464123 2.713513 40 H 7.577887 5.922792 5.388331 15.027501 4.725740 41 H 7.554829 5.217769 5.568731 13.929982 4.711417 42 H 6.375438 3.227746 2.152861 12.897742 3.925037 43 H 3.356744 7.350530 8.732735 7.730679 5.807879 44 H 7.161965 2.101102 2.150413 12.002071 4.923946 45 H 4.091004 8.431170 10.131643 5.633759 7.126147 46 H 2.472614 5.647159 7.818097 5.649925 4.744629 47 H 5.836507 9.802498 11.669790 3.492125 8.900163 48 H 4.856454 7.560686 9.749107 3.492492 7.154452 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075418 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166831 3.088443 1.393901 3.837534 4.492079 17 C 3.567252 3.638340 1.394849 3.628518 4.912768 18 C 3.672808 4.411983 5.890262 4.293296 2.217677 19 C 4.447711 4.387821 2.448947 4.860644 5.831850 20 C 4.744808 4.797880 2.438521 4.689569 6.168728 21 C 4.829822 2.528380 3.456455 6.032862 5.414212 22 C 3.915454 4.551352 6.182102 4.770528 2.436309 23 C 5.075543 5.073220 2.792477 5.193531 6.529440 24 C 4.941083 5.523942 7.021227 5.352808 3.585983 25 C 5.612395 3.475188 4.082790 6.531283 6.171788 26 C 6.160067 6.703434 8.326688 6.588505 4.722494 27 C 5.226077 5.710766 7.009144 5.442425 4.126577 28 C 7.353982 7.817150 9.424485 7.674122 5.972500 29 C 6.587467 6.981186 8.277655 6.710312 5.511266 30 C 7.538430 7.938862 9.403979 7.727856 6.302862 31 C 8.919137 9.262518 10.705725 9.041860 7.719960 32 H 1.093361 2.820319 2.635199 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184319 2.624639 34 H 2.746493 1.088993 2.863169 4.224695 3.072730 35 H 2.167598 4.191677 3.541384 1.090545 2.755717 36 H 2.171107 4.245503 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726278 38 H 3.224506 2.424311 2.713550 3.780869 3.754887 39 H 3.755001 3.880103 2.130443 3.634368 4.939089 40 H 5.160537 5.068032 3.424298 5.641063 6.474506 41 H 5.625920 5.705839 3.422496 5.392471 7.024419 42 H 4.988069 2.864141 3.752894 6.272113 5.569382 43 H 4.950297 5.421953 7.181673 5.813766 3.495943 44 H 6.467501 4.458298 4.880760 7.254567 7.021126 45 H 6.338518 6.921057 8.607439 6.861615 4.845915 46 H 4.583212 5.063613 6.148114 4.728118 3.726666 47 H 8.289256 8.742846 10.415734 8.629931 6.866033 48 H 7.054674 7.380719 8.513479 7.064939 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630669 6.796809 0.000000 19 C 1.383869 2.783054 7.992414 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512657 4.146265 6.839431 4.231991 4.779358 22 C 6.655689 7.280755 1.367527 8.011133 8.550963 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900712 7.769915 1.475711 9.254218 9.142751 25 C 4.684827 4.171947 7.311834 5.296244 4.834837 26 C 9.124259 9.134445 2.510006 10.489525 10.501687 27 C 8.073995 7.529426 2.484058 9.380440 8.907534 28 C 10.313599 10.123247 3.780473 11.671550 11.503346 29 C 9.392813 8.694987 3.763681 10.681034 10.061437 30 C 10.435243 9.928400 4.269682 11.759941 11.305616 31 C 11.782994 11.147787 5.704832 13.092672 12.514536 32 H 2.751526 3.851416 4.310060 3.981731 4.821656 33 H 4.138268 4.472278 3.620148 5.461276 5.724231 34 H 2.923649 4.159918 4.699408 4.202540 5.157466 35 H 4.563983 3.834155 4.110211 5.585844 4.990182 36 H 3.375102 3.006838 5.356556 4.162116 3.855513 37 H 4.556886 4.632057 4.321607 5.525398 5.585751 38 H 3.997445 2.872093 4.913259 5.045397 4.186475 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647524 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413936 4.632989 7.091045 4.060357 5.146452 43 H 7.572996 8.317821 2.212377 8.918182 9.575197 44 H 5.569293 4.710967 8.037666 6.064271 5.265056 45 H 9.262119 9.535484 2.740314 10.628004 10.875577 46 H 7.297110 6.558673 2.673345 8.561387 7.928420 47 H 11.252919 11.158229 4.654763 12.618528 12.536046 48 H 9.718179 8.765729 4.630847 10.952548 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888195 0.000000 23 C 4.793374 8.844419 0.000000 24 C 7.843494 2.537864 9.783526 0.000000 25 C 2.091331 7.716209 5.337622 8.016046 0.000000 26 C 8.969213 3.031490 11.090753 1.400543 9.219349 27 C 7.912461 3.763495 9.721802 1.400290 7.723213 28 C 9.999759 4.411582 12.189338 2.421708 10.038463 29 C 9.060330 4.946473 10.952174 2.422041 8.678571 30 C 10.041741 5.207869 12.127889 2.794155 9.794194 31 C 11.273787 6.619061 13.399594 4.229327 10.874843 32 H 4.832759 4.221057 4.846764 5.693994 5.970478 33 H 3.238878 3.841740 6.110488 4.618059 3.884570 34 H 2.644492 4.519785 5.146229 5.958053 4.136263 35 H 6.343524 4.880736 5.735017 4.918801 6.513619 36 H 6.019836 5.791748 4.337326 6.413453 6.495761 37 H 6.910565 4.656932 5.955572 5.393419 7.551920 38 H 3.704534 5.656339 5.087186 5.589051 3.184292 39 H 4.595411 7.261745 3.369127 7.389950 4.182213 40 H 4.722693 8.516346 2.161401 9.973849 6.027003 41 H 5.583621 9.420758 2.144272 9.812074 5.308411 42 H 1.080324 6.936065 4.875515 8.214206 3.150689 43 H 7.627236 1.079887 9.814685 2.942652 8.520814 44 H 3.135597 8.553216 5.900964 8.606017 1.080414 45 H 9.184832 2.744478 11.344374 2.162215 9.659736 46 H 7.222644 4.025591 8.807577 2.146609 6.914218 47 H 10.899893 5.074693 13.184829 3.404348 11.001016 48 H 9.327716 5.884768 11.093450 3.405004 8.708036 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149491 8.073726 7.527959 8.391103 33 H 5.758136 4.829149 6.832890 6.067805 6.966336 34 H 7.024205 6.363395 8.231537 7.673527 8.518243 35 H 6.212568 4.762656 7.163985 5.943233 7.049113 36 H 7.669862 6.423364 8.738994 7.662070 8.736752 37 H 6.492387 5.654794 7.606870 6.901416 7.786415 38 H 6.948543 5.178339 7.790323 6.254771 7.490008 39 H 8.782992 6.971438 9.664038 8.044330 9.336836 40 H 11.151136 10.207642 12.381895 11.535495 12.558987 41 H 11.193820 9.449407 12.122715 10.524682 11.819567 42 H 9.271588 8.449166 10.384306 9.654635 10.558973 43 H 2.929380 4.299325 4.257793 5.300009 5.282797 44 H 9.813086 8.162634 10.524925 8.998900 10.153783 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280754 3.311170 0.000000 34 H 9.882566 2.593379 1.778220 0.000000 35 H 8.298458 3.058451 4.284251 4.731333 0.000000 36 H 10.024468 2.492502 4.744048 4.530424 1.775871 37 H 9.105307 2.474291 4.898211 4.856638 1.774414 38 H 8.657062 4.034873 2.572959 3.479161 3.481821 39 H 10.487249 4.307462 4.508508 4.617105 3.520599 40 H 13.918432 4.511656 6.141411 4.677972 6.461242 41 H 12.964924 5.797721 6.571342 6.157239 5.546253 42 H 11.839249 4.756541 3.631922 2.540548 6.742446 43 H 6.622694 5.156361 4.672054 5.294018 5.938840 44 H 11.139271 6.907508 4.774859 5.187931 7.120440 45 H 4.583611 6.828083 6.012625 7.076999 6.644770 46 H 4.597285 5.590128 4.284221 5.828444 3.961223 47 H 2.675854 8.947500 7.747382 9.089508 8.164017 48 H 2.675816 8.060178 6.518614 8.176593 6.188589 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980317 4.815871 0.000000 39 H 3.153415 4.692137 2.393193 0.000000 40 H 4.969729 6.178759 6.022910 4.948357 0.000000 41 H 4.520719 6.287307 4.733354 2.493877 4.298097 42 H 6.245882 7.042965 4.521952 5.253654 4.319450 43 H 6.830307 5.623526 6.644825 8.319561 9.356130 44 H 7.183503 8.308042 3.708117 4.556736 6.825967 45 H 7.949669 6.654976 7.500389 9.294679 11.201845 46 H 5.632050 5.100535 4.219815 5.944620 9.440898 47 H 9.706853 8.492755 8.836563 10.724858 13.291609 48 H 7.932578 7.349201 6.310235 8.009612 11.864296 41 42 43 44 45 41 H 0.000000 42 H 6.041454 0.000000 43 H 10.463959 7.607145 0.000000 44 H 5.538944 4.166622 9.360807 0.000000 45 H 11.637314 9.365316 2.295174 10.335208 0.000000 46 H 8.426312 7.828608 4.766025 7.323543 4.294959 47 H 13.175715 11.237834 4.714514 11.497744 2.454781 48 H 10.460261 10.015583 6.315939 8.905159 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974820836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553662504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2404 919. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000499 -0.000003422 -0.000002349 2 9 0.000000384 -0.000002263 -0.000000403 3 9 -0.000000324 0.000002036 0.000000494 4 8 -0.000000279 0.000001682 0.000000639 5 7 0.000000360 -0.000000937 0.000003423 6 7 -0.000000018 -0.000000355 -0.000001571 7 7 -0.000000028 0.000000482 0.000003974 8 7 0.000000267 -0.000000889 0.000005669 9 7 -0.000000344 0.000001969 -0.000000585 10 6 -0.000000020 0.000000144 0.000000153 11 6 0.000000047 -0.000000322 -0.000001729 12 6 0.000000253 -0.000001408 0.000001498 13 6 -0.000000115 0.000000687 0.000000180 14 6 -0.000000255 0.000001110 -0.000003140 15 6 0.000000314 -0.000001396 -0.000001884 16 6 0.000000049 -0.000000622 0.000000029 17 6 -0.000000396 0.000002426 0.000000637 18 6 0.000000061 -0.000001576 -0.000001946 19 6 0.000000102 -0.000000154 0.000000094 20 6 -0.000000514 0.000002902 0.000000696 21 6 0.000000269 -0.000001480 0.000004149 22 6 0.000000557 -0.000003308 -0.000002092 23 6 -0.000000310 0.000001618 0.000000313 24 6 0.000000165 -0.000000780 -0.000001528 25 6 -0.000000050 0.000000751 0.000005854 26 6 0.000000383 -0.000001792 -0.000002034 27 6 -0.000000164 0.000000949 -0.000000940 28 6 0.000000124 -0.000001073 -0.000001840 29 6 -0.000000233 0.000001612 -0.000000535 30 6 -0.000000095 0.000000650 -0.000001087 31 6 -0.000000370 0.000001280 -0.000000728 32 1 0.000000227 -0.000001369 -0.000002189 33 1 0.000000286 -0.000001503 0.000001612 34 1 0.000000485 -0.000002593 0.000001114 35 1 -0.000000451 0.000002178 -0.000002719 36 1 -0.000000375 0.000001754 -0.000003075 37 1 -0.000000232 0.000000699 -0.000004466 38 1 -0.000000285 0.000001828 0.000001922 39 1 -0.000000566 0.000003417 0.000000811 40 1 0.000000185 -0.000001175 -0.000000188 41 1 -0.000000727 0.000004259 0.000000957 42 1 0.000000631 -0.000002851 0.000003776 43 1 0.000000739 -0.000004392 -0.000002318 44 1 -0.000000130 0.000001622 0.000006628 45 1 0.000000476 -0.000003128 -0.000002647 46 1 -0.000000316 0.000001661 -0.000000452 47 1 0.000000265 -0.000001872 -0.000002183 48 1 -0.000000530 0.000002945 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000038 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -3.64D-12 DEPred=-1.57D-11 R= 2.31D-01 Trust test= 2.31D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.77362881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58319279D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 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D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 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 0.000021 0.000004 NO Predicted change in Energy=-8.096891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763377 -1.700918 2.596244 2 9 0 -3.549661 -1.000729 1.766281 3 9 0 -6.991807 -0.957045 -1.399248 4 8 0 -0.814826 0.236738 -1.265414 5 7 0 -2.119548 2.019187 0.700743 6 7 0 1.555872 -1.052546 0.249816 7 7 0 -1.849160 2.725811 -0.421514 8 7 0 -3.659118 3.572188 0.623329 9 7 0 8.633483 0.989749 -1.670640 10 6 0 -1.514220 -0.222266 -0.134420 11 6 0 -0.878664 -1.580677 0.289011 12 6 0 -1.367534 0.817601 1.004246 13 6 0 -2.998776 -0.433047 -0.467701 14 6 0 -0.819012 -2.561816 -0.886262 15 6 0 0.489602 -1.408146 0.897894 16 6 0 -3.943027 -0.806583 0.487193 17 6 0 -3.470928 -0.247099 -1.766969 18 6 0 2.659166 -0.984114 1.074749 19 6 0 -5.286096 -0.988968 0.207920 20 6 0 -4.810064 -0.419446 -2.100316 21 6 0 -3.204193 2.529807 1.300458 22 6 0 2.417772 -1.300108 2.383186 23 6 0 -5.695340 -0.787480 -1.100826 24 6 0 3.954244 -0.573955 0.498323 25 6 0 -2.799502 3.644621 -0.422062 26 6 0 5.152419 -0.726696 1.207242 27 6 0 3.990759 -0.016973 -0.785907 28 6 0 6.357900 -0.324147 0.655486 29 6 0 5.190831 0.387078 -1.349256 30 6 0 6.380016 0.235848 -0.627353 31 6 0 7.626249 0.652498 -1.204437 32 1 0 -1.530060 -1.997440 1.061947 33 1 0 -0.313434 1.081772 1.108021 34 1 0 -1.735746 0.429446 1.952751 35 1 0 -0.160522 -2.178947 -1.666706 36 1 0 -1.815219 -2.714714 -1.308029 37 1 0 -0.436383 -3.526972 -0.546315 38 1 0 -1.012983 1.183485 -1.365924 39 1 0 -2.758192 0.034096 -2.532327 40 1 0 -5.982964 -1.275809 0.984950 41 1 0 -5.163950 -0.272662 -3.113410 42 1 0 -3.613608 2.120735 2.212675 43 1 0 3.102704 -1.306912 3.218038 44 1 0 -2.867045 4.390554 -1.200725 45 1 0 5.152887 -1.174302 2.194794 46 1 0 3.064512 0.097339 -1.336253 47 1 0 7.280869 -0.447207 1.210425 48 1 0 5.210518 0.819985 -2.342937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447629 0.000000 3 F 8.755580 4.676628 0.000000 4 O 4.599744 4.266360 6.292704 0.000000 5 N 5.073792 3.507205 6.083324 2.957229 0.000000 6 N 2.560109 5.326238 8.705822 3.094896 4.811194 7 N 5.960549 4.643840 6.400485 2.824446 1.353472 8 N 7.159365 4.714858 5.975917 4.773110 2.188169 9 N 9.347970 12.814189 15.748439 9.486927 11.059425 10 C 3.851024 2.891658 5.669537 1.406765 2.467394 11 C 2.834446 3.106910 6.372570 2.392344 3.829927 12 C 3.663083 2.940867 6.368563 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855128 14 C 3.920836 4.114538 6.398581 2.824124 5.019519 15 C 1.745011 4.151593 7.839121 3.014478 4.311976 16 C 5.234326 1.352218 3.588365 3.734406 3.369815 17 C 6.251445 3.613587 3.610516 2.746003 3.612740 18 C 2.534318 6.247241 9.963065 4.362965 5.656483 19 C 6.542713 2.333202 2.343813 4.864702 4.395327 20 C 7.400210 4.108172 2.353828 4.133953 4.586038 21 C 5.943039 3.577852 5.813138 4.189385 1.340465 22 C 1.715536 6.006701 10.147151 5.111151 5.868186 23 C 7.497848 3.587439 1.341132 4.989542 4.889716 24 C 3.981576 7.622233 11.115914 5.148982 6.607292 25 C 7.097822 5.189495 6.301241 4.032847 2.089274 26 C 4.705542 8.724323 12.422925 6.530716 7.789603 27 C 4.968964 8.021182 11.039776 4.836108 6.609987 28 C 6.079533 9.992567 13.521729 7.446640 8.795475 29 C 6.287212 9.382365 12.256664 6.008123 7.765817 30 C 6.759384 10.288687 13.447098 7.223079 8.785597 31 C 8.190406 11.681579 14.707690 8.451528 10.023877 32 H 2.775221 2.359726 6.080343 3.304500 4.075691 33 H 3.334320 3.904265 7.419154 2.568788 2.075252 34 H 3.346364 2.317425 6.386269 3.352882 2.059637 35 H 4.388034 4.965869 6.944856 2.534696 5.202589 36 H 4.787514 3.923954 5.467612 3.116677 5.151466 37 H 3.827477 4.628446 7.092644 3.850433 5.928582 38 H 5.212869 4.584346 6.350536 0.972470 2.488774 39 H 6.458635 4.491694 4.493297 2.328692 3.847233 40 H 6.949109 2.570431 2.608405 5.836231 5.085643 41 H 8.353040 5.191088 2.597650 4.752837 5.391542 42 H 5.823242 3.153869 5.825027 4.845589 2.128019 43 H 2.452410 6.815813 11.105894 6.150710 6.683683 44 H 8.043816 6.191528 6.756469 4.633570 3.130130 45 H 4.439176 8.714820 12.667199 7.041141 8.082009 46 H 4.898314 7.387743 10.111638 3.882487 5.892141 47 H 6.780116 10.858901 14.518250 8.493399 9.731942 48 H 7.108271 9.845883 12.367098 6.148658 8.026951 6 7 8 9 10 6 N 0.000000 7 N 5.130390 0.000000 8 N 6.980244 2.254773 0.000000 9 N 7.612602 10.698599 12.768686 0.000000 10 C 3.203508 2.980900 4.424099 10.334643 0.000000 11 C 2.491471 4.471302 5.864701 10.046306 1.558366 12 C 3.551467 2.430230 3.603360 10.353985 1.549000 13 C 4.652250 3.361865 4.203368 11.780529 1.536038 14 C 3.034574 5.407050 6.926115 10.128106 2.553835 15 C 1.297454 4.929527 6.487757 8.869615 2.547015 16 C 5.509513 4.205690 4.390076 12.886103 2.574282 17 C 5.475846 3.643978 4.509534 12.167820 2.548439 18 C 1.379295 6.027217 7.802844 6.864820 4.411309 19 C 6.842391 5.099833 4.860428 14.184463 3.864204 20 C 6.815356 4.634433 4.967501 13.524032 3.842684 21 C 6.049406 2.199937 1.323639 12.301617 3.533948 22 C 2.314179 6.502389 7.985296 7.766081 4.791726 23 C 7.380689 5.253358 5.111322 14.449858 4.328414 24 C 2.458250 6.738995 8.670030 5.389328 5.516171 25 C 6.440814 1.321879 1.355370 11.803409 4.085034 26 C 3.736040 7.974632 9.821637 4.831790 6.818987 27 C 2.841445 6.462220 8.566717 4.832301 5.547195 28 C 4.873870 8.821451 10.748168 3.509340 7.912307 29 C 4.224035 7.476084 9.610287 3.509752 6.841406 30 C 5.069689 8.600094 10.652680 2.595174 7.922867 31 C 6.470820 9.731134 11.799358 1.160001 9.244368 32 H 3.327966 4.961005 5.978798 10.940198 2.140744 33 H 2.964141 2.720441 4.198893 9.368925 2.164731 34 H 3.991370 3.305040 3.917084 10.998355 2.197745 35 H 2.808531 5.334665 7.110555 9.347469 2.830018 36 H 4.068653 5.512384 6.830465 11.091885 2.771328 37 H 3.275010 6.411615 7.883665 10.194476 3.500354 38 H 3.769544 1.992454 4.082287 9.653222 1.934936 39 H 5.247119 3.539379 4.825757 11.464120 2.713512 40 H 7.577884 5.922790 5.388330 15.027490 4.725740 41 H 7.554834 5.217756 5.568717 13.929983 4.711417 42 H 6.375425 3.227746 2.152860 12.897694 3.925039 43 H 3.356744 7.350520 8.732718 7.730675 5.807875 44 H 7.161955 2.101102 2.150413 12.002019 4.923947 45 H 4.091000 8.431169 10.131639 5.633759 7.126144 46 H 2.472619 5.647103 7.818039 5.649925 4.744611 47 H 5.836505 9.802483 11.669770 3.492125 8.900157 48 H 4.856458 7.560627 9.749041 3.492491 7.154435 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532142 3.910928 3.075422 0.000000 15 C 1.507534 2.900726 3.870975 2.495323 0.000000 16 C 3.166830 3.088443 1.393901 3.837537 4.492076 17 C 3.567256 3.638336 1.394849 3.628528 4.912771 18 C 3.672808 4.411968 5.890258 4.293301 2.217677 19 C 4.447713 4.387819 2.448947 4.860651 5.831848 20 C 4.744813 4.797875 2.438521 4.689582 6.168732 21 C 4.829823 2.528380 3.456456 6.032865 5.414208 22 C 3.915454 4.551341 6.182099 4.770531 2.436310 23 C 5.075546 5.073216 2.792476 5.193542 6.529442 24 C 4.941083 5.523921 7.021221 5.352816 3.585983 25 C 5.612396 3.475188 4.082790 6.531285 6.171786 26 C 6.160065 6.703421 8.326683 6.588506 4.722493 27 C 5.226079 5.710732 7.009135 5.442443 4.126578 28 C 7.353981 7.817132 9.424479 7.674126 5.972499 29 C 6.587469 6.981151 8.277645 6.710331 5.511267 30 C 7.538430 7.938834 9.403970 7.727869 6.302862 31 C 8.919138 9.262488 10.705716 9.041874 7.719960 32 H 1.093361 2.820319 2.635199 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184317 2.624635 34 H 2.746492 1.088993 2.863167 4.224695 3.072725 35 H 2.167598 4.191678 3.541393 1.090545 2.755715 36 H 2.171108 4.245502 2.704250 1.092563 3.447523 37 H 2.163665 4.706018 4.018011 1.092473 2.726282 38 H 3.224506 2.424311 2.713550 3.780869 3.754887 39 H 3.755005 3.880098 2.130443 3.634378 4.939093 40 H 5.160538 5.068031 3.424298 5.641069 6.474504 41 H 5.625926 5.705834 3.422496 5.392486 7.024424 42 H 4.988071 2.864141 3.752897 6.272117 5.569378 43 H 4.950297 5.421942 7.181669 5.813770 3.495943 44 H 6.467501 4.458298 4.880759 7.254569 7.021125 45 H 6.338514 6.921053 8.607436 6.861609 4.845912 46 H 4.583215 5.063570 6.148102 4.728144 3.726668 47 H 8.289254 8.742832 10.415729 8.629932 6.866031 48 H 7.054677 7.380678 8.513467 7.064963 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630662 6.796808 0.000000 19 C 1.383869 2.783054 7.992409 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512659 4.146260 6.839412 4.231990 4.779350 22 C 6.655683 7.280755 1.367527 8.011127 8.550963 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900704 7.769914 1.475711 9.254212 9.142751 25 C 4.684827 4.171939 7.311819 5.296241 4.834826 26 C 9.124253 9.134444 2.510006 10.489520 10.501687 27 C 8.073984 7.529423 2.484058 9.380431 8.907533 28 C 10.313591 10.123245 3.780472 11.671544 11.503346 29 C 9.392801 8.694983 3.763681 10.681024 10.061435 30 C 10.435233 9.928397 4.269682 11.759933 11.305615 31 C 11.782982 11.147783 5.704832 13.092663 12.514534 32 H 2.751525 3.851418 4.310059 3.981731 4.821659 33 H 4.138267 4.472274 3.620129 5.461274 5.724227 34 H 2.923648 4.159915 4.699392 4.202537 5.157461 35 H 4.563990 3.834172 4.110212 5.585855 4.990201 36 H 3.375108 3.006846 5.356559 4.162126 3.855526 37 H 4.556886 4.632065 4.321620 5.525401 5.585761 38 H 3.997445 2.872090 4.913251 5.045397 4.186472 39 H 3.350832 1.082975 6.587528 3.865994 2.145347 40 H 2.151576 3.865440 8.647518 1.082441 3.409973 41 H 3.839279 2.163303 8.902134 3.399889 1.083115 42 H 3.413941 4.632986 7.091026 4.060358 5.146447 43 H 7.572989 8.317820 2.212377 8.918176 9.575196 44 H 5.569294 4.710959 8.037651 6.064267 5.265044 45 H 9.262114 9.535484 2.740313 10.628000 10.875577 46 H 7.297097 6.558668 2.673345 8.561377 7.928418 47 H 11.252912 11.158228 4.654762 12.618523 12.536046 48 H 9.718165 8.765724 4.630847 10.952538 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888181 0.000000 23 C 4.793368 8.844417 0.000000 24 C 7.843467 2.537864 9.783524 0.000000 25 C 2.091330 7.716198 5.337613 8.016021 0.000000 26 C 8.969195 3.031492 11.090751 1.400543 9.219333 27 C 7.912417 3.763492 9.721798 1.400290 7.723167 28 C 9.999733 4.411582 12.189336 2.421708 10.038439 29 C 9.060281 4.946471 10.952169 2.422041 8.678519 30 C 10.041701 5.207868 12.127885 2.794154 9.794153 31 C 11.273742 6.619059 13.399590 4.229327 10.874797 32 H 4.832760 4.221057 4.846766 5.693994 5.970479 33 H 3.238877 3.841729 6.110485 4.618034 3.884571 34 H 2.644492 4.519772 5.146225 5.958033 4.136262 35 H 6.343529 4.880736 5.735033 4.918806 6.513624 36 H 6.019839 5.791751 4.337339 6.413459 6.495760 37 H 6.910566 4.656941 5.955580 5.393438 7.551922 38 H 3.704535 5.656335 5.087184 5.589038 3.184293 39 H 4.595404 7.261747 3.369127 7.389951 4.182203 40 H 4.722693 8.516339 2.161401 9.973841 6.027001 41 H 5.583611 9.420760 2.144272 9.812077 5.308396 42 H 1.080324 6.936049 4.875511 8.214179 3.150688 43 H 7.627219 1.079887 9.814681 2.942651 8.520801 44 H 3.135597 8.553206 5.900954 8.605992 1.080413 45 H 9.184827 2.744481 11.344372 2.162215 9.659734 46 H 7.222590 4.025588 8.807572 2.146609 6.914161 47 H 10.899873 5.074694 13.184827 3.404348 11.000998 48 H 9.327657 5.884765 11.093445 3.405004 8.707971 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149492 8.073725 7.527961 8.391103 33 H 5.758120 4.829107 6.832868 6.067762 6.966303 34 H 7.024191 6.363363 8.231519 7.673494 8.518216 35 H 6.212564 4.762674 7.163985 5.943251 7.049122 36 H 7.669862 6.423378 8.738997 7.662084 8.736762 37 H 6.492397 5.654828 7.606884 6.901451 7.786441 38 H 6.948536 5.178315 7.790312 6.254745 7.489989 39 H 8.782993 6.971437 9.664038 8.044328 9.336835 40 H 11.151130 10.207632 12.381888 11.535484 12.558977 41 H 11.193822 9.449409 12.122717 10.524684 11.819569 42 H 9.271569 8.449123 10.384279 9.654587 10.558933 43 H 2.929382 4.299321 4.257793 5.300004 5.282794 44 H 9.813071 8.162588 10.524901 8.998847 10.153742 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280719 3.311170 0.000000 34 H 9.882537 2.593379 1.778221 0.000000 35 H 8.298469 3.058451 4.284248 4.731333 0.000000 36 H 10.024479 2.492505 4.744045 4.530425 1.775871 37 H 9.105335 2.474289 4.898211 4.856637 1.774414 38 H 8.657041 4.034873 2.572959 3.479161 3.481825 39 H 10.487247 4.307464 4.508504 4.617102 3.520618 40 H 13.918422 4.511656 6.141410 4.677970 6.461251 41 H 12.964926 5.797725 6.571338 6.157234 5.546275 42 H 11.839204 4.756544 3.631921 2.540548 6.742452 43 H 6.622691 5.156361 4.672042 5.294005 5.938839 44 H 11.139224 6.907508 4.774859 5.187930 7.120446 45 H 4.583611 6.828080 6.012620 7.076995 6.644758 46 H 4.597285 5.590130 4.284168 5.828406 3.961252 47 H 2.675854 8.947499 7.747367 9.089494 8.164013 48 H 2.675816 8.060180 6.518565 8.176554 6.188615 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980313 4.815873 0.000000 39 H 3.153421 4.692148 2.393188 0.000000 40 H 4.969739 6.178760 6.022910 4.948357 0.000000 41 H 4.520733 6.287321 4.733350 2.493878 4.298097 42 H 6.245889 7.042967 4.521953 5.253651 4.319452 43 H 6.830311 5.623536 6.644821 8.319562 9.356122 44 H 7.183501 8.308044 3.708117 4.556725 6.825964 45 H 7.949663 6.654974 7.500388 9.294680 11.201840 46 H 5.632070 5.100578 4.219781 5.944617 9.440887 47 H 9.706853 8.492765 8.836554 10.724859 13.291602 48 H 7.932598 7.349243 6.310202 8.009609 11.864284 41 42 43 44 45 41 H 0.000000 42 H 6.041447 0.000000 43 H 10.463960 7.607125 0.000000 44 H 5.538927 4.166621 9.360795 0.000000 45 H 11.637315 9.365309 2.295183 10.335206 0.000000 46 H 8.426314 7.828557 4.766020 7.323485 4.294959 47 H 13.175717 11.237813 4.714516 11.497727 2.454782 48 H 10.460263 10.015525 6.315933 8.905090 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627143 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8986199986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8565041433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 798. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1513 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3292 556. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003678 -0.000002189 2 9 0.000000409 -0.000002303 -0.000000357 3 9 -0.000000326 0.000001974 0.000000451 4 8 -0.000000226 0.000001666 0.000000645 5 7 0.000000235 -0.000000839 0.000003142 6 7 0.000000080 -0.000000357 -0.000001812 7 7 -0.000000014 0.000000767 0.000004612 8 7 0.000000099 -0.000000545 0.000005811 9 7 -0.000000299 0.000001844 -0.000000600 10 6 -0.000000099 0.000000360 0.000000106 11 6 -0.000000015 -0.000000531 -0.000001851 12 6 0.000000242 -0.000001229 0.000001653 13 6 -0.000000097 0.000000646 0.000000468 14 6 -0.000000289 0.000001271 -0.000002992 15 6 0.000000023 -0.000001024 -0.000001898 16 6 0.000000088 -0.000000503 -0.000000256 17 6 -0.000000438 0.000002387 0.000000549 18 6 0.000000449 -0.000001586 -0.000001642 19 6 0.000000042 -0.000000191 0.000000039 20 6 -0.000000445 0.000002902 0.000000649 21 6 0.000000449 -0.000001968 0.000004261 22 6 0.000000431 -0.000003204 -0.000002295 23 6 -0.000000311 0.000001554 0.000000488 24 6 0.000000013 -0.000000784 -0.000001588 25 6 0.000000176 0.000000434 0.000005195 26 6 0.000000122 -0.000001729 -0.000001959 27 6 -0.000000185 0.000000737 -0.000000706 28 6 0.000000276 -0.000001065 -0.000001683 29 6 -0.000000433 0.000001602 -0.000000777 30 6 -0.000000220 0.000000501 -0.000000947 31 6 -0.000000107 0.000001512 -0.000000886 32 1 0.000000148 -0.000001414 -0.000002202 33 1 0.000000280 -0.000001495 0.000001633 34 1 0.000000511 -0.000002580 0.000001090 35 1 -0.000000431 0.000002205 -0.000002798 36 1 -0.000000365 0.000001764 -0.000003051 37 1 -0.000000201 0.000000715 -0.000004465 38 1 -0.000000274 0.000001740 0.000001942 39 1 -0.000000630 0.000003422 0.000000797 40 1 0.000000206 -0.000001180 -0.000000190 41 1 -0.000000708 0.000004236 0.000000950 42 1 0.000000568 -0.000002954 0.000003766 43 1 0.000000673 -0.000004446 -0.000002374 44 1 -0.000000161 0.000001693 0.000006630 45 1 0.000000500 -0.000002995 -0.000002665 46 1 -0.000000274 0.000001618 -0.000000499 47 1 0.000000279 -0.000001800 -0.000002155 48 1 -0.000000487 0.000002851 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000120 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 5.96D-11 DEPred=-8.10D-12 R=-7.36D+00 Trust test=-7.36D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.54874944D-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: 0.17946 0.82054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 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3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 -0.00000 0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 -0.00000 -0.00000 0.02399 D103 0.00931 -0.00000 -0.00000 0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 0.00000 -0.00000 -3.11922 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 -0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00493 D121 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 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 0.000018 0.000004 NO Predicted change in Energy=-5.337121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700907 2.596246 2 9 0 -3.549667 -1.000732 1.766277 3 9 0 -6.991798 -0.957065 -1.399269 4 8 0 -0.814825 0.236756 -1.265404 5 7 0 -2.119562 2.019192 0.700757 6 7 0 1.555874 -1.052536 0.249817 7 7 0 -1.849172 2.725822 -0.421495 8 7 0 -3.659140 3.572185 0.623343 9 7 0 8.633494 0.989711 -1.670656 10 6 0 -1.514222 -0.222255 -0.134413 11 6 0 -0.878662 -1.580666 0.289012 12 6 0 -1.367544 0.817607 1.004258 13 6 0 -2.998776 -0.433042 -0.467701 14 6 0 -0.819007 -2.561801 -0.886264 15 6 0 0.489604 -1.408133 0.897896 16 6 0 -3.943028 -0.806586 0.487188 17 6 0 -3.470923 -0.247095 -1.766971 18 6 0 2.659169 -0.984107 1.074749 19 6 0 -5.286095 -0.988979 0.207908 20 6 0 -4.810057 -0.419450 -2.100325 21 6 0 -3.204213 2.529803 1.300469 22 6 0 2.417775 -1.300100 2.383186 23 6 0 -5.695334 -0.787492 -1.100840 24 6 0 3.954248 -0.573955 0.498322 25 6 0 -2.799520 3.644627 -0.422044 26 6 0 5.152422 -0.726681 1.207247 27 6 0 3.990767 -0.016996 -0.785919 28 6 0 6.357904 -0.324141 0.655488 29 6 0 5.190840 0.387046 -1.349271 30 6 0 6.380023 0.235830 -0.627362 31 6 0 7.626258 0.652470 -1.204449 32 1 0 -1.530057 -1.997433 1.061947 33 1 0 -0.313445 1.081782 1.108037 34 1 0 -1.735756 0.429447 1.952760 35 1 0 -0.160521 -2.178926 -1.666707 36 1 0 -1.815214 -2.714703 -1.308028 37 1 0 -0.436372 -3.526956 -0.546320 38 1 0 -1.012986 1.183502 -1.365910 39 1 0 -2.758186 0.034105 -2.532326 40 1 0 -5.982965 -1.275826 0.984934 41 1 0 -5.163938 -0.272667 -3.113420 42 1 0 -3.613630 2.120723 2.212682 43 1 0 3.102707 -1.306907 3.218038 44 1 0 -2.867062 4.390563 -1.200704 45 1 0 5.152887 -1.174268 2.194808 46 1 0 3.064522 0.097306 -1.336269 47 1 0 7.280871 -0.447190 1.210432 48 1 0 5.210530 0.819935 -2.342960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599740 4.266360 6.292704 0.000000 5 N 5.073792 3.507204 6.083330 2.957229 0.000000 6 N 2.560109 5.326245 8.705820 3.094897 4.811204 7 N 5.960547 4.643839 6.400493 2.824447 1.353472 8 N 7.159367 4.714855 5.975925 4.773109 2.188169 9 N 9.347971 12.814203 15.748440 9.486934 11.059459 10 C 3.851024 2.891658 5.669537 1.406765 2.467394 11 C 2.834447 3.106912 6.372567 2.392344 3.829927 12 C 3.663083 2.940867 6.368567 2.407124 1.449637 13 C 5.014885 2.369897 4.133600 2.419628 2.855129 14 C 3.920836 4.114537 6.398571 2.824125 5.019519 15 C 1.745011 4.151599 7.839120 3.014475 4.311979 16 C 5.234331 1.352219 3.588365 3.734407 3.369816 17 C 6.251444 3.613587 3.610516 2.746004 3.612744 18 C 2.534319 6.247250 9.963065 4.362965 5.656495 19 C 6.542717 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586044 21 C 5.943041 3.577848 5.813144 4.189384 1.340465 22 C 1.715535 6.006710 10.147153 5.111149 5.868193 23 C 7.497851 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622244 11.115915 5.148985 6.607311 25 C 7.097821 5.189493 6.301249 4.032847 2.089274 26 C 4.705541 8.724332 12.422926 6.530716 7.789614 27 C 4.968966 8.021196 11.039777 4.836115 6.610021 28 C 6.079533 9.992577 13.521730 7.446642 8.795492 29 C 6.287214 9.382379 12.256664 6.008131 7.765854 30 C 6.759385 10.288700 13.447099 7.223084 8.785626 31 C 8.190407 11.681593 14.707690 8.451534 10.023909 32 H 2.775222 2.359728 6.080343 3.304500 4.075690 33 H 3.334318 3.904265 7.419157 2.568788 2.075252 34 H 3.346366 2.317426 6.386273 3.352882 2.059637 35 H 4.388037 4.965867 6.944841 2.534695 5.202588 36 H 4.787514 3.923949 5.467600 3.116682 5.151467 37 H 3.827477 4.628447 7.092636 3.850433 5.928582 38 H 5.212866 4.584346 6.350538 0.972470 2.488775 39 H 6.458633 4.491694 4.493296 2.328693 3.847237 40 H 6.949115 2.570430 2.608405 5.836231 5.085645 41 H 8.353039 5.191087 2.597650 4.752837 5.391548 42 H 5.823246 3.153863 5.825031 4.845587 2.128019 43 H 2.452410 6.815823 11.105897 6.150708 6.683691 44 H 8.043814 6.191526 6.756479 4.633571 3.130130 45 H 4.439175 8.714827 12.667200 7.041139 8.082010 46 H 4.898316 7.387759 10.111639 3.882499 5.892185 47 H 6.780116 10.858910 14.518250 8.493400 9.731954 48 H 7.108273 9.845899 12.367098 6.148669 8.026997 6 7 8 9 10 6 N 0.000000 7 N 5.130398 0.000000 8 N 6.980253 2.254773 0.000000 9 N 7.612601 10.698634 12.768730 0.000000 10 C 3.203512 2.980900 4.424098 10.334653 0.000000 11 C 2.491470 4.471303 5.864700 10.046306 1.558366 12 C 3.551477 2.430230 3.603360 10.354011 1.549000 13 C 4.652251 3.361867 4.203368 11.780536 1.536038 14 C 3.034571 5.407051 6.926113 10.128094 2.553835 15 C 1.297454 4.929528 6.487759 8.869615 2.547015 16 C 5.509516 4.205692 4.390075 12.886112 2.574282 17 C 5.475843 3.643984 4.509537 12.167821 2.548439 18 C 1.379295 6.027226 7.802858 6.864821 4.411313 19 C 6.842393 5.099837 4.860430 14.184470 3.864204 20 C 6.815353 4.634441 4.967507 13.524031 3.842684 21 C 6.049417 2.199937 1.323639 12.301657 3.533947 22 C 2.314179 6.502394 7.985306 7.766083 4.791728 23 C 7.380688 5.253365 5.111328 14.449860 4.328415 24 C 2.458250 6.739011 8.670051 5.389328 5.516178 25 C 6.440822 1.321879 1.355371 11.803449 4.085034 26 C 3.736042 7.974640 9.821650 4.831790 6.818991 27 C 2.841442 6.462255 8.566756 4.832301 5.547206 28 C 4.873871 8.821466 10.748189 3.509339 7.912313 29 C 4.224033 7.476122 9.610331 3.509752 6.841417 30 C 5.069689 8.600122 10.652715 2.595174 7.922875 31 C 6.470819 9.731165 11.799397 1.160001 9.244377 32 H 3.327966 4.961005 5.978797 10.940197 2.140744 33 H 2.964154 2.720440 4.198894 9.368955 2.164731 34 H 3.991380 3.305040 3.917085 10.998381 2.197745 35 H 2.808529 5.334665 7.110551 9.347458 2.830016 36 H 4.068651 5.512387 6.830463 11.091874 2.771329 37 H 3.275001 6.411616 7.883663 10.194453 3.500353 38 H 3.769547 1.992455 4.082286 9.653238 1.934936 39 H 5.247116 3.539386 4.825761 11.464119 2.713513 40 H 7.577886 5.922793 5.388332 15.027498 4.725740 41 H 7.554829 5.217765 5.568725 13.929979 4.711417 42 H 6.375436 3.227746 2.152861 12.897734 3.925037 43 H 3.356744 7.350525 8.732729 7.730678 5.807877 44 H 7.161963 2.101102 2.150413 12.002060 4.923946 45 H 4.091003 8.431167 10.131640 5.633759 7.126145 46 H 2.472615 5.647149 7.818088 5.649925 4.744626 47 H 5.836507 9.802493 11.669785 3.492125 8.900161 48 H 4.856455 7.560676 9.749096 3.492491 7.154448 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075419 0.000000 15 C 1.507534 2.900729 3.870975 2.495323 0.000000 16 C 3.166830 3.088444 1.393901 3.837533 4.492078 17 C 3.567253 3.638338 1.394849 3.628521 4.912769 18 C 3.672808 4.411979 5.890261 4.293297 2.217677 19 C 4.447711 4.387821 2.448947 4.860644 5.831850 20 C 4.744810 4.797879 2.438521 4.689572 6.168729 21 C 4.829822 2.528380 3.456455 6.032862 5.414211 22 C 3.915454 4.551348 6.182101 4.770529 2.436309 23 C 5.075544 5.073219 2.792477 5.193533 6.529441 24 C 4.941083 5.523938 7.021225 5.352810 3.585983 25 C 5.612396 3.475188 4.082790 6.531284 6.171788 26 C 6.160067 6.703430 8.326686 6.588506 4.722494 27 C 5.226077 5.710760 7.009142 5.442428 4.126577 28 C 7.353982 7.817146 9.424483 7.674123 5.972499 29 C 6.587467 6.981180 8.277652 6.710315 5.511266 30 C 7.538429 7.938857 9.403976 7.727859 6.302862 31 C 8.919137 9.262512 10.705722 9.041863 7.719960 32 H 1.093361 2.820318 2.635199 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184318 2.624638 34 H 2.746492 1.088993 2.863169 4.224695 3.072729 35 H 2.167598 4.191679 3.541386 1.090545 2.755716 36 H 2.171108 4.245503 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780870 3.754886 39 H 3.755003 3.880101 2.130443 3.634372 4.939090 40 H 5.160537 5.068032 3.424298 5.641062 6.474506 41 H 5.625922 5.705837 3.422496 5.392475 7.024420 42 H 4.988069 2.864141 3.752894 6.272113 5.569382 43 H 4.950297 5.421949 7.181672 5.813767 3.495943 44 H 6.467501 4.458298 4.880759 7.254569 7.021126 45 H 6.338517 6.921055 8.607437 6.861615 4.845914 46 H 4.583212 5.063606 6.148110 4.728123 3.726667 47 H 8.289256 8.742842 10.415732 8.629932 6.866032 48 H 7.054674 7.380713 8.513475 7.064943 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630668 6.796808 0.000000 19 C 1.383869 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512658 4.146262 6.839426 4.231991 4.779355 22 C 6.655688 7.280755 1.367527 8.011133 8.550963 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900710 7.769914 1.475711 9.254217 9.142750 25 C 4.684828 4.171944 7.311830 5.296244 4.834833 26 C 9.124258 9.134443 2.510006 10.489524 10.501686 27 C 8.073993 7.529424 2.484058 9.380438 8.907532 28 C 10.313597 10.123245 3.780473 11.671549 11.503344 29 C 9.392811 8.694984 3.763681 10.681031 10.061434 30 C 10.435241 9.928397 4.269682 11.759939 11.305614 31 C 11.782991 11.147784 5.704832 13.092669 12.514533 32 H 2.751526 3.851418 4.310059 3.981731 4.821658 33 H 4.138268 4.472276 3.620143 5.461276 5.724229 34 H 2.923650 4.159917 4.699405 4.202540 5.157465 35 H 4.563983 3.834160 4.110211 5.585845 4.990186 36 H 3.375101 3.006841 5.356556 4.162116 3.855516 37 H 4.556884 4.632060 4.321611 5.525396 5.585754 38 H 3.997445 2.872092 4.913255 5.045397 4.186474 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647523 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413937 4.632987 7.091041 4.060357 5.146449 43 H 7.572995 8.317820 2.212377 8.918182 9.575197 44 H 5.569294 4.710964 8.037661 6.064271 5.265053 45 H 9.262118 9.535483 2.740314 10.628003 10.875576 46 H 7.297107 6.558670 2.673345 8.561384 7.928417 47 H 11.252918 11.158227 4.654763 12.618527 12.536044 48 H 9.718176 8.765726 4.630847 10.952545 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793372 8.844419 0.000000 24 C 7.843489 2.537864 9.783525 0.000000 25 C 2.091330 7.716204 5.337620 8.016040 0.000000 26 C 8.969209 3.031491 11.090752 1.400543 9.219343 27 C 7.912454 3.763494 9.721800 1.400290 7.723204 28 C 9.999753 4.411582 12.189337 2.421708 10.038456 29 C 9.060322 4.946473 10.952171 2.422041 8.678562 30 C 10.041734 5.207869 12.127887 2.794155 9.794185 31 C 11.273779 6.619061 13.399592 4.229327 10.874834 32 H 4.832758 4.221057 4.846766 5.693994 5.970478 33 H 3.238878 3.841736 6.110487 4.618054 3.884571 34 H 2.644492 4.519781 5.146229 5.958050 4.136263 35 H 6.343526 4.880736 5.735020 4.918802 6.513622 36 H 6.019836 5.791749 4.337327 6.413454 6.495761 37 H 6.910564 4.656935 5.955573 5.393425 7.551921 38 H 3.704534 5.656335 5.087186 5.589046 3.184293 39 H 4.595407 7.261745 3.369127 7.389948 4.182209 40 H 4.722694 8.516345 2.161401 9.973847 6.027004 41 H 5.583617 9.420758 2.144272 9.812073 5.308406 42 H 1.080324 6.936061 4.875513 8.214201 3.150689 43 H 7.627231 1.079887 9.814685 2.942652 8.520808 44 H 3.135597 8.553211 5.900962 8.606010 1.080414 45 H 9.184830 2.744478 11.344373 2.162215 9.659733 46 H 7.222635 4.025590 8.807575 2.146609 6.914208 47 H 10.899888 5.074693 13.184828 3.404348 11.001010 48 H 9.327707 5.884768 11.093447 3.405004 8.708025 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149491 8.073726 7.527959 8.391103 33 H 5.758131 4.829142 6.832885 6.067798 6.966330 34 H 7.024202 6.363390 8.231534 7.673522 8.518239 35 H 6.212567 4.762659 7.163985 5.943235 7.049114 36 H 7.669862 6.423366 8.738995 7.662072 8.736754 37 H 6.492392 5.654802 7.606875 6.901424 7.786422 38 H 6.948539 5.178333 7.790319 6.254765 7.490002 39 H 8.782990 6.971435 9.664036 8.044327 9.336833 40 H 11.151136 10.207640 12.381894 11.535492 12.558985 41 H 11.193819 9.449405 12.122713 10.524680 11.819565 42 H 9.271584 8.449159 10.384301 9.654627 10.558967 43 H 2.929381 4.299325 4.257793 5.300008 5.282797 44 H 9.813080 8.162625 10.524917 8.998889 10.153774 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280748 3.311168 0.000000 34 H 9.882562 2.593377 1.778221 0.000000 35 H 8.298459 3.058451 4.284251 4.731334 0.000000 36 H 10.024469 2.492503 4.744047 4.530423 1.775871 37 H 9.105314 2.474290 4.898211 4.856637 1.774414 38 H 8.657056 4.034873 2.572959 3.479161 3.481824 39 H 10.487245 4.307464 4.508506 4.617104 3.520606 40 H 13.918430 4.511656 6.141411 4.677973 6.461242 41 H 12.964921 5.797724 6.571340 6.157237 5.546259 42 H 11.839241 4.756540 3.631922 2.540548 6.742448 43 H 6.622694 5.156361 4.672049 5.294014 5.938839 44 H 11.139261 6.907508 4.774859 5.187931 7.120443 45 H 4.583611 6.828083 6.012622 7.076998 6.644768 46 H 4.597285 5.590128 4.284213 5.828439 3.961227 47 H 2.675854 8.947500 7.747378 9.089505 8.164016 48 H 2.675816 8.060178 6.518607 8.176588 6.188593 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980317 4.815873 0.000000 39 H 3.153419 4.692142 2.393191 0.000000 40 H 4.969728 6.178756 6.022911 4.948357 0.000000 41 H 4.520723 6.287312 4.733352 2.493877 4.298097 42 H 6.245882 7.042964 4.521952 5.253652 4.319451 43 H 6.830308 5.623530 6.644822 8.319560 9.356130 44 H 7.183503 8.308043 3.708117 4.556731 6.825967 45 H 7.949669 6.654978 7.500386 9.294678 11.201845 46 H 5.632052 5.100544 4.219807 5.944617 9.440895 47 H 9.706854 8.492760 8.836558 10.724856 13.291608 48 H 7.932581 7.349209 6.310227 8.009609 11.864293 41 42 43 44 45 41 H 0.000000 42 H 6.041451 0.000000 43 H 10.463959 7.607140 0.000000 44 H 5.538939 4.166622 9.360801 0.000000 45 H 11.637313 9.365314 2.295176 10.335203 0.000000 46 H 8.426310 7.828600 4.766024 7.323532 4.294959 47 H 13.175714 11.237830 4.714515 11.497738 2.454782 48 H 10.460258 10.015574 6.315938 8.905146 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8977912092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8556753685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000604 -0.000003557 -0.000002311 2 9 0.000000405 -0.000002291 -0.000000374 3 9 -0.000000351 0.000002063 0.000000489 4 8 -0.000000289 0.000001652 0.000000614 5 7 0.000000196 -0.000000890 0.000003257 6 7 0.000000095 -0.000000436 -0.000001702 7 7 -0.000000028 0.000000586 0.000004182 8 7 0.000000281 -0.000000678 0.000005795 9 7 -0.000000311 0.000002011 -0.000000584 10 6 -0.000000018 0.000000193 0.000000171 11 6 0.000000009 -0.000000421 -0.000001807 12 6 0.000000260 -0.000001321 0.000001541 13 6 -0.000000094 0.000000647 0.000000267 14 6 -0.000000278 0.000001196 -0.000003073 15 6 0.000000089 -0.000001210 -0.000001852 16 6 0.000000084 -0.000000558 -0.000000066 17 6 -0.000000411 0.000002378 0.000000579 18 6 0.000000301 -0.000001542 -0.000001745 19 6 0.000000010 -0.000000132 0.000000026 20 6 -0.000000488 0.000002907 0.000000682 21 6 0.000000409 -0.000001698 0.000004281 22 6 0.000000515 -0.000003239 -0.000002201 23 6 -0.000000269 0.000001587 0.000000428 24 6 0.000000088 -0.000000837 -0.000001591 25 6 0.000000027 0.000000518 0.000005522 26 6 0.000000235 -0.000001860 -0.000002057 27 6 -0.000000179 0.000000915 -0.000000793 28 6 0.000000195 -0.000001102 -0.000001853 29 6 -0.000000283 0.000001682 -0.000000548 30 6 -0.000000089 0.000000644 -0.000001055 31 6 -0.000000355 0.000001281 -0.000000757 32 1 0.000000186 -0.000001404 -0.000002182 33 1 0.000000305 -0.000001495 0.000001635 34 1 0.000000479 -0.000002570 0.000001091 35 1 -0.000000436 0.000002186 -0.000002750 36 1 -0.000000369 0.000001764 -0.000003064 37 1 -0.000000220 0.000000705 -0.000004466 38 1 -0.000000277 0.000001807 0.000001932 39 1 -0.000000583 0.000003389 0.000000797 40 1 0.000000203 -0.000001151 -0.000000179 41 1 -0.000000724 0.000004258 0.000000959 42 1 0.000000588 -0.000002873 0.000003796 43 1 0.000000703 -0.000004395 -0.000002359 44 1 -0.000000152 0.000001647 0.000006620 45 1 0.000000495 -0.000003147 -0.000002677 46 1 -0.000000306 0.000001694 -0.000000453 47 1 0.000000278 -0.000001890 -0.000002186 48 1 -0.000000528 0.000002987 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001829 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 0.000000078 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -2.77D-11 DEPred=-5.34D-11 R= 5.20D-01 Trust test= 5.20D-01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.94113214D-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: 0.63304 0.36696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29759 0.00000 -0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 -0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 -0.00000 0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 0.00000 0.00000 -0.00000 0.00000 2.26769 A6 1.95220 -0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 0.00000 -0.00000 0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 -0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 -0.00000 0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 -0.00000 0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 -0.00000 0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 -0.00000 0.00000 0.00000 2.18403 A39 2.08221 -0.00000 0.00000 -0.00000 0.00000 2.08221 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06024 0.00000 -0.00000 0.00000 -0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 -0.00000 0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 -0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 -0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 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D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.862022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700920 2.596243 2 9 0 -3.549666 -1.000720 1.766282 3 9 0 -6.991802 -0.957060 -1.399258 4 8 0 -0.814826 0.236749 -1.265409 5 7 0 -2.119555 2.019192 0.700750 6 7 0 1.555873 -1.052538 0.249817 7 7 0 -1.849166 2.725819 -0.421504 8 7 0 -3.659131 3.572187 0.623335 9 7 0 8.633489 0.989732 -1.670646 10 6 0 -1.514221 -0.222258 -0.134416 11 6 0 -0.878664 -1.580669 0.289012 12 6 0 -1.367539 0.817607 1.004252 13 6 0 -2.998776 -0.433043 -0.467700 14 6 0 -0.819009 -2.561805 -0.886263 15 6 0 0.489603 -1.408138 0.897895 16 6 0 -3.943028 -0.806579 0.487192 17 6 0 -3.470925 -0.247103 -1.766971 18 6 0 2.659168 -0.984112 1.074749 19 6 0 -5.286096 -0.988970 0.207916 20 6 0 -4.810060 -0.419456 -2.100321 21 6 0 -3.204205 2.529806 1.300463 22 6 0 2.417775 -1.300112 2.383185 23 6 0 -5.695337 -0.787489 -1.100833 24 6 0 3.954247 -0.573957 0.498323 25 6 0 -2.799513 3.644626 -0.422054 26 6 0 5.152421 -0.726692 1.207244 27 6 0 3.990763 -0.016983 -0.785912 28 6 0 6.357903 -0.324147 0.655486 29 6 0 5.190835 0.387065 -1.349262 30 6 0 6.380020 0.235839 -0.627357 31 6 0 7.626254 0.652486 -1.204442 32 1 0 -1.530059 -1.997434 1.061946 33 1 0 -0.313439 1.081781 1.108028 34 1 0 -1.735750 0.429450 1.952756 35 1 0 -0.160524 -2.178931 -1.666708 36 1 0 -1.815217 -2.714708 -1.308027 37 1 0 -0.436374 -3.526960 -0.546319 38 1 0 -1.012986 1.183495 -1.365918 39 1 0 -2.758188 0.034091 -2.532328 40 1 0 -5.982966 -1.275810 0.984945 41 1 0 -5.163943 -0.272678 -3.113416 42 1 0 -3.613621 2.120728 2.212676 43 1 0 3.102708 -1.306922 3.218036 44 1 0 -2.867055 4.390560 -1.200715 45 1 0 5.152889 -1.174291 2.194799 46 1 0 3.064517 0.097326 -1.336259 47 1 0 7.280871 -0.447203 1.210427 48 1 0 5.210524 0.819966 -2.342945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599746 4.266360 6.292704 0.000000 5 N 5.073800 3.507199 6.083330 2.957229 0.000000 6 N 2.560109 5.326244 8.705820 3.094897 4.811199 7 N 5.960555 4.643835 6.400493 2.824447 1.353472 8 N 7.159374 4.714848 5.975923 4.773109 2.188169 9 N 9.347971 12.814196 15.748440 9.486931 11.059442 10 C 3.851027 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106915 6.372566 2.392344 3.829927 12 C 3.663091 2.940864 6.368567 2.407124 1.449637 13 C 5.014886 2.369896 4.133600 2.419628 2.855129 14 C 3.920833 4.114543 6.398573 2.824123 5.019518 15 C 1.745011 4.151599 7.839120 3.014477 4.311979 16 C 5.234332 1.352219 3.588365 3.734406 3.369813 17 C 6.251445 3.613587 3.610516 2.746004 3.612746 18 C 2.534318 6.247248 9.963065 4.362967 5.656493 19 C 6.542717 2.333202 2.343813 4.864702 4.395327 20 C 7.400210 4.108172 2.353828 4.133954 4.586046 21 C 5.943048 3.577841 5.813142 4.189383 1.340465 22 C 1.715535 6.006709 10.147152 5.111154 5.868197 23 C 7.497850 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622240 11.115915 5.148985 6.607304 25 C 7.097830 5.189488 6.301248 4.032846 2.089274 26 C 4.705541 8.724330 12.422926 6.530718 7.789612 27 C 4.968965 8.021190 11.039777 4.836112 6.610004 28 C 6.079533 9.992574 13.521730 7.446643 8.795487 29 C 6.287213 9.382372 12.256664 6.008128 7.765835 30 C 6.759384 10.288695 13.447099 7.223083 8.785613 31 C 8.190407 11.681587 14.707690 8.451532 10.023894 32 H 2.775221 2.359732 6.080340 3.304500 4.075691 33 H 3.334329 3.904263 7.419157 2.568788 2.075252 34 H 3.346372 2.317423 6.386274 3.352882 2.059637 35 H 4.388035 4.965871 6.944844 2.534692 5.202586 36 H 4.787511 3.923957 5.467603 3.116680 5.151467 37 H 3.827471 4.628455 7.092639 3.850432 5.928582 38 H 5.212873 4.584344 6.350538 0.972470 2.488775 39 H 6.458634 4.491694 4.493296 2.328693 3.847242 40 H 6.949114 2.570430 2.608405 5.836231 5.085641 41 H 8.353038 5.191087 2.597650 4.752837 5.391551 42 H 5.823252 3.153855 5.825028 4.845586 2.128019 43 H 2.452410 6.815822 11.105896 6.150713 6.683696 44 H 8.043823 6.191521 6.756478 4.633570 3.130130 45 H 4.439175 8.714827 12.667199 7.041143 8.082014 46 H 4.898315 7.387751 10.111639 3.882494 5.892162 47 H 6.780116 10.858908 14.518251 8.493401 9.731952 48 H 7.108272 9.845890 12.367098 6.148664 8.026972 6 7 8 9 10 6 N 0.000000 7 N 5.130394 0.000000 8 N 6.980248 2.254773 0.000000 9 N 7.612601 10.698617 12.768709 0.000000 10 C 3.203510 2.980901 4.424098 10.334648 0.000000 11 C 2.491471 4.471303 5.864700 10.046306 1.558366 12 C 3.551472 2.430230 3.603360 10.353997 1.549000 13 C 4.652250 3.361867 4.203367 11.780533 1.536038 14 C 3.034573 5.407050 6.926113 10.128099 2.553835 15 C 1.297454 4.929529 6.487759 8.869615 2.547015 16 C 5.509515 4.205690 4.390071 12.886108 2.574282 17 C 5.475843 3.643988 4.509540 12.167821 2.548439 18 C 1.379295 6.027225 7.802855 6.864821 4.411313 19 C 6.842392 5.099835 4.860426 14.184467 3.864204 20 C 6.815353 4.634445 4.967510 13.524031 3.842684 21 C 6.049411 2.199937 1.323639 12.301638 3.533946 22 C 2.314179 6.502398 7.985309 7.766082 4.791730 23 C 7.380687 5.253366 5.111327 14.449860 4.328415 24 C 2.458250 6.739006 8.670044 5.389328 5.516176 25 C 6.440818 1.321879 1.355371 11.803430 4.085033 26 C 3.736041 7.974640 9.821648 4.831790 6.818991 27 C 2.841443 6.462238 8.566738 4.832301 5.547201 28 C 4.873871 8.821461 10.748183 3.509339 7.912311 29 C 4.224034 7.476103 9.610309 3.509752 6.841411 30 C 5.069689 8.600109 10.652699 2.595174 7.922871 31 C 6.470820 9.731150 11.799379 1.160001 9.244373 32 H 3.327966 4.961006 5.978797 10.940198 2.140744 33 H 2.964147 2.720439 4.198894 9.368939 2.164732 34 H 3.991374 3.305039 3.917085 10.998367 2.197745 35 H 2.808531 5.334662 7.110549 9.347465 2.830015 36 H 4.068652 5.512387 6.830463 11.091880 2.771329 37 H 3.275003 6.411615 7.883663 10.194461 3.500353 38 H 3.769546 1.992455 4.082286 9.653232 1.934936 39 H 5.247115 3.539392 4.825767 11.464120 2.713513 40 H 7.577885 5.922790 5.388325 15.027494 4.725740 41 H 7.554829 5.217770 5.568730 13.929981 4.711417 42 H 6.375430 3.227746 2.152861 12.897715 3.925036 43 H 3.356744 7.350531 8.732734 7.730677 5.807880 44 H 7.161959 2.101102 2.150413 12.002041 4.923946 45 H 4.091002 8.431172 10.131646 5.633759 7.126146 46 H 2.472616 5.647125 7.818063 5.649925 4.744618 47 H 5.836506 9.802491 11.669782 3.492125 8.900160 48 H 4.856456 7.560650 9.749067 3.492492 7.154441 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075420 0.000000 15 C 1.507534 2.900729 3.870975 2.495322 0.000000 16 C 3.166831 3.088443 1.393901 3.837537 4.492078 17 C 3.567251 3.638340 1.394849 3.628519 4.912768 18 C 3.672808 4.411976 5.890260 4.293298 2.217677 19 C 4.447712 4.387820 2.448947 4.860648 5.831849 20 C 4.744808 4.797880 2.438521 4.689571 6.168728 21 C 4.829822 2.528380 3.456454 6.032862 5.414210 22 C 3.915454 4.551350 6.182102 4.770527 2.436309 23 C 5.075544 5.073219 2.792477 5.193535 6.529440 24 C 4.941083 5.523931 7.021224 5.352812 3.585983 25 C 5.612395 3.475188 4.082790 6.531283 6.171788 26 C 6.160066 6.703428 8.326686 6.588505 4.722494 27 C 5.226078 5.710746 7.009138 5.442435 4.126577 28 C 7.353982 7.817141 9.424482 7.674124 5.972499 29 C 6.587468 6.981165 8.277649 6.710323 5.511266 30 C 7.538430 7.938845 9.403973 7.727863 6.302862 31 C 8.919137 9.262500 10.705720 9.041868 7.719960 32 H 1.093361 2.820319 2.635198 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184318 2.624638 34 H 2.746492 1.088993 2.863169 4.224695 3.072727 35 H 2.167598 4.191677 3.541387 1.090545 2.755717 36 H 2.171107 4.245503 2.704248 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780869 3.754888 39 H 3.755000 3.880103 2.130443 3.634367 4.939089 40 H 5.160539 5.068031 3.424298 5.641068 6.474506 41 H 5.625920 5.705839 3.422496 5.392472 7.024419 42 H 4.988068 2.864141 3.752892 6.272113 5.569380 43 H 4.950297 5.421952 7.181673 5.813765 3.495943 44 H 6.467501 4.458298 4.880759 7.254567 7.021126 45 H 6.338516 6.921057 8.607438 6.861611 4.845914 46 H 4.583213 5.063586 6.148106 4.728133 3.726667 47 H 8.289255 8.742839 10.415731 8.629931 6.866032 48 H 7.054675 7.380693 8.513471 7.064953 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796808 0.000000 19 C 1.383869 2.783054 7.992412 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512653 4.146264 6.839423 4.231987 4.779356 22 C 6.655688 7.280756 1.367527 8.011132 8.550963 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900708 7.769914 1.475711 9.254216 9.142750 25 C 4.684824 4.171947 7.311828 5.296241 4.834836 26 C 9.124257 9.134444 2.510006 10.489523 10.501686 27 C 8.073989 7.529423 2.484057 9.380435 8.907532 28 C 10.313595 10.123245 3.780473 11.671547 11.503345 29 C 9.392806 8.694983 3.763681 10.681028 10.061434 30 C 10.435237 9.928397 4.269682 11.759936 11.305614 31 C 11.782987 11.147784 5.704832 13.092666 12.514534 32 H 2.751527 3.851415 4.310060 3.981731 4.821655 33 H 4.138267 4.472278 3.620140 5.461275 5.724230 34 H 2.923649 4.159919 4.699400 4.202540 5.157466 35 H 4.563987 3.834158 4.110212 5.585849 4.990186 36 H 3.375107 3.006838 5.356557 4.162122 3.855515 37 H 4.556889 4.632057 4.321611 5.525402 5.585752 38 H 3.997444 2.872093 4.913257 5.045396 4.186475 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647522 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413932 4.632988 7.091037 4.060352 5.146450 43 H 7.572995 8.317822 2.212377 8.918181 9.575197 44 H 5.569291 4.710968 8.037661 6.064268 5.265056 45 H 9.262118 9.535484 2.740314 10.628003 10.875577 46 H 7.297102 6.558669 2.673345 8.561381 7.928418 47 H 11.252917 11.158228 4.654763 12.618526 12.536045 48 H 9.718170 8.765725 4.630847 10.952541 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793371 8.844419 0.000000 24 C 7.843481 2.537864 9.783525 0.000000 25 C 2.091331 7.716209 5.337619 8.016034 0.000000 26 C 8.969206 3.031491 11.090752 1.400543 9.219343 27 C 7.912436 3.763493 9.721799 1.400290 7.723186 28 C 9.999747 4.411582 12.189337 2.421708 10.038451 29 C 9.060302 4.946472 10.952170 2.422041 8.678541 30 C 10.041719 5.207868 12.127886 2.794155 9.794171 31 C 11.273762 6.619060 13.399591 4.229327 10.874817 32 H 4.832759 4.221057 4.846764 5.693994 5.970478 33 H 3.238878 3.841740 6.110488 4.618046 3.884570 34 H 2.644492 4.519781 5.146229 5.958042 4.136263 35 H 6.343524 4.880736 5.735022 4.918805 6.513619 36 H 6.019836 5.791748 4.337330 6.413456 6.495761 37 H 6.910564 4.656932 5.955575 5.393427 7.551921 38 H 3.704534 5.656341 5.087186 5.589045 3.184292 39 H 4.595411 7.261746 3.369127 7.389949 4.182215 40 H 4.722688 8.516344 2.161401 9.973845 6.026998 41 H 5.583620 9.420758 2.144272 9.812074 5.308411 42 H 1.080324 6.936063 4.875511 8.214193 3.150689 43 H 7.627235 1.079887 9.814684 2.942651 8.520815 44 H 3.135597 8.553217 5.900961 8.606005 1.080414 45 H 9.184834 2.744479 11.344373 2.162215 9.659739 46 H 7.222612 4.025589 8.807574 2.146609 6.914184 47 H 10.899885 5.074694 13.184828 3.404348 11.001008 48 H 9.327680 5.884767 11.093446 3.405004 8.707997 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149491 8.073726 7.527960 8.391103 33 H 5.758129 4.829124 6.832879 6.067779 6.966317 34 H 7.024198 6.363375 8.231527 7.673506 8.518227 35 H 6.212567 4.762668 7.163986 5.943244 7.049119 36 H 7.669861 6.423373 8.738996 7.662079 8.736758 37 H 6.492389 5.654811 7.606875 6.901434 7.786428 38 H 6.948541 5.178325 7.790318 6.254756 7.489997 39 H 8.782991 6.971436 9.664037 8.044328 9.336834 40 H 11.151134 10.207636 12.381892 11.535489 12.558982 41 H 11.193820 9.449407 12.122714 10.524682 11.819567 42 H 9.271580 8.449142 10.384294 9.654607 10.558952 43 H 2.929382 4.299323 4.257793 5.300007 5.282796 44 H 9.813080 8.162608 10.524913 8.998869 10.153760 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280733 3.311171 0.000000 34 H 9.882548 2.593380 1.778221 0.000000 35 H 8.298465 3.058451 4.284249 4.731333 0.000000 36 H 10.024475 2.492503 4.744047 4.530425 1.775871 37 H 9.105321 2.474290 4.898211 4.856638 1.774414 38 H 8.657050 4.034873 2.572959 3.479162 3.481821 39 H 10.487246 4.307460 4.508508 4.617106 3.520600 40 H 13.918427 4.511657 6.141410 4.677971 6.461247 41 H 12.964923 5.797719 6.571342 6.157239 5.546257 42 H 11.839224 4.756540 3.631923 2.540548 6.742446 43 H 6.622693 5.156361 4.672055 5.294015 5.938839 44 H 11.139244 6.907508 4.774858 5.187931 7.120441 45 H 4.583611 6.828083 6.012626 7.076998 6.644764 46 H 4.597285 5.590128 4.284189 5.828420 3.961241 47 H 2.675854 8.947500 7.747375 9.089501 8.164015 48 H 2.675816 8.060179 6.518583 8.176568 6.188605 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980316 4.815871 0.000000 39 H 3.153412 4.692136 2.393193 0.000000 40 H 4.969736 6.178764 6.022909 4.948357 0.000000 41 H 4.520720 6.287308 4.733353 2.493877 4.298097 42 H 6.245883 7.042964 4.521951 5.253654 4.319443 43 H 6.830307 5.623525 6.644828 8.319562 9.356128 44 H 7.183503 8.308042 3.708117 4.556738 6.825962 45 H 7.949664 6.654971 7.500391 9.294679 11.201844 46 H 5.632062 5.100558 4.219795 5.944617 9.440891 47 H 9.706853 8.492758 8.836560 10.724857 13.291606 48 H 7.932591 7.349223 6.310215 8.009609 11.864288 41 42 43 44 45 41 H 0.000000 42 H 6.041452 0.000000 43 H 10.463960 7.607142 0.000000 44 H 5.538944 4.166622 9.360809 0.000000 45 H 11.637313 9.365317 2.295179 10.335211 0.000000 46 H 8.426312 7.828577 4.766022 7.323508 4.294959 47 H 13.175715 11.237826 4.714516 11.497737 2.454782 48 H 10.460260 10.015548 6.315936 8.905117 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8979794167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8558635696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2063 123. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003432 -0.000002311 2 9 0.000000393 -0.000002293 -0.000000397 3 9 -0.000000325 0.000002014 0.000000477 4 8 -0.000000260 0.000001702 0.000000629 5 7 0.000000342 -0.000000893 0.000003325 6 7 0.000000084 -0.000000370 -0.000001659 7 7 -0.000000037 0.000000551 0.000004188 8 7 0.000000129 -0.000000783 0.000005662 9 7 -0.000000371 0.000001894 -0.000000586 10 6 -0.000000030 0.000000181 0.000000153 11 6 0.000000031 -0.000000383 -0.000001785 12 6 0.000000215 -0.000001312 0.000001525 13 6 -0.000000116 0.000000673 0.000000216 14 6 -0.000000261 0.000001136 -0.000003110 15 6 0.000000172 -0.000001366 -0.000001832 16 6 0.000000056 -0.000000605 -0.000000017 17 6 -0.000000414 0.000002451 0.000000623 18 6 0.000000205 -0.000001551 -0.000001832 19 6 0.000000092 -0.000000191 0.000000074 20 6 -0.000000513 0.000002915 0.000000693 21 6 0.000000386 -0.000001684 0.000004175 22 6 0.000000515 -0.000003262 -0.000002178 23 6 -0.000000297 0.000001600 0.000000343 24 6 0.000000108 -0.000000776 -0.000001552 25 6 0.000000076 0.000000675 0.000005704 26 6 0.000000262 -0.000001737 -0.000002037 27 6 -0.000000173 0.000000872 -0.000000848 28 6 0.000000137 -0.000001090 -0.000001690 29 6 -0.000000355 0.000001563 -0.000000633 30 6 -0.000000182 0.000000593 -0.000001056 31 6 -0.000000143 0.000001411 -0.000000824 32 1 0.000000219 -0.000001382 -0.000002180 33 1 0.000000294 -0.000001517 0.000001613 34 1 0.000000491 -0.000002596 0.000001107 35 1 -0.000000445 0.000002186 -0.000002731 36 1 -0.000000376 0.000001761 -0.000003070 37 1 -0.000000229 0.000000705 -0.000004464 38 1 -0.000000277 0.000001807 0.000001931 39 1 -0.000000576 0.000003449 0.000000820 40 1 0.000000197 -0.000001198 -0.000000192 41 1 -0.000000730 0.000004267 0.000000962 42 1 0.000000589 -0.000002865 0.000003778 43 1 0.000000719 -0.000004400 -0.000002336 44 1 -0.000000142 0.000001649 0.000006634 45 1 0.000000486 -0.000003054 -0.000002632 46 1 -0.000000284 0.000001620 -0.000000478 47 1 0.000000284 -0.000001818 -0.000002166 48 1 -0.000000497 0.000002883 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000081 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 3.68D-11 DEPred=-1.86D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.85103682D-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= 2.58319276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.152291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700874 2.596252 2 9 0 -3.549677 -1.000765 1.766262 3 9 0 -6.991783 -0.957094 -1.399310 4 8 0 -0.814822 0.236792 -1.265379 5 7 0 -2.119590 2.019196 0.700788 6 7 0 1.555880 -1.052520 0.249819 7 7 0 -1.849192 2.725842 -0.421453 8 7 0 -3.659187 3.572172 0.623368 9 7 0 8.633516 0.989629 -1.670694 10 6 0 -1.514225 -0.222237 -0.134400 11 6 0 -0.878657 -1.580647 0.289016 12 6 0 -1.367566 0.817615 1.004283 13 6 0 -2.998775 -0.433035 -0.467702 14 6 0 -0.818995 -2.561773 -0.886266 15 6 0 0.489608 -1.408110 0.897900 16 6 0 -3.943030 -0.806604 0.487173 17 6 0 -3.470914 -0.247074 -1.766974 18 6 0 2.659176 -0.984089 1.074751 19 6 0 -5.286092 -0.989010 0.207880 20 6 0 -4.810043 -0.419440 -2.100340 21 6 0 -3.204257 2.529787 1.300489 22 6 0 2.417779 -1.300071 2.383190 23 6 0 -5.695324 -0.787508 -1.100868 24 6 0 3.954257 -0.573952 0.498318 25 6 0 -2.799552 3.644636 -0.422006 26 6 0 5.152425 -0.726638 1.207261 27 6 0 3.990784 -0.017051 -0.785948 28 6 0 6.357911 -0.324119 0.655493 29 6 0 5.190861 0.386970 -1.349309 30 6 0 6.380039 0.235792 -0.627383 31 6 0 7.626277 0.652409 -1.204480 32 1 0 -1.530049 -1.997423 1.061948 33 1 0 -0.313470 1.081797 1.108074 34 1 0 -1.735782 0.429442 1.952779 35 1 0 -0.160514 -2.178889 -1.666709 36 1 0 -1.815202 -2.714682 -1.308029 37 1 0 -0.436351 -3.526927 -0.546329 38 1 0 -1.012990 1.183537 -1.365877 39 1 0 -2.758175 0.034147 -2.532319 40 1 0 -5.982965 -1.275878 0.984896 41 1 0 -5.163918 -0.272646 -3.113436 42 1 0 -3.613682 2.120692 2.212691 43 1 0 3.102711 -1.306878 3.218042 44 1 0 -2.867092 4.390580 -1.200658 45 1 0 5.152886 -1.174178 2.194843 46 1 0 3.064544 0.097220 -1.336312 47 1 0 7.280873 -0.447138 1.210451 48 1 0 5.210557 0.819813 -2.343017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599726 4.266360 6.292706 0.000000 5 N 5.073780 3.507214 6.083337 2.957228 0.000000 6 N 2.560109 5.326254 8.705819 3.094896 4.811226 7 N 5.960530 4.643850 6.400505 2.824448 1.353472 8 N 7.159359 4.714865 5.975925 4.773105 2.188169 9 N 9.347973 12.814231 15.748440 9.486945 11.059531 10 C 3.851017 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106906 6.372564 2.392343 3.829927 12 C 3.663072 2.940872 6.368569 2.407124 1.449637 13 C 5.014885 2.369896 4.133600 2.419629 2.855131 14 C 3.920842 4.114520 6.398556 2.824130 5.019519 15 C 1.745011 4.151603 7.839120 3.014468 4.311983 16 C 5.234336 1.352219 3.588364 3.734408 3.369824 17 C 6.251444 3.613587 3.610516 2.746006 3.612742 18 C 2.534319 6.247264 9.963067 4.362960 5.656516 19 C 6.542724 2.333202 2.343813 4.864704 4.395339 20 C 7.400212 4.108172 2.353828 4.133956 4.586044 21 C 5.943035 3.577857 5.813141 4.189380 1.340465 22 C 1.715535 6.006722 10.147157 5.111137 5.868197 23 C 7.497856 3.587439 1.341132 4.989544 4.889727 24 C 3.981576 7.622262 11.115916 5.148985 6.607347 25 C 7.097807 5.189504 6.301257 4.032844 2.089274 26 C 4.705541 8.724346 12.422927 6.530711 7.789630 27 C 4.968968 8.021223 11.039777 4.836129 6.610095 28 C 6.079533 9.992595 13.521731 7.446642 8.795522 29 C 6.287216 9.382408 12.256664 6.008146 7.765935 30 C 6.759386 10.288725 13.447099 7.223092 8.785685 31 C 8.190409 11.681619 14.707690 8.451544 10.023975 32 H 2.775224 2.359720 6.080346 3.304500 4.075687 33 H 3.334299 3.904269 7.419159 2.568787 2.075252 34 H 3.346362 2.317432 6.386276 3.352882 2.059638 35 H 4.388043 4.965852 6.944820 2.534699 5.202589 36 H 4.787518 3.923924 5.467581 3.116693 5.151466 37 H 3.827486 4.628430 7.092623 3.850436 5.928582 38 H 5.212850 4.584349 6.350543 0.972470 2.488774 39 H 6.458631 4.491694 4.493296 2.328695 3.847232 40 H 6.949124 2.570431 2.608404 5.836233 5.085656 41 H 8.353041 5.191087 2.597651 4.752839 5.391547 42 H 5.823246 3.153869 5.825023 4.845582 2.128018 43 H 2.452408 6.815837 11.105904 6.150695 6.683694 44 H 8.043798 6.191538 6.756490 4.633568 3.130130 45 H 4.439173 8.714835 12.667203 7.041130 8.082001 46 H 4.898320 7.387791 10.111640 3.882524 5.892284 47 H 6.780115 10.858925 14.518252 8.493396 9.731971 48 H 7.108276 9.845932 12.367098 6.148692 8.027100 6 7 8 9 10 6 N 0.000000 7 N 5.130414 0.000000 8 N 6.980275 2.254773 0.000000 9 N 7.612600 10.698702 12.768821 0.000000 10 C 3.203520 2.980902 4.424094 10.334673 0.000000 11 C 2.491470 4.471303 5.864697 10.046304 1.558366 12 C 3.551500 2.430230 3.603360 10.354068 1.549000 13 C 4.652255 3.361872 4.203362 11.780549 1.536038 14 C 3.034562 5.407054 6.926107 10.128068 2.553835 15 C 1.297454 4.929528 6.487764 8.869614 2.547015 16 C 5.509521 4.205703 4.390079 12.886130 2.574283 17 C 5.475843 3.643986 4.509525 12.167823 2.548439 18 C 1.379295 6.027238 7.802881 6.864821 4.411319 19 C 6.842395 5.099850 4.860435 14.184483 3.864205 20 C 6.815351 4.634447 4.967496 13.524028 3.842684 21 C 6.049441 2.199936 1.323639 12.301743 3.533943 22 C 2.314179 6.502388 7.985314 7.766086 4.791727 23 C 7.380687 5.253376 5.111326 14.449864 4.328415 24 C 2.458250 6.739039 8.670093 5.389328 5.516189 25 C 6.440839 1.321879 1.355371 11.803530 4.085032 26 C 3.736045 7.974646 9.821670 4.831790 6.818996 27 C 2.841438 6.462326 8.566840 4.832301 5.547229 28 C 4.873873 8.821486 10.748226 3.509339 7.912322 29 C 4.224030 7.476201 9.610427 3.509752 6.841441 30 C 5.069688 8.600175 10.652786 2.595174 7.922893 31 C 6.470818 9.731227 11.799480 1.160002 9.244396 32 H 3.327965 4.961004 5.978793 10.940195 2.140744 33 H 2.964182 2.720437 4.198896 9.369023 2.164731 34 H 3.991406 3.305040 3.917086 10.998441 2.197746 35 H 2.808522 5.334668 7.110545 9.347432 2.830015 36 H 4.068644 5.512393 6.830454 11.091850 2.771330 37 H 3.274985 6.411618 7.883658 10.194409 3.500353 38 H 3.769552 1.992455 4.082282 9.653268 1.934935 39 H 5.247114 3.539383 4.825744 11.464116 2.713514 40 H 7.577890 5.922808 5.388342 15.027515 4.725740 41 H 7.554825 5.217769 5.568711 13.929969 4.711417 42 H 6.375461 3.227746 2.152861 12.897823 3.925031 43 H 3.356744 7.350517 8.732738 7.730685 5.807875 44 H 7.161976 2.101102 2.150413 12.002140 4.923945 45 H 4.091010 8.431148 10.131633 5.633758 7.126144 46 H 2.472606 5.647249 7.818196 5.649925 4.744657 47 H 5.836510 9.802500 11.669808 3.492125 8.900167 48 H 4.856449 7.560782 9.749220 3.492492 7.154478 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075412 0.000000 15 C 1.507534 2.900735 3.870976 2.495321 0.000000 16 C 3.166827 3.088447 1.393901 3.837518 4.492081 17 C 3.567255 3.638337 1.394849 3.628519 4.912768 18 C 3.672808 4.412000 5.890265 4.293291 2.217677 19 C 4.447708 4.387824 2.448947 4.860627 5.831851 20 C 4.744810 4.797879 2.438521 4.689566 6.168729 21 C 4.829820 2.528380 3.456448 6.032856 5.414217 22 C 3.915454 4.551353 6.182103 4.770529 2.436309 23 C 5.075542 5.073221 2.792477 5.193520 6.529442 24 C 4.941083 5.523971 7.021232 5.352798 3.585983 25 C 5.612394 3.475188 4.082790 6.531282 6.171788 26 C 6.160070 6.703447 8.326690 6.588508 4.722496 27 C 5.226073 5.710824 7.009155 5.442394 4.126575 28 C 7.353984 7.817173 9.424489 7.674119 5.972501 29 C 6.587463 6.981247 8.277667 6.710280 5.511264 30 C 7.538428 7.938906 9.403987 7.727838 6.302862 31 C 8.919135 9.262566 10.705734 9.041839 7.719960 32 H 1.093361 2.820313 2.635203 2.149332 2.110265 33 H 2.842340 1.091642 3.462462 4.184322 2.624642 34 H 2.746493 1.088993 2.863170 4.224694 3.072740 35 H 2.167598 4.191683 3.541376 1.090545 2.755717 36 H 2.171107 4.245502 2.704239 1.092562 3.447521 37 H 2.163664 4.706018 4.018005 1.092473 2.726277 38 H 3.224505 2.424311 2.713552 3.780875 3.754880 39 H 3.755007 3.880099 2.130443 3.634379 4.939089 40 H 5.160532 5.068037 3.424298 5.641042 6.474509 41 H 5.625923 5.705837 3.422496 5.392471 7.024419 42 H 4.988065 2.864140 3.752884 6.272103 5.569390 43 H 4.950296 5.421953 7.181674 5.813767 3.495942 44 H 6.467500 4.458298 4.880760 7.254568 7.021124 45 H 6.338525 6.921052 8.607439 6.861633 4.845920 46 H 4.583204 5.063689 6.148128 4.728072 3.726663 47 H 8.289259 8.742860 10.415736 8.629935 6.866035 48 H 7.054668 7.380794 8.513493 7.064896 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796807 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512659 4.146250 6.839453 4.231993 4.779344 22 C 6.655696 7.280753 1.367527 8.011140 8.550963 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900721 7.769914 1.475711 9.254225 9.142749 25 C 4.684836 4.171938 7.311845 5.296255 4.834831 26 C 9.124266 9.134442 2.510007 10.489531 10.501684 27 C 8.074010 7.529427 2.484058 9.380450 8.907531 28 C 10.313608 10.123244 3.780473 11.671557 11.503343 29 C 9.392829 8.694987 3.763681 10.681044 10.061432 30 C 10.435256 9.928398 4.269683 11.759950 11.305612 31 C 11.783008 11.147785 5.704832 13.092681 12.514531 32 H 2.751525 3.851425 4.310060 3.981732 4.821665 33 H 4.138271 4.472275 3.620168 5.461279 5.724229 34 H 2.923654 4.159917 4.699432 4.202544 5.157465 35 H 4.563967 3.834150 4.110206 5.585825 4.990172 36 H 3.375080 3.006843 5.356552 4.162091 3.855511 37 H 4.556872 4.632060 4.321599 5.525381 5.585750 38 H 3.997449 2.872093 4.913254 5.045402 4.186477 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413934 4.632972 7.091072 4.060354 5.146435 43 H 7.573004 8.317819 2.212378 8.918191 9.575198 44 H 5.569303 4.710960 8.037672 6.064283 5.265053 45 H 9.262123 9.535483 2.740316 10.628008 10.875577 46 H 7.297129 6.558675 2.673345 8.561399 7.928417 47 H 11.252926 11.158226 4.654763 12.618534 12.536042 48 H 9.718198 8.765730 4.630847 10.952560 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888203 0.000000 23 C 4.793368 8.844423 0.000000 24 C 7.843532 2.537865 9.783528 0.000000 25 C 2.091330 7.716203 5.337626 8.016072 0.000000 26 C 8.969233 3.031489 11.090754 1.400543 9.219354 27 C 7.912536 3.763498 9.721804 1.400290 7.723281 28 C 9.999792 4.411582 12.189340 2.421708 10.038483 29 C 9.060413 4.946477 10.952175 2.422041 8.678650 30 C 10.041804 5.207871 12.127890 2.794155 9.794247 31 C 11.273858 6.619064 13.399595 4.229327 10.874906 32 H 4.832753 4.221058 4.846770 5.693994 5.970476 33 H 3.238881 3.841736 6.110489 4.618095 3.884571 34 H 2.644494 4.519795 5.146231 5.958087 4.136264 35 H 6.343521 4.880737 5.735001 4.918791 6.513619 36 H 6.019825 5.791749 4.337310 6.413444 6.495760 37 H 6.910559 4.656934 5.955562 5.393403 7.551919 38 H 3.704531 5.656323 5.087190 5.589055 3.184290 39 H 4.595392 7.261740 3.369126 7.389945 4.182196 40 H 4.722701 8.516356 2.161401 9.973858 6.027018 41 H 5.583604 9.420756 2.144272 9.812068 5.308401 42 H 1.080324 6.936080 4.875504 8.214248 3.150689 43 H 7.627243 1.079887 9.814690 2.942654 8.520806 44 H 3.135597 8.553206 5.900970 8.606038 1.080414 45 H 9.184827 2.744473 11.344376 2.162216 9.659716 46 H 7.222739 4.025596 8.807580 2.146609 6.914313 47 H 10.899914 5.074692 13.184830 3.404349 11.001022 48 H 9.327821 5.884773 11.093451 3.405004 8.708143 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803784 6.149487 8.073727 7.527956 8.391101 33 H 5.758150 4.829222 6.832916 6.067880 6.966390 34 H 7.024224 6.363454 8.231566 7.673589 8.518291 35 H 6.212573 4.762621 7.163983 5.943197 7.049093 36 H 7.669865 6.423337 8.738992 7.662040 8.736735 37 H 6.492390 5.654748 7.606862 6.901368 7.786386 38 H 6.948536 5.178367 7.790324 6.254802 7.490024 39 H 8.782987 6.971434 9.664032 8.044325 9.336830 40 H 11.151145 10.207655 12.381905 11.535509 12.558999 41 H 11.193814 9.449397 12.122707 10.524670 11.819556 42 H 9.271613 8.449242 10.384345 9.654719 10.559039 43 H 2.929377 4.299333 4.257793 5.300017 5.282802 44 H 9.813086 8.162699 10.524940 8.998977 10.153833 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280812 3.311161 0.000000 34 H 9.882619 2.593372 1.778220 0.000000 35 H 8.298435 3.058451 4.284260 4.731337 0.000000 36 H 10.024447 2.492502 4.744049 4.530418 1.775870 37 H 9.105273 2.474290 4.898213 4.856636 1.774414 38 H 8.657082 4.034872 2.572958 3.479162 3.481828 39 H 10.487242 4.307473 4.508504 4.617103 3.520604 40 H 13.918446 4.511654 6.141415 4.677978 6.461221 41 H 12.964911 5.797731 6.571340 6.157237 5.546245 42 H 11.839323 4.756532 3.631925 2.540548 6.742440 43 H 6.622700 5.156361 4.672047 5.294026 5.938841 44 H 11.139332 6.907506 4.774858 5.187932 7.120441 45 H 4.583610 6.828089 6.012614 7.077001 6.644790 46 H 4.597284 5.590122 4.284319 5.828518 3.961165 47 H 2.675854 8.947502 7.747397 9.089528 8.164022 48 H 2.675816 8.060173 6.518707 8.176667 6.188539 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980327 4.815875 0.000000 39 H 3.153433 4.692150 2.393190 0.000000 40 H 4.969700 6.178737 6.022916 4.948357 0.000000 41 H 4.520723 6.287311 4.733354 2.493876 4.298097 42 H 6.245866 7.042955 4.521947 5.253635 4.319453 43 H 6.830308 5.623529 6.644808 8.319554 9.356143 44 H 7.183505 8.308042 3.708114 4.556719 6.825984 45 H 7.949686 6.654999 7.500371 9.294675 11.201852 46 H 5.632007 5.100469 4.219863 5.944617 9.440912 47 H 9.706857 8.492758 8.836557 10.724852 13.291618 48 H 7.932537 7.349137 6.310280 8.009607 11.864311 41 42 43 44 45 41 H 0.000000 42 H 6.041434 0.000000 43 H 10.463958 7.607160 0.000000 44 H 5.538935 4.166622 9.360795 0.000000 45 H 11.637311 9.365318 2.295161 10.335182 0.000000 46 H 8.426302 7.828701 4.766035 7.323636 4.294959 47 H 13.175708 11.237863 4.714511 11.497745 2.454780 48 H 10.460246 10.015686 6.315949 8.905267 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8965664697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544506447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000004 -0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3121 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003385 -0.000002452 2 9 0.000000351 -0.000002265 -0.000000353 3 9 -0.000000411 0.000002035 0.000000457 4 8 -0.000000455 0.000001644 0.000000607 5 7 -0.000000110 -0.000000886 0.000003296 6 7 0.000000045 -0.000000597 -0.000001418 7 7 0.000000141 0.000000525 0.000003961 8 7 0.000000451 -0.000001027 0.000005656 9 7 -0.000000596 0.000001930 -0.000000483 10 6 0.000000029 0.000000002 0.000000312 11 6 0.000000029 -0.000000280 -0.000001737 12 6 0.000000362 -0.000001326 0.000001360 13 6 -0.000000170 0.000000747 -0.000000009 14 6 -0.000000279 0.000001100 -0.000003217 15 6 0.000000231 -0.000001232 -0.000001850 16 6 0.000000275 -0.000000521 0.000000122 17 6 -0.000000347 0.000002476 0.000000699 18 6 0.000000170 -0.000001350 -0.000001794 19 6 -0.000000108 -0.000000129 -0.000000069 20 6 -0.000000502 0.000002848 0.000000687 21 6 0.000000459 -0.000001577 0.000004296 22 6 0.000000680 -0.000003420 -0.000002177 23 6 -0.000000147 0.000001607 0.000000469 24 6 0.000000195 -0.000000887 -0.000001571 25 6 -0.000000078 0.000000661 0.000005878 26 6 0.000000276 -0.000001768 -0.000002193 27 6 -0.000000189 0.000000994 -0.000000893 28 6 -0.000000064 -0.000001153 -0.000001733 29 6 -0.000000325 0.000001516 -0.000000445 30 6 -0.000000184 0.000000682 -0.000001108 31 6 0.000000142 0.000001391 -0.000000956 32 1 0.000000227 -0.000001435 -0.000002139 33 1 0.000000330 -0.000001462 0.000001687 34 1 0.000000393 -0.000002565 0.000001069 35 1 -0.000000449 0.000002187 -0.000002700 36 1 -0.000000388 0.000001738 -0.000003081 37 1 -0.000000209 0.000000696 -0.000004505 38 1 -0.000000251 0.000001905 0.000001893 39 1 -0.000000536 0.000003382 0.000000796 40 1 0.000000226 -0.000001168 -0.000000159 41 1 -0.000000741 0.000004255 0.000000968 42 1 0.000000505 -0.000002811 0.000003784 43 1 0.000000766 -0.000004369 -0.000002358 44 1 -0.000000148 0.000001620 0.000006632 45 1 0.000000477 -0.000003135 -0.000002574 46 1 -0.000000293 0.000001662 -0.000000457 47 1 0.000000329 -0.000001852 -0.000002159 48 1 -0.000000510 0.000002999 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 RMS 0.000001829 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 0.000000065 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -5.91D-11 DEPred=-5.15D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.36173046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58319264D-03 Quartic linear search produced a step of -0.14975. Iteration 1 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 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0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02398 D103 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 -0.00000 0.00000 0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 -0.00000 0.00000 0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.627840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700882 2.596251 2 9 0 -3.549676 -1.000754 1.766267 3 9 0 -6.991788 -0.957077 -1.399299 4 8 0 -0.814823 0.236780 -1.265385 5 7 0 -2.119581 2.019193 0.700781 6 7 0 1.555879 -1.052529 0.249818 7 7 0 -1.849184 2.725836 -0.421461 8 7 0 -3.659175 3.572171 0.623362 9 7 0 8.633507 0.989660 -1.670684 10 6 0 -1.514224 -0.222244 -0.134403 11 6 0 -0.878658 -1.580655 0.289015 12 6 0 -1.367559 0.817610 1.004277 13 6 0 -2.998774 -0.433037 -0.467702 14 6 0 -0.818999 -2.561782 -0.886266 15 6 0 0.489607 -1.408119 0.897899 16 6 0 -3.943030 -0.806597 0.487177 17 6 0 -3.470915 -0.247080 -1.766973 18 6 0 2.659174 -0.984096 1.074750 19 6 0 -5.286094 -0.988996 0.207888 20 6 0 -4.810045 -0.419440 -2.100337 21 6 0 -3.204246 2.529787 1.300484 22 6 0 2.417778 -1.300080 2.383189 23 6 0 -5.695327 -0.787497 -1.100861 24 6 0 3.954255 -0.573955 0.498318 25 6 0 -2.799541 3.644632 -0.422013 26 6 0 5.152424 -0.726644 1.207259 27 6 0 3.990780 -0.017044 -0.785944 28 6 0 6.357908 -0.324118 0.655494 29 6 0 5.190855 0.386985 -1.349302 30 6 0 6.380034 0.235804 -0.627378 31 6 0 7.626270 0.652430 -1.204472 32 1 0 -1.530051 -1.997428 1.061948 33 1 0 -0.313462 1.081790 1.108066 34 1 0 -1.735776 0.429440 1.952774 35 1 0 -0.160516 -2.178900 -1.666709 36 1 0 -1.815205 -2.714688 -1.308030 37 1 0 -0.436358 -3.526937 -0.546328 38 1 0 -1.012987 1.183526 -1.365885 39 1 0 -2.758175 0.034133 -2.532321 40 1 0 -5.982967 -1.275855 0.984906 41 1 0 -5.163922 -0.272648 -3.113432 42 1 0 -3.613671 2.120694 2.212687 43 1 0 3.102710 -1.306885 3.218041 44 1 0 -2.867080 4.390575 -1.200666 45 1 0 5.152885 -1.174191 2.194837 46 1 0 3.064539 0.097230 -1.336306 47 1 0 7.280871 -0.447138 1.210450 48 1 0 5.210550 0.819836 -2.343007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599728 4.266360 6.292704 0.000000 5 N 5.073780 3.507208 6.083331 2.957228 0.000000 6 N 2.560109 5.326255 8.705820 3.094896 4.811221 7 N 5.960530 4.643845 6.400499 2.824449 1.353472 8 N 7.159357 4.714856 5.975915 4.773105 2.188169 9 N 9.347973 12.814224 15.748437 9.486940 11.059507 10 C 3.851017 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106910 6.372567 2.392343 3.829927 12 C 3.663072 2.940869 6.368567 2.407125 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855130 14 C 3.920843 4.114528 6.398563 2.824128 5.019519 15 C 1.745011 4.151604 7.839122 3.014470 4.311982 16 C 5.234335 1.352219 3.588365 3.734407 3.369819 17 C 6.251443 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247263 9.963068 4.362960 5.656510 19 C 6.542724 2.333202 2.343813 4.864702 4.395332 20 C 7.400212 4.108172 2.353828 4.133954 4.586043 21 C 5.943033 3.577848 5.813133 4.189380 1.340465 22 C 1.715535 6.006721 10.147158 5.111139 5.868194 23 C 7.497856 3.587439 1.341132 4.989542 4.889722 24 C 3.981576 7.622259 11.115916 5.148984 6.607336 25 C 7.097807 5.189498 6.301250 4.032845 2.089274 26 C 4.705541 8.724343 12.422927 6.530711 7.789621 27 C 4.968968 8.021218 11.039776 4.836125 6.610078 28 C 6.079533 9.992591 13.521730 7.446639 8.795509 29 C 6.287215 9.382402 12.256663 6.008141 7.765914 30 C 6.759386 10.288719 13.447098 7.223089 8.785667 31 C 8.190409 11.681613 14.707688 8.451540 10.023954 32 H 2.775224 2.359727 6.080349 3.304500 4.075688 33 H 3.334299 3.904267 7.419157 2.568788 2.075252 34 H 3.346360 2.317429 6.386274 3.352882 2.059637 35 H 4.388042 4.965859 6.944828 2.534697 5.202589 36 H 4.787519 3.923934 5.467589 3.116689 5.151466 37 H 3.827488 4.628439 7.092630 3.850435 5.928582 38 H 5.212851 4.584347 6.350539 0.972470 2.488774 39 H 6.458630 4.491695 4.493296 2.328693 3.847234 40 H 6.949124 2.570430 2.608405 5.836231 5.085649 41 H 8.353040 5.191088 2.597650 4.752837 5.391546 42 H 5.823244 3.153859 5.825015 4.845582 2.128019 43 H 2.452409 6.815835 11.105903 6.150697 6.683691 44 H 8.043798 6.191531 6.756482 4.633569 3.130130 45 H 4.439174 8.714834 12.667203 7.041130 8.081997 46 H 4.898319 7.387785 10.111638 3.882518 5.892263 47 H 6.780115 10.858921 14.518251 8.493395 9.731960 48 H 7.108275 9.845925 12.367095 6.148686 8.027075 6 7 8 9 10 6 N 0.000000 7 N 5.130410 0.000000 8 N 6.980270 2.254773 0.000000 9 N 7.612600 10.698676 12.768791 0.000000 10 C 3.203518 2.980902 4.424094 10.334666 0.000000 11 C 2.491470 4.471304 5.864697 10.046304 1.558366 12 C 3.551495 2.430230 3.603360 10.354050 1.549000 13 C 4.652255 3.361871 4.203361 11.780544 1.536038 14 C 3.034564 5.407054 6.926107 10.128076 2.553835 15 C 1.297454 4.929527 6.487762 8.869615 2.547015 16 C 5.509521 4.205698 4.390071 12.886124 2.574282 17 C 5.475842 3.643987 4.509525 12.167819 2.548439 18 C 1.379295 6.027233 7.802875 6.864821 4.411317 19 C 6.842396 5.099844 4.860425 14.184478 3.864204 20 C 6.815352 4.634446 4.967494 13.524026 3.842684 21 C 6.049436 2.199937 1.323639 12.301716 3.533942 22 C 2.314179 6.502386 7.985310 7.766085 4.791726 23 C 7.380688 5.253372 5.111318 14.449860 4.328415 24 C 2.458250 6.739029 8.670081 5.389329 5.516185 25 C 6.440835 1.321879 1.355371 11.803501 4.085033 26 C 3.736045 7.974638 9.821660 4.831790 6.818993 27 C 2.841439 6.462307 8.566820 4.832301 5.547223 28 C 4.873873 8.821474 10.748211 3.509340 7.912318 29 C 4.224030 7.476179 9.610402 3.509752 6.841434 30 C 5.069689 8.600156 10.652765 2.595174 7.922887 31 C 6.470819 9.731205 11.799455 1.160001 9.244390 32 H 3.327965 4.961006 5.978793 10.940196 2.140744 33 H 2.964177 2.720437 4.198896 9.369002 2.164732 34 H 3.991401 3.305040 3.917085 10.998424 2.197746 35 H 2.808523 5.334668 7.110545 9.347440 2.830015 36 H 4.068645 5.512392 6.830454 11.091858 2.771330 37 H 3.274989 6.411618 7.883658 10.194424 3.500353 38 H 3.769551 1.992456 4.082283 9.653256 1.934936 39 H 5.247113 3.539387 4.825748 11.464113 2.713513 40 H 7.577891 5.922801 5.388329 15.027510 4.725740 41 H 7.554825 5.217768 5.568710 13.929967 4.711417 42 H 6.375456 3.227746 2.152861 12.897797 3.925031 43 H 3.356744 7.350515 8.732734 7.730683 5.807875 44 H 7.161973 2.101102 2.150413 12.002110 4.923946 45 H 4.091009 8.431145 10.131628 5.633759 7.126142 46 H 2.472608 5.647228 7.818173 5.649925 4.744650 47 H 5.836510 9.802489 11.669795 3.492126 8.900163 48 H 4.856450 7.560755 9.749190 3.492491 7.154470 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837525 4.492082 17 C 3.567255 3.638337 1.394849 3.628519 4.912768 18 C 3.672808 4.411994 5.890264 4.293293 2.217677 19 C 4.447711 4.387822 2.448947 4.860635 5.831853 20 C 4.744811 4.797878 2.438521 4.689568 6.168729 21 C 4.829819 2.528380 3.456447 6.032856 5.414215 22 C 3.915454 4.551350 6.182102 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193526 6.529443 24 C 4.941083 5.523962 7.021230 5.352801 3.585983 25 C 5.612395 3.475188 4.082789 6.531283 6.171787 26 C 6.160070 6.703439 8.326688 6.588510 4.722496 27 C 5.226073 5.710809 7.009151 5.442401 4.126575 28 C 7.353984 7.817163 9.424486 7.674122 5.972501 29 C 6.587464 6.981230 8.277662 6.710288 5.511264 30 C 7.538429 7.938891 9.403982 7.727845 6.302862 31 C 8.919136 9.262550 10.705730 9.041847 7.719960 32 H 1.093361 2.820314 2.635203 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184322 2.624641 34 H 2.746493 1.088993 2.863169 4.224694 3.072738 35 H 2.167598 4.191681 3.541379 1.090545 2.755717 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726278 38 H 3.224505 2.424311 2.713551 3.780873 3.754881 39 H 3.755005 3.880100 2.130443 3.634374 4.939088 40 H 5.160537 5.068034 3.424298 5.641052 6.474511 41 H 5.625923 5.705836 3.422496 5.392472 7.024419 42 H 4.988065 2.864140 3.752882 6.272104 5.569388 43 H 4.950297 5.421950 7.181673 5.813769 3.495943 44 H 6.467500 4.458298 4.880760 7.254568 7.021124 45 H 6.338524 6.921048 8.607437 6.861633 4.845919 46 H 4.583205 5.063672 6.148123 4.728080 3.726663 47 H 8.289259 8.742851 10.415733 8.629938 6.866035 48 H 7.054669 7.380775 8.513487 7.064906 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796806 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512652 4.146250 6.839446 4.231984 4.779342 22 C 6.655695 7.280753 1.367527 8.011140 8.550963 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900719 7.769912 1.475711 9.254224 9.142748 25 C 4.684830 4.171940 7.311839 5.296247 4.834830 26 C 9.124264 9.134441 2.510007 10.489529 10.501683 27 C 8.074006 7.529424 2.484058 9.380447 8.907529 28 C 10.313605 10.123242 3.780473 11.671555 11.503341 29 C 9.392824 8.694983 3.763681 10.681040 10.061430 30 C 10.435252 9.928395 4.269683 11.759946 11.305610 31 C 11.783003 11.147782 5.704833 13.092677 12.514529 32 H 2.751529 3.851424 4.310060 3.981735 4.821665 33 H 4.138269 4.472276 3.620161 5.461277 5.724229 34 H 2.923651 4.159917 4.699425 4.202541 5.157464 35 H 4.563973 3.834152 4.110207 5.585833 4.990176 36 H 3.375088 3.006841 5.356553 4.162102 3.855513 37 H 4.556878 4.632060 4.321603 5.525390 5.585752 38 H 3.997446 2.872092 4.913253 5.045399 4.186474 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413927 4.632972 7.091065 4.060344 5.146432 43 H 7.573002 8.317818 2.212378 8.918190 9.575197 44 H 5.569298 4.710962 8.037667 6.064275 5.265051 45 H 9.262122 9.535481 2.740315 10.628008 10.875576 46 H 7.297124 6.558672 2.673345 8.561395 7.928415 47 H 11.252924 11.158224 4.654763 12.618532 12.536041 48 H 9.718192 8.765726 4.630847 10.952555 10.099852 21 22 23 24 25 21 C 0.000000 22 C 6.888199 0.000000 23 C 4.793362 8.844423 0.000000 24 C 7.843521 2.537865 9.783527 0.000000 25 C 2.091330 7.716201 5.337619 8.016061 0.000000 26 C 8.969223 3.031489 11.090753 1.400543 9.219345 27 C 7.912517 3.763498 9.721802 1.400290 7.723262 28 C 9.999778 4.411582 12.189338 2.421708 10.038469 29 C 9.060391 4.946476 10.952172 2.422041 8.678626 30 C 10.041784 5.207871 12.127888 2.794155 9.794226 31 C 11.273835 6.619063 13.399592 4.229328 10.874882 32 H 4.832753 4.221058 4.846772 5.693994 5.970477 33 H 3.238881 3.841734 6.110487 4.618083 3.884570 34 H 2.644493 4.519791 5.146229 5.958078 4.136263 35 H 6.343520 4.880738 5.735008 4.918793 6.513620 36 H 6.019825 5.791750 4.337318 6.413447 6.495760 37 H 6.910559 4.656937 5.955568 5.393410 7.551920 38 H 3.704531 5.656325 5.087187 5.589051 3.184291 39 H 4.595395 7.261739 3.369126 7.389943 4.182202 40 H 4.722689 8.516356 2.161401 9.973857 6.027008 41 H 5.583603 9.420756 2.144272 9.812067 5.308401 42 H 1.080324 6.936076 4.875497 8.214237 3.150689 43 H 7.627239 1.079887 9.814690 2.942653 8.520803 44 H 3.135597 8.553205 5.900964 8.606028 1.080414 45 H 9.184822 2.744473 11.344376 2.162216 9.659712 46 H 7.222718 4.025595 8.807577 2.146609 6.914291 47 H 10.899902 5.074692 13.184829 3.404349 11.001010 48 H 9.327794 5.884772 11.093448 3.405004 8.708114 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527956 8.391102 33 H 5.758141 4.829204 6.832904 6.067859 6.966372 34 H 7.024216 6.363440 8.231555 7.673573 8.518277 35 H 6.212573 4.762628 7.163986 5.943205 7.049099 36 H 7.669867 6.423342 8.738995 7.662046 8.736741 37 H 6.492395 5.654760 7.606870 6.901382 7.786397 38 H 6.948533 5.178358 7.790318 6.254791 7.490015 39 H 8.782984 6.971431 9.664030 8.044322 9.336827 40 H 11.151144 10.207651 12.381903 11.535505 12.558995 41 H 11.193814 9.449397 12.122706 10.524669 11.819556 42 H 9.271604 8.449224 10.384331 9.654697 10.559020 43 H 2.929377 4.299331 4.257792 5.300015 5.282801 44 H 9.813077 8.162680 10.524926 8.998953 10.153812 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280793 3.311163 0.000000 34 H 9.882603 2.593374 1.778220 0.000000 35 H 8.298442 3.058451 4.284258 4.731336 0.000000 36 H 10.024454 2.492503 4.744049 4.530419 1.775871 37 H 9.105286 2.474291 4.898213 4.856637 1.774414 38 H 8.657072 4.034873 2.572959 3.479162 3.481826 39 H 10.487239 4.307470 4.508505 4.617104 3.520601 40 H 13.918441 4.511659 6.141413 4.677974 6.461230 41 H 12.964911 5.797731 6.571340 6.157236 5.546248 42 H 11.839301 4.756533 3.631926 2.540548 6.742440 43 H 6.622698 5.156362 4.672045 5.294022 5.938841 44 H 11.139306 6.907508 4.774858 5.187931 7.120442 45 H 4.583610 6.828089 6.012610 7.076996 6.644788 46 H 4.597285 5.590122 4.284297 5.828502 3.961175 47 H 2.675855 8.947502 7.747387 9.089519 8.164024 48 H 2.675816 8.060173 6.518683 8.176649 6.188549 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815874 0.000000 39 H 3.153426 4.692145 2.393190 0.000000 40 H 4.969712 6.178748 6.022913 4.948357 0.000000 41 H 4.520723 6.287311 4.733352 2.493877 4.298097 42 H 6.245867 7.042956 4.521948 5.253638 4.319440 43 H 6.830309 5.623532 6.644809 8.319553 9.356142 44 H 7.183505 8.308043 3.708116 4.556726 6.825974 45 H 7.949685 6.655001 7.500371 9.294673 11.201852 46 H 5.632014 5.100483 4.219850 5.944613 9.440908 47 H 9.706860 8.492765 8.836552 10.724850 13.291616 48 H 7.932545 7.349153 6.310266 8.009603 11.864306 41 42 43 44 45 41 H 0.000000 42 H 6.041433 0.000000 43 H 10.463957 7.607155 0.000000 44 H 5.538936 4.166622 9.360792 0.000000 45 H 11.637311 9.365313 2.295162 10.335179 0.000000 46 H 8.426301 7.828681 4.766033 7.323614 4.294959 47 H 13.175707 11.237850 4.714511 11.497733 2.454781 48 H 10.460245 10.015660 6.315947 8.905236 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971511963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550353535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000003570 -0.000002338 2 9 0.000000398 -0.000002292 -0.000000367 3 9 -0.000000380 0.000002016 0.000000462 4 8 -0.000000267 0.000001769 0.000000625 5 7 0.000000084 -0.000000961 0.000003242 6 7 -0.000000030 -0.000000435 -0.000001634 7 7 0.000000096 0.000000628 0.000004208 8 7 0.000000283 -0.000000769 0.000005731 9 7 -0.000000315 0.000001883 -0.000000603 10 6 -0.000000045 0.000000185 0.000000202 11 6 0.000000026 -0.000000369 -0.000001816 12 6 0.000000334 -0.000001350 0.000001497 13 6 -0.000000144 0.000000694 0.000000311 14 6 -0.000000269 0.000001161 -0.000003081 15 6 0.000000219 -0.000001202 -0.000001872 16 6 0.000000161 -0.000000528 -0.000000067 17 6 -0.000000416 0.000002441 0.000000589 18 6 0.000000250 -0.000001562 -0.000001782 19 6 -0.000000053 -0.000000190 -0.000000035 20 6 -0.000000495 0.000002894 0.000000679 21 6 0.000000451 -0.000001657 0.000004275 22 6 0.000000504 -0.000003198 -0.000002128 23 6 -0.000000211 0.000001555 0.000000472 24 6 0.000000110 -0.000000807 -0.000001572 25 6 -0.000000045 0.000000560 0.000005578 26 6 0.000000295 -0.000001790 -0.000002075 27 6 -0.000000183 0.000000952 -0.000000814 28 6 0.000000141 -0.000001009 -0.000001928 29 6 -0.000000153 0.000001566 -0.000000523 30 6 -0.000000064 0.000000617 -0.000001082 31 6 -0.000000438 0.000001356 -0.000000714 32 1 0.000000186 -0.000001429 -0.000002184 33 1 0.000000290 -0.000001479 0.000001632 34 1 0.000000467 -0.000002587 0.000001083 35 1 -0.000000452 0.000002188 -0.000002725 36 1 -0.000000375 0.000001749 -0.000003069 37 1 -0.000000209 0.000000701 -0.000004478 38 1 -0.000000238 0.000001799 0.000001931 39 1 -0.000000616 0.000003439 0.000000821 40 1 0.000000225 -0.000001198 -0.000000184 41 1 -0.000000729 0.000004266 0.000000968 42 1 0.000000550 -0.000002884 0.000003761 43 1 0.000000724 -0.000004395 -0.000002351 44 1 -0.000000150 0.000001653 0.000006628 45 1 0.000000477 -0.000003085 -0.000002611 46 1 -0.000000319 0.000001628 -0.000000485 47 1 0.000000259 -0.000001838 -0.000002169 48 1 -0.000000519 0.000002885 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000051 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 4.27D-11 DEPred=-8.63D-12 R=-4.95D+00 Trust test=-4.95D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.46901787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58319266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 -0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 -0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13886 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 0.00000 0.00000 0.00000 0.00000 1.35557 D8 3.03746 -0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 -0.00000 0.00000 0.00000 0.00000 -1.02788 D11 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0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 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 0.000034 0.000004 NO Predicted change in Energy=-1.757129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700849 2.596255 2 9 0 -3.549680 -1.000781 1.766256 3 9 0 -6.991775 -0.957119 -1.399329 4 8 0 -0.814823 0.236816 -1.265368 5 7 0 -2.119611 2.019200 0.700803 6 7 0 1.555885 -1.052508 0.249820 7 7 0 -1.849213 2.725853 -0.421432 8 7 0 -3.659218 3.572165 0.623385 9 7 0 8.633535 0.989570 -1.670714 10 6 0 -1.514228 -0.222225 -0.134394 11 6 0 -0.878653 -1.580633 0.289017 12 6 0 -1.367580 0.817622 1.004295 13 6 0 -2.998775 -0.433030 -0.467703 14 6 0 -0.818986 -2.561753 -0.886270 15 6 0 0.489612 -1.408093 0.897901 16 6 0 -3.943031 -0.806614 0.487166 17 6 0 -3.470911 -0.247064 -1.766975 18 6 0 2.659180 -0.984075 1.074752 19 6 0 -5.286090 -0.989031 0.207867 20 6 0 -4.810037 -0.419440 -2.100348 21 6 0 -3.204284 2.529780 1.300503 22 6 0 2.417782 -1.300050 2.383193 23 6 0 -5.695318 -0.787523 -1.100881 24 6 0 3.954264 -0.573950 0.498316 25 6 0 -2.799579 3.644640 -0.421985 26 6 0 5.152430 -0.726622 1.207268 27 6 0 3.990798 -0.017076 -0.785961 28 6 0 6.357918 -0.324118 0.655495 29 6 0 5.190877 0.386931 -1.349326 30 6 0 6.380052 0.235765 -0.627393 31 6 0 7.626293 0.652365 -1.204495 32 1 0 -1.530043 -1.997416 1.061946 33 1 0 -0.313486 1.081811 1.108092 34 1 0 -1.735798 0.429441 1.952787 35 1 0 -0.160509 -2.178860 -1.666713 36 1 0 -1.815192 -2.714668 -1.308033 37 1 0 -0.436334 -3.526906 -0.546338 38 1 0 -1.012996 1.183561 -1.365861 39 1 0 -2.758172 0.034168 -2.532316 40 1 0 -5.982963 -1.275910 0.984878 41 1 0 -5.163910 -0.272641 -3.113444 42 1 0 -3.613710 2.120677 2.212701 43 1 0 3.102712 -1.306855 3.218046 44 1 0 -2.867121 4.390588 -1.200633 45 1 0 5.152885 -1.174140 2.194859 46 1 0 3.064560 0.097185 -1.336331 47 1 0 7.280878 -0.447126 1.210459 48 1 0 5.210578 0.819751 -2.343044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599719 4.266360 6.292707 0.000000 5 N 5.073773 3.507216 6.083339 2.957227 0.000000 6 N 2.560109 5.326260 8.705819 3.094900 4.811242 7 N 5.960520 4.643852 6.400509 2.824446 1.353472 8 N 7.159352 4.714868 5.975929 4.773104 2.188169 9 N 9.347974 12.814250 15.748447 9.486961 11.059584 10 C 3.851013 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106904 6.372562 2.392343 3.829927 12 C 3.663065 2.940873 6.368570 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419629 2.855130 14 C 3.920847 4.114514 6.398548 2.824132 5.019518 15 C 1.745011 4.151605 7.839120 3.014466 4.311986 16 C 5.234335 1.352219 3.588365 3.734408 3.369825 17 C 6.251443 3.613587 3.610516 2.746006 3.612740 18 C 2.534319 6.247272 9.963069 4.362962 5.656531 19 C 6.542724 2.333202 2.343813 4.864704 4.395341 20 C 7.400211 4.108172 2.353828 4.133956 4.586044 21 C 5.943029 3.577860 5.813145 4.189379 1.340465 22 C 1.715535 6.006727 10.147159 5.111133 5.868201 23 C 7.497856 3.587439 1.341132 4.989545 4.889728 24 C 3.981577 7.622273 11.115919 5.148992 6.607374 25 C 7.097798 5.189507 6.301262 4.032842 2.089274 26 C 4.705540 8.724354 12.422930 6.530716 7.789649 27 C 4.968970 8.021240 11.039783 4.836144 6.610143 28 C 6.079533 9.992605 13.521734 7.446649 8.795550 29 C 6.287218 9.382427 12.256671 6.008163 7.765988 30 C 6.759387 10.288740 13.447105 7.223105 8.785728 31 C 8.190410 11.681637 14.707696 8.451558 10.024024 32 H 2.775225 2.359718 6.080346 3.304500 4.075686 33 H 3.334288 3.904269 7.419160 2.568787 2.075252 34 H 3.346357 2.317433 6.386277 3.352882 2.059638 35 H 4.388049 4.965846 6.944807 2.534699 5.202588 36 H 4.787521 3.923915 5.467571 3.116699 5.151465 37 H 3.827493 4.628426 7.092617 3.850437 5.928581 38 H 5.212841 4.584350 6.350546 0.972470 2.488773 39 H 6.458629 4.491695 4.493296 2.328697 3.847229 40 H 6.949125 2.570430 2.608405 5.836233 5.085660 41 H 8.353039 5.191087 2.597651 4.752840 5.391546 42 H 5.823242 3.153872 5.825025 4.845582 2.128019 43 H 2.452408 6.815842 11.105906 6.150691 6.683698 44 H 8.043789 6.191540 6.756495 4.633566 3.130130 45 H 4.439172 8.714838 12.667205 7.041130 8.082007 46 H 4.898322 7.387810 10.111647 3.882544 5.892341 47 H 6.780114 10.858933 14.518255 8.493402 9.731994 48 H 7.108278 9.845954 12.367105 6.148712 8.027164 6 7 8 9 10 6 N 0.000000 7 N 5.130428 0.000000 8 N 6.980290 2.254773 0.000000 9 N 7.612599 10.698757 12.768887 0.000000 10 C 3.203527 2.980901 4.424094 10.334690 0.000000 11 C 2.491470 4.471303 5.864697 10.046303 1.558366 12 C 3.551516 2.430230 3.603360 10.354108 1.549000 13 C 4.652259 3.361871 4.203361 11.780563 1.536038 14 C 3.034556 5.407054 6.926105 10.128050 2.553835 15 C 1.297454 4.929529 6.487767 8.869614 2.547016 16 C 5.509525 4.205704 4.390081 12.886145 2.574282 17 C 5.475845 3.643985 4.509522 12.167832 2.548439 18 C 1.379296 6.027250 7.802898 6.864822 4.411325 19 C 6.842398 5.099853 4.860440 14.184495 3.864204 20 C 6.815352 4.634447 4.967496 13.524035 3.842684 21 C 6.049457 2.199936 1.323639 12.301802 3.533942 22 C 2.314179 6.502389 7.985319 7.766087 4.791727 23 C 7.380688 5.253379 5.111329 14.449873 4.328415 24 C 2.458250 6.739065 8.670122 5.389329 5.516198 25 C 6.440853 1.321879 1.355371 11.803594 4.085031 26 C 3.736046 7.974663 9.821691 4.831790 6.819003 27 C 2.841436 6.462374 8.566893 4.832301 5.547246 28 C 4.873874 8.821514 10.748259 3.509339 7.912332 29 C 4.224028 7.476257 9.610488 3.509752 6.841459 30 C 5.069688 8.600219 10.652838 2.595174 7.922907 31 C 6.470818 9.731278 11.799540 1.160002 9.244412 32 H 3.327965 4.961003 5.978792 10.940193 2.140744 33 H 2.964203 2.720437 4.198896 9.369069 2.164731 34 H 3.991422 3.305040 3.917086 10.998481 2.197746 35 H 2.808518 5.334666 7.110542 9.347416 2.830014 36 H 4.068641 5.512394 6.830452 11.091835 2.771332 37 H 3.274973 6.411617 7.883657 10.194376 3.500353 38 H 3.769559 1.992454 4.082281 9.653296 1.934936 39 H 5.247116 3.539379 4.825739 11.464124 2.713515 40 H 7.577892 5.922812 5.388349 15.027528 4.725740 41 H 7.554825 5.217769 5.568709 13.929973 4.711417 42 H 6.375478 3.227746 2.152861 12.897881 3.925031 43 H 3.356744 7.350518 8.732743 7.730688 5.807875 44 H 7.161989 2.101102 2.150413 12.002207 4.923944 45 H 4.091013 8.431152 10.131639 5.633757 7.126147 46 H 2.472604 5.647309 7.818258 5.649925 4.744678 47 H 5.836511 9.802522 11.669835 3.492125 8.900174 48 H 4.856447 7.560852 9.749296 3.492492 7.154500 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910930 3.075409 0.000000 15 C 1.507534 2.900739 3.870977 2.495321 0.000000 16 C 3.166825 3.088448 1.393901 3.837512 4.492082 17 C 3.567255 3.638337 1.394849 3.628517 4.912768 18 C 3.672808 4.412015 5.890269 4.293287 2.217677 19 C 4.447705 4.387825 2.448947 4.860619 5.831852 20 C 4.744809 4.797879 2.438521 4.689561 6.168728 21 C 4.829820 2.528380 3.456447 6.032855 5.414221 22 C 3.915454 4.551357 6.182104 4.770529 2.436309 23 C 5.075540 5.073222 2.792477 5.193512 6.529441 24 C 4.941083 5.523994 7.021239 5.352790 3.585984 25 C 5.612393 3.475188 4.082789 6.531281 6.171789 26 C 6.160071 6.703463 8.326695 6.588506 4.722497 27 C 5.226072 5.710862 7.009167 5.442376 4.126575 28 C 7.353985 7.817196 9.424496 7.674112 5.972502 29 C 6.587462 6.981288 8.277680 6.710261 5.511264 30 C 7.538428 7.938940 9.403998 7.727824 6.302862 31 C 8.919134 9.262603 10.705747 9.041823 7.719959 32 H 1.093361 2.820311 2.635204 2.149331 2.110265 33 H 2.842342 1.091642 3.462463 4.184324 2.624646 34 H 2.746494 1.088993 2.863169 4.224694 3.072746 35 H 2.167598 4.191683 3.541370 1.090545 2.755718 36 H 2.171107 4.245502 2.704236 1.092562 3.447521 37 H 2.163664 4.706018 4.018004 1.092473 2.726275 38 H 3.224505 2.424310 2.713553 3.780876 3.754879 39 H 3.755009 3.880099 2.130444 3.634380 4.939089 40 H 5.160530 5.068039 3.424298 5.641033 6.474509 41 H 5.625923 5.705836 3.422496 5.392467 7.024418 42 H 4.988066 2.864140 3.752883 6.272102 5.569396 43 H 4.950296 5.421956 7.181675 5.813768 3.495943 44 H 6.467499 4.458298 4.880759 7.254566 7.021125 45 H 6.338527 6.921057 8.607441 6.861638 4.845921 46 H 4.583203 5.063736 6.148143 4.728047 3.726662 47 H 8.289260 8.742878 10.415742 8.629931 6.866035 48 H 7.054666 7.380843 8.513509 7.064871 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630681 6.796809 0.000000 19 C 1.383869 2.783054 7.992423 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512661 4.146248 6.839470 4.231997 4.779344 22 C 6.655699 7.280753 1.367527 8.011143 8.550963 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900729 7.769918 1.475711 9.254232 9.142752 25 C 4.684837 4.171935 7.311859 5.296258 4.834831 26 C 9.124272 9.134446 2.510007 10.489535 10.501687 27 C 8.074023 7.529434 2.484058 9.380460 8.907536 28 C 10.313616 10.123249 3.780474 11.671564 11.503346 29 C 9.392844 8.694996 3.763681 10.681056 10.061439 30 C 10.435268 9.928406 4.269683 11.759960 11.305617 31 C 11.783021 11.147793 5.704833 13.092692 12.514537 32 H 2.751525 3.851428 4.310059 3.981731 4.821667 33 H 4.138271 4.472275 3.620185 5.461280 5.724230 34 H 2.923654 4.159916 4.699448 4.202545 5.157465 35 H 4.563959 3.834143 4.110205 5.585815 4.990162 36 H 3.375071 3.006843 5.356549 4.162080 3.855507 37 H 4.556868 4.632060 4.321589 5.525376 5.585748 38 H 3.997450 2.872094 4.913259 5.045404 4.186479 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647536 1.082441 3.409973 41 H 3.839279 2.163302 8.902126 3.399889 1.083115 42 H 3.413936 4.632970 7.091091 4.060356 5.146433 43 H 7.573007 8.317819 2.212378 8.918195 9.575198 44 H 5.569305 4.710957 8.037685 6.064287 5.265052 45 H 9.262126 9.535484 2.740316 10.628011 10.875578 46 H 7.297144 6.558684 2.673346 8.561411 7.928423 47 H 11.252933 11.158230 4.654763 12.618539 12.536045 48 H 9.718215 8.765740 4.630848 10.952574 10.099863 21 22 23 24 25 21 C 0.000000 22 C 6.888210 0.000000 23 C 4.793371 8.844425 0.000000 24 C 7.843561 2.537865 9.783532 0.000000 25 C 2.091331 7.716206 5.337629 8.016100 0.000000 26 C 8.969253 3.031488 11.090757 1.400543 9.219373 27 C 7.912585 3.763500 9.721811 1.400290 7.723332 28 C 9.999823 4.411582 12.189344 2.421708 10.038514 29 C 9.060470 4.946479 10.952183 2.422041 8.678711 30 C 10.041851 5.207873 12.127897 2.794155 9.794297 31 C 11.273912 6.619065 13.399603 4.229327 10.874964 32 H 4.832752 4.221058 4.846770 5.693993 5.970475 33 H 3.238880 3.841740 6.110490 4.618124 3.884570 34 H 2.644494 4.519802 5.146231 5.958111 4.136263 35 H 6.343519 4.880740 5.734989 4.918785 6.513616 36 H 6.019823 5.791749 4.337301 6.413438 6.495760 37 H 6.910558 4.656932 5.955557 5.393385 7.551918 38 H 3.704530 5.656320 5.087193 5.589067 3.184288 39 H 4.595388 7.261739 3.369126 7.389949 4.182191 40 H 4.722706 8.516359 2.161401 9.973865 6.027023 41 H 5.583603 9.420755 2.144272 9.812069 5.308399 42 H 1.080324 6.936089 4.875505 8.214278 3.150689 43 H 7.627250 1.079887 9.814692 2.942655 8.520808 44 H 3.135597 8.553208 5.900973 8.606065 1.080414 45 H 9.184834 2.744470 11.344378 2.162216 9.659721 46 H 7.222798 4.025599 8.807588 2.146609 6.914376 47 H 10.899940 5.074691 13.184834 3.404349 11.001047 48 H 9.327890 5.884775 11.093461 3.405004 8.708219 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803784 6.149487 8.073726 7.527955 8.391100 33 H 5.758168 4.829270 6.832943 6.067930 6.966430 34 H 7.024241 6.363491 8.231589 7.673629 8.518325 35 H 6.212574 4.762602 7.163980 5.943176 7.049081 36 H 7.669864 6.423322 8.738987 7.662024 8.736724 37 H 6.492380 5.654716 7.606846 6.901333 7.786358 38 H 6.948544 5.178394 7.790337 6.254833 7.490047 39 H 8.782989 6.971440 9.664037 8.044332 9.336836 40 H 11.151150 10.207666 12.381912 11.535521 12.559010 41 H 11.193816 9.449400 12.122709 10.524674 11.819559 42 H 9.271635 8.449290 10.384377 9.654774 10.559086 43 H 2.929375 4.299336 4.257793 5.300021 5.282805 44 H 9.813104 8.162751 10.524970 8.999039 10.153884 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280856 3.311160 0.000000 34 H 9.882656 2.593370 1.778220 0.000000 35 H 8.298420 3.058451 4.284264 4.731337 0.000000 36 H 10.024433 2.492500 4.744052 4.530416 1.775870 37 H 9.105242 2.474292 4.898214 4.856637 1.774414 38 H 8.657108 4.034872 2.572957 3.479161 3.481827 39 H 10.487249 4.307476 4.508504 4.617103 3.520599 40 H 13.918457 4.511653 6.141417 4.677978 6.461209 41 H 12.964915 5.797734 6.571340 6.157237 5.546235 42 H 11.839377 4.756532 3.631925 2.540549 6.742438 43 H 6.622703 5.156361 4.672049 5.294034 5.938844 44 H 11.139392 6.907506 4.774858 5.187932 7.120437 45 H 4.583609 6.828090 6.012620 7.077007 6.644799 46 H 4.597284 5.590121 4.284377 5.828561 3.961136 47 H 2.675854 8.947501 7.747419 9.089547 8.164022 48 H 2.675816 8.060171 6.518765 8.176714 6.188511 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980333 4.815875 0.000000 39 H 3.153439 4.692152 2.393191 0.000000 40 H 4.969686 6.178730 6.022918 4.948357 0.000000 41 H 4.520721 6.287308 4.733356 2.493876 4.298097 42 H 6.245862 7.042955 4.521947 5.253632 4.319457 43 H 6.830307 5.623527 6.644804 8.319553 9.356147 44 H 7.183505 8.308041 3.708113 4.556714 6.825990 45 H 7.949690 6.655001 7.500371 9.294677 11.201854 46 H 5.631988 5.100429 4.219898 5.944624 9.440925 47 H 9.706855 8.492746 8.836566 10.724856 13.291623 48 H 7.932516 7.349095 6.310318 8.009616 11.864326 41 42 43 44 45 41 H 0.000000 42 H 6.041432 0.000000 43 H 10.463957 7.607170 0.000000 44 H 5.538934 4.166622 9.360796 0.000000 45 H 11.637313 9.365326 2.295154 10.335186 0.000000 46 H 8.426305 7.828757 4.766040 7.323698 4.294960 47 H 13.175710 11.237889 4.714510 11.497770 2.454780 48 H 10.460251 10.015752 6.315954 8.905347 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627135 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8956238617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8535080541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3058 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000003311 -0.000002442 2 9 0.000000339 -0.000002249 -0.000000373 3 9 -0.000000380 0.000002043 0.000000482 4 8 -0.000000410 0.000001571 0.000000579 5 7 0.000000094 -0.000000906 0.000003400 6 7 0.000000102 -0.000000576 -0.000001477 7 7 -0.000000006 0.000000485 0.000003964 8 7 0.000000363 -0.000000991 0.000005574 9 7 -0.000000582 0.000001976 -0.000000495 10 6 0.000000061 0.000000037 0.000000296 11 6 0.000000040 -0.000000284 -0.000001734 12 6 0.000000336 -0.000001324 0.000001419 13 6 -0.000000141 0.000000710 -0.000000061 14 6 -0.000000266 0.000001086 -0.000003216 15 6 0.000000202 -0.000001308 -0.000001814 16 6 0.000000172 -0.000000586 0.000000168 17 6 -0.000000339 0.000002442 0.000000705 18 6 0.000000120 -0.000001359 -0.000001853 19 6 -0.000000021 -0.000000117 0.000000009 20 6 -0.000000535 0.000002845 0.000000706 21 6 0.000000447 -0.000001577 0.000004223 22 6 0.000000677 -0.000003438 -0.000002163 23 6 -0.000000192 0.000001647 0.000000371 24 6 0.000000194 -0.000000859 -0.000001569 25 6 -0.000000052 0.000000785 0.000005939 26 6 0.000000291 -0.000001790 -0.000002157 27 6 -0.000000199 0.000000975 -0.000000898 28 6 -0.000000046 -0.000001186 -0.000001651 29 6 -0.000000397 0.000001545 -0.000000495 30 6 -0.000000184 0.000000692 -0.000001120 31 6 0.000000176 0.000001368 -0.000000959 32 1 0.000000242 -0.000001409 -0.000002147 33 1 0.000000327 -0.000001497 0.000001676 34 1 0.000000414 -0.000002571 0.000001075 35 1 -0.000000441 0.000002186 -0.000002711 36 1 -0.000000382 0.000001747 -0.000003084 37 1 -0.000000223 0.000000698 -0.000004491 38 1 -0.000000293 0.000001888 0.000001903 39 1 -0.000000515 0.000003391 0.000000807 40 1 0.000000207 -0.000001164 -0.000000165 41 1 -0.000000742 0.000004257 0.000000968 42 1 0.000000535 -0.000002817 0.000003795 43 1 0.000000765 -0.000004364 -0.000002356 44 1 -0.000000143 0.000001625 0.000006626 45 1 0.000000472 -0.000003130 -0.000002594 46 1 -0.000000290 0.000001657 -0.000000456 47 1 0.000000327 -0.000001835 -0.000002158 48 1 -0.000000510 0.000002995 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000001828 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 0.000000076 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.41D-11 DEPred=-1.76D-11 R= 8.02D-01 Trust test= 8.02D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.14742989D-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= 2.58319266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 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 0.000189 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.386022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763379 -1.700873 2.596252 2 9 0 -3.549673 -1.000759 1.766267 3 9 0 -6.991792 -0.957059 -1.399290 4 8 0 -0.814823 0.236772 -1.265390 5 7 0 -2.119577 2.019187 0.700778 6 7 0 1.555880 -1.052538 0.249816 7 7 0 -1.849178 2.725832 -0.421463 8 7 0 -3.659170 3.572165 0.623359 9 7 0 8.633505 0.989670 -1.670679 10 6 0 -1.514223 -0.222251 -0.134406 11 6 0 -0.878658 -1.580662 0.289012 12 6 0 -1.367555 0.817604 1.004274 13 6 0 -2.998774 -0.433040 -0.467702 14 6 0 -0.818998 -2.561789 -0.886270 15 6 0 0.489607 -1.408125 0.897896 16 6 0 -3.943029 -0.806598 0.487179 17 6 0 -3.470917 -0.247077 -1.766972 18 6 0 2.659173 -0.984096 1.074749 19 6 0 -5.286094 -0.988990 0.207892 20 6 0 -4.810049 -0.419430 -2.100332 21 6 0 -3.204242 2.529781 1.300481 22 6 0 2.417775 -1.300070 2.383190 23 6 0 -5.695330 -0.787486 -1.100855 24 6 0 3.954254 -0.573955 0.498317 25 6 0 -2.799535 3.644628 -0.422014 26 6 0 5.152422 -0.726642 1.207260 27 6 0 3.990779 -0.017045 -0.785944 28 6 0 6.357906 -0.324114 0.655496 29 6 0 5.190854 0.386985 -1.349301 30 6 0 6.380032 0.235808 -0.627375 31 6 0 7.626269 0.652437 -1.204468 32 1 0 -1.530051 -1.997435 1.061945 33 1 0 -0.313458 1.081783 1.108062 34 1 0 -1.735772 0.429435 1.952770 35 1 0 -0.160511 -2.178909 -1.666710 36 1 0 -1.815204 -2.714691 -1.308037 37 1 0 -0.436362 -3.526946 -0.546331 38 1 0 -1.012986 1.183519 -1.365889 39 1 0 -2.758178 0.034135 -2.532320 40 1 0 -5.982967 -1.275849 0.984912 41 1 0 -5.163928 -0.272634 -3.113426 42 1 0 -3.613668 2.120688 2.212683 43 1 0 3.102705 -1.306866 3.218044 44 1 0 -2.867074 4.390572 -1.200667 45 1 0 5.152882 -1.174189 2.194839 46 1 0 3.064538 0.097227 -1.336308 47 1 0 7.280868 -0.447131 1.210454 48 1 0 5.210550 0.819836 -2.343006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447634 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599725 4.266360 6.292703 0.000000 5 N 5.073766 3.507209 6.083322 2.957229 0.000000 6 N 2.560109 5.326253 8.705824 3.094899 4.811221 7 N 5.960518 4.643848 6.400493 2.824451 1.353472 8 N 7.159342 4.714856 5.975898 4.773105 2.188169 9 N 9.347973 12.814219 15.748439 9.486939 11.059497 10 C 3.851011 2.891659 5.669536 1.406764 2.467394 11 C 2.834447 3.106910 6.372571 2.392343 3.829927 12 C 3.663059 2.940870 6.368562 2.407125 1.449637 13 C 5.014879 2.369897 4.133599 2.419628 2.855128 14 C 3.920848 4.114529 6.398573 2.824127 5.019519 15 C 1.745011 4.151602 7.839124 3.014471 4.311980 16 C 5.234329 1.352218 3.588365 3.734406 3.369817 17 C 6.251440 3.613587 3.610516 2.746003 3.612737 18 C 2.534319 6.247258 9.963068 4.362960 5.656502 19 C 6.542719 2.333202 2.343813 4.864701 4.395327 20 C 7.400209 4.108172 2.353828 4.133953 4.586035 21 C 5.943018 3.577847 5.813119 4.189380 1.340465 22 C 1.715536 6.006714 10.147156 5.111136 5.868181 23 C 7.497852 3.587439 1.341132 4.989541 4.889714 24 C 3.981576 7.622255 11.115917 5.148984 6.607329 25 C 7.097793 5.189499 6.301239 4.032846 2.089274 26 C 4.705541 8.724338 12.422928 6.530710 7.789613 27 C 4.968967 8.021215 11.039778 4.836125 6.610071 28 C 6.079533 9.992585 13.521731 7.446639 8.795500 29 C 6.287215 9.382399 12.256665 6.008141 7.765907 30 C 6.759386 10.288715 13.447099 7.223088 8.785658 31 C 8.190408 11.681609 14.707690 8.451540 10.023945 32 H 2.775224 2.359726 6.080352 3.304500 4.075689 33 H 3.334286 3.904267 7.419153 2.568790 2.075252 34 H 3.346347 2.317428 6.386268 3.352882 2.059637 35 H 4.388044 4.965861 6.944842 2.534699 5.202591 36 H 4.787524 3.923938 5.467601 3.116684 5.151464 37 H 3.827499 4.628437 7.092639 3.850436 5.928582 38 H 5.212844 4.584348 6.350537 0.972470 2.488775 39 H 6.458627 4.491695 4.493296 2.328691 3.847229 40 H 6.949119 2.570430 2.608404 5.836231 5.085644 41 H 8.353039 5.191088 2.597650 4.752836 5.391537 42 H 5.823229 3.153857 5.824998 4.845582 2.128019 43 H 2.452409 6.815826 11.105900 6.150693 6.683673 44 H 8.043785 6.191534 6.756472 4.633571 3.130130 45 H 4.439174 8.714827 12.667203 7.041129 8.081988 46 H 4.898318 7.387782 10.111640 3.882518 5.892257 47 H 6.780115 10.858915 14.518252 8.493394 9.731951 48 H 7.108275 9.845922 12.367098 6.148686 8.027068 6 7 8 9 10 6 N 0.000000 7 N 5.130411 0.000000 8 N 6.980270 2.254773 0.000000 9 N 7.612601 10.698666 12.768780 0.000000 10 C 3.203519 2.980904 4.424093 10.334663 0.000000 11 C 2.491470 4.471305 5.864696 10.046305 1.558366 12 C 3.551494 2.430230 3.603360 10.354042 1.549000 13 C 4.652256 3.361872 4.203357 11.780542 1.536038 14 C 3.034563 5.407056 6.926107 10.128079 2.553835 15 C 1.297454 4.929526 6.487759 8.869615 2.547014 16 C 5.509522 4.205698 4.390067 12.886122 2.574282 17 C 5.475846 3.643984 4.509516 12.167820 2.548439 18 C 1.379295 6.027225 7.802866 6.864821 4.411314 19 C 6.842398 5.099841 4.860415 14.184476 3.864204 20 C 6.815356 4.634440 4.967480 13.524027 3.842684 21 C 6.049435 2.199937 1.323639 12.301706 3.533942 22 C 2.314179 6.502373 7.985296 7.766084 4.791721 23 C 7.380691 5.253366 5.111304 14.449861 4.328414 24 C 2.458250 6.739021 8.670073 5.389328 5.516182 25 C 6.440836 1.321879 1.355371 11.803490 4.085034 26 C 3.736044 7.974630 9.821651 4.831791 6.818990 27 C 2.841440 6.462300 8.566813 4.832301 5.547220 28 C 4.873872 8.821464 10.748201 3.509340 7.912315 29 C 4.224031 7.476172 9.610395 3.509752 6.841432 30 C 5.069689 8.600147 10.652755 2.595174 7.922884 31 C 6.470820 9.731195 11.799445 1.160001 9.244387 32 H 3.327965 4.961007 5.978792 10.940196 2.140744 33 H 2.964176 2.720437 4.198896 9.368993 2.164732 34 H 3.991400 3.305039 3.917084 10.998416 2.197745 35 H 2.808519 5.334671 7.110547 9.347440 2.830017 36 H 4.068644 5.512391 6.830451 11.091858 2.771328 37 H 3.274992 6.411620 7.883657 10.194433 3.500354 38 H 3.769552 1.992458 4.082283 9.653251 1.934936 39 H 5.247117 3.539383 4.825739 11.464114 2.713512 40 H 7.577892 5.922799 5.388320 15.027508 4.725740 41 H 7.554831 5.217761 5.568693 13.929971 4.711417 42 H 6.375456 3.227746 2.152860 12.897788 3.925030 43 H 3.356744 7.350498 8.732714 7.730682 5.807868 44 H 7.161974 2.101102 2.150413 12.002098 4.923947 45 H 4.091007 8.431136 10.131619 5.633759 7.126139 46 H 2.472610 5.647222 7.818167 5.649925 4.744648 47 H 5.836509 9.802479 11.669784 3.492127 8.900160 48 H 4.856452 7.560748 9.749183 3.492491 7.154469 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526766 2.528181 0.000000 14 C 1.532142 3.910929 3.075418 0.000000 15 C 1.507534 2.900731 3.870976 2.495323 0.000000 16 C 3.166831 3.088444 1.393901 3.837529 4.492081 17 C 3.567257 3.638334 1.394848 3.628526 4.912770 18 C 3.672808 4.411987 5.890262 4.293295 2.217677 19 C 4.447713 4.387819 2.448947 4.860641 5.831853 20 C 4.744814 4.797874 2.438521 4.689578 6.168732 21 C 4.829819 2.528380 3.456443 6.032856 5.414213 22 C 3.915454 4.551339 6.182098 4.770535 2.436310 23 C 5.075548 5.073215 2.792476 5.193535 6.529444 24 C 4.941083 5.523955 7.021228 5.352803 3.585983 25 C 5.612396 3.475187 4.082789 6.531284 6.171786 26 C 6.160069 6.703432 8.326686 6.588512 4.722496 27 C 5.226074 5.710803 7.009150 5.442403 4.126576 28 C 7.353984 7.817155 9.424484 7.674124 5.972501 29 C 6.587464 6.981223 8.277661 6.710290 5.511265 30 C 7.538429 7.938884 9.403981 7.727847 6.302863 31 C 8.919136 9.262542 10.705729 9.041849 7.719961 32 H 1.093361 2.820315 2.635204 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184322 2.624638 34 H 2.746493 1.088993 2.863167 4.224694 3.072735 35 H 2.167598 4.191682 3.541386 1.090545 2.755715 36 H 2.171108 4.245501 2.704243 1.092562 3.447523 37 H 2.163665 4.706019 4.018008 1.092473 2.726282 38 H 3.224506 2.424311 2.713551 3.780873 3.754881 39 H 3.755007 3.880097 2.130443 3.634380 4.939090 40 H 5.160539 5.068032 3.424298 5.641058 6.474510 41 H 5.625928 5.705832 3.422496 5.392483 7.024423 42 H 4.988064 2.864141 3.752878 6.272104 5.569385 43 H 4.950297 5.421935 7.181667 5.813775 3.495943 44 H 6.467502 4.458298 4.880760 7.254570 7.021123 45 H 6.338523 6.921040 8.607435 6.861634 4.845918 46 H 4.583205 5.063666 6.148123 4.728082 3.726664 47 H 8.289259 8.742843 10.415731 8.629940 6.866034 48 H 7.054669 7.380769 8.513487 7.064908 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796806 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756236 1.390723 8.135679 2.424647 0.000000 21 C 3.512647 4.146242 6.839438 4.231975 4.779330 22 C 6.655690 7.280751 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900716 7.769913 1.475711 9.254222 9.142749 25 C 4.684829 4.171934 7.311831 5.296242 4.834821 26 C 9.124261 9.134441 2.510007 10.489527 10.501684 27 C 8.074004 7.529425 2.484058 9.380446 8.907531 28 C 10.313602 10.123243 3.780473 11.671553 11.503343 29 C 9.392823 8.694985 3.763681 10.681040 10.061433 30 C 10.435250 9.928397 4.269683 11.759945 11.305612 31 C 11.783001 11.147783 5.704833 13.092676 12.514531 32 H 2.751529 3.851426 4.310060 3.981737 4.821668 33 H 4.138268 4.472274 3.620152 5.461274 5.724226 34 H 2.923648 4.159913 4.699418 4.202537 5.157460 35 H 4.563980 3.834164 4.110206 5.585843 4.990190 36 H 3.375094 3.006846 5.356555 4.162111 3.855522 37 H 4.556879 4.632065 4.321611 5.525394 5.585760 38 H 3.997447 2.872090 4.913249 5.045398 4.186472 39 H 3.350832 1.082975 6.587521 3.865994 2.145347 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413920 4.632963 7.091058 4.060332 5.146419 43 H 7.572996 8.317815 2.212377 8.918184 9.575194 44 H 5.569298 4.710958 8.037660 6.064272 5.265043 45 H 9.262118 9.535481 2.740315 10.628005 10.875576 46 H 7.297123 6.558673 2.673346 8.561395 7.928417 47 H 11.252920 11.158224 4.654763 12.618530 12.536042 48 H 9.718191 8.765728 4.630848 10.952556 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888185 0.000000 23 C 4.793349 8.844421 0.000000 24 C 7.843513 2.537864 9.783527 0.000000 25 C 2.091330 7.716187 5.337611 8.016053 0.000000 26 C 8.969214 3.031489 11.090753 1.400543 9.219336 27 C 7.912510 3.763497 9.721803 1.400290 7.723254 28 C 9.999769 4.411581 12.189338 2.421708 10.038459 29 C 9.060383 4.946475 10.952173 2.422041 8.678618 30 C 10.041775 5.207870 12.127888 2.794155 9.794217 31 C 11.273826 6.619062 13.399593 4.229328 10.874871 32 H 4.832753 4.221059 4.846775 5.693994 5.970478 33 H 3.238881 3.841720 6.110484 4.618075 3.884570 34 H 2.644492 4.519779 5.146224 5.958072 4.136262 35 H 6.343522 4.880738 5.735021 4.918791 6.513624 36 H 6.019824 5.791755 4.337328 6.413447 6.495759 37 H 6.910558 4.656949 5.955575 5.393418 7.551921 38 H 3.704531 5.656318 5.087185 5.589047 3.184292 39 H 4.595387 7.261738 3.369127 7.389944 4.182196 40 H 4.722681 8.516351 2.161401 9.973855 6.027004 41 H 5.583590 9.420756 2.144272 9.812070 5.308389 42 H 1.080324 6.936062 4.875483 8.214231 3.150688 43 H 7.627220 1.079887 9.814686 2.942653 8.520784 44 H 3.135596 8.553191 5.900956 8.606020 1.080413 45 H 9.184813 2.744474 11.344375 2.162216 9.659703 46 H 7.222712 4.025594 8.807579 2.146609 6.914285 47 H 10.899892 5.074691 13.184828 3.404348 11.000999 48 H 9.327788 5.884771 11.093450 3.405004 8.708106 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758132 4.829197 6.832895 6.067852 6.966364 34 H 7.024209 6.363434 8.231548 7.673567 8.518270 35 H 6.212571 4.762627 7.163984 5.943204 7.049098 36 H 7.669868 6.423341 8.738996 7.662046 8.736741 37 H 6.492402 5.654768 7.606878 6.901390 7.786406 38 H 6.948529 5.178354 7.790314 6.254787 7.490011 39 H 8.782985 6.971432 9.664031 8.044324 9.336829 40 H 11.151141 10.207650 12.381900 11.535504 12.558994 41 H 11.193817 9.449400 12.122709 10.524674 11.819559 42 H 9.271596 8.449218 10.384323 9.654691 10.559012 43 H 2.929377 4.299330 4.257791 5.300013 5.282799 44 H 9.813068 8.162673 10.524915 8.998944 10.153802 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280785 3.311164 0.000000 34 H 9.882596 2.593374 1.778220 0.000000 35 H 8.298442 3.058451 4.284257 4.731336 0.000000 36 H 10.024454 2.492505 4.744048 4.530419 1.775871 37 H 9.105295 2.474290 4.898214 4.856637 1.774414 38 H 8.657068 4.034873 2.572960 3.479161 3.481828 39 H 10.487241 4.307472 4.508503 4.617100 3.520613 40 H 13.918440 4.511661 6.141410 4.677970 6.461239 41 H 12.964915 5.797734 6.571337 6.157231 5.546265 42 H 11.839293 4.756532 3.631927 2.540548 6.742441 43 H 6.622697 5.156363 4.672028 5.294008 5.938843 44 H 11.139296 6.907509 4.774858 5.187930 7.120447 45 H 4.583611 6.828087 6.012601 7.076989 6.644785 46 H 4.597285 5.590123 4.284291 5.828497 3.961175 47 H 2.675855 8.947502 7.747378 9.089511 8.164022 48 H 2.675816 8.060174 6.518677 8.176644 6.188550 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815875 0.000000 39 H 3.153428 4.692150 2.393187 0.000000 40 H 4.969721 6.178751 6.022912 4.948357 0.000000 41 H 4.520733 6.287321 4.733349 2.493878 4.298097 42 H 6.245866 7.042954 4.521948 5.253630 4.319429 43 H 6.830315 5.623546 6.644800 8.319550 9.356136 44 H 7.183504 8.308045 3.708117 4.556721 6.825970 45 H 7.949686 6.655008 7.500366 9.294673 11.201848 46 H 5.632013 5.100490 4.219846 5.944615 9.440908 47 H 9.706861 8.492773 8.836548 10.724851 13.291613 48 H 7.932544 7.349161 6.310263 8.009606 11.864306 41 42 43 44 45 41 H 0.000000 42 H 6.041419 0.000000 43 H 10.463956 7.607138 0.000000 44 H 5.538924 4.166621 9.360773 0.000000 45 H 11.637313 9.365305 2.295164 10.335169 0.000000 46 H 8.426304 7.828676 4.766031 7.323608 4.294959 47 H 13.175711 11.237841 4.714511 11.497722 2.454781 48 H 10.460250 10.015655 6.315944 8.905229 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978573501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557414824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000005 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2390 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3339 2794. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000889 -0.000003720 -0.000002085 2 9 0.000000479 -0.000002323 -0.000000244 3 9 -0.000000353 0.000002003 0.000000450 4 8 -0.000000113 0.000001847 0.000000699 5 7 0.000000073 -0.000000819 0.000003139 6 7 0.000000035 -0.000000240 -0.000001981 7 7 0.000000011 0.000000723 0.000004491 8 7 0.000000130 -0.000000512 0.000006027 9 7 -0.000000193 0.000001851 -0.000000636 10 6 -0.000000155 0.000000388 0.000000054 11 6 -0.000000092 -0.000000552 -0.000002040 12 6 0.000000235 -0.000001345 0.000001641 13 6 -0.000000106 0.000000614 0.000000750 14 6 -0.000000295 0.000001306 -0.000002934 15 6 0.000000132 -0.000001056 -0.000001874 16 6 0.000000014 -0.000000493 -0.000000538 17 6 -0.000000476 0.000002396 0.000000474 18 6 0.000000372 -0.000001755 -0.000001576 19 6 -0.000000010 -0.000000195 -0.000000034 20 6 -0.000000452 0.000002930 0.000000639 21 6 0.000000479 -0.000001947 0.000004359 22 6 0.000000303 -0.000003114 -0.000002198 23 6 -0.000000261 0.000001499 0.000000627 24 6 0.000000039 -0.000000773 -0.000001587 25 6 0.000000214 0.000000366 0.000004994 26 6 0.000000208 -0.000001749 -0.000001923 27 6 -0.000000137 0.000000776 -0.000000743 28 6 0.000000341 -0.000000941 -0.000002049 29 6 -0.000000101 0.000001675 -0.000000654 30 6 -0.000000197 0.000000495 -0.000000938 31 6 -0.000000536 0.000001421 -0.000000714 32 1 0.000000145 -0.000001466 -0.000002165 33 1 0.000000285 -0.000001473 0.000001585 34 1 0.000000531 -0.000002607 0.000001131 35 1 -0.000000455 0.000002191 -0.000002770 36 1 -0.000000350 0.000001760 -0.000003043 37 1 -0.000000192 0.000000716 -0.000004454 38 1 -0.000000217 0.000001699 0.000001961 39 1 -0.000000697 0.000003423 0.000000806 40 1 0.000000238 -0.000001180 -0.000000204 41 1 -0.000000700 0.000004246 0.000000951 42 1 0.000000614 -0.000002925 0.000003697 43 1 0.000000640 -0.000004436 -0.000002389 44 1 -0.000000187 0.000001709 0.000006610 45 1 0.000000498 -0.000003051 -0.000002676 46 1 -0.000000349 0.000001649 -0.000000507 47 1 0.000000239 -0.000001850 -0.000002172 48 1 -0.000000522 0.000002841 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006610 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000106 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 0.00D+00 DEPred=-2.39D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.44179933D-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= 2.58319268D-03 Quartic linear search produced a step of -0.44350. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 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1.87490 0.00000 -0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 -0.00000 1.79125 A9 1.87560 0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91082 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 -0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A19 1.89798 0.00000 -0.00000 0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 0.00000 -0.00000 0.02398 D103 0.00931 -0.00000 -0.00000 0.00000 -0.00000 0.00930 D104 -3.11922 0.00000 -0.00000 0.00000 -0.00000 -3.11922 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.739356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700852 2.596253 2 9 0 -3.549673 -1.000771 1.766263 3 9 0 -6.991787 -0.957088 -1.399301 4 8 0 -0.814826 0.236795 -1.265382 5 7 0 -2.119595 2.019193 0.700789 6 7 0 1.555884 -1.052525 0.249816 7 7 0 -1.849198 2.725843 -0.421449 8 7 0 -3.659198 3.572161 0.623371 9 7 0 8.633524 0.989615 -1.670692 10 6 0 -1.514226 -0.222238 -0.134403 11 6 0 -0.878654 -1.580647 0.289010 12 6 0 -1.367567 0.817613 1.004282 13 6 0 -2.998775 -0.433036 -0.467702 14 6 0 -0.818989 -2.561769 -0.886276 15 6 0 0.489610 -1.408108 0.897896 16 6 0 -3.943029 -0.806607 0.487174 17 6 0 -3.470918 -0.247071 -1.766972 18 6 0 2.659176 -0.984083 1.074750 19 6 0 -5.286092 -0.989011 0.207885 20 6 0 -4.810048 -0.419435 -2.100336 21 6 0 -3.204264 2.529777 1.300491 22 6 0 2.417776 -1.300052 2.383192 23 6 0 -5.695326 -0.787505 -1.100862 24 6 0 3.954260 -0.573952 0.498318 25 6 0 -2.799561 3.644632 -0.422001 26 6 0 5.152426 -0.726635 1.207265 27 6 0 3.990790 -0.017058 -0.785951 28 6 0 6.357913 -0.324120 0.655497 29 6 0 5.190869 0.386958 -1.349311 30 6 0 6.380045 0.235784 -0.627382 31 6 0 7.626285 0.652397 -1.204478 32 1 0 -1.530046 -1.997428 1.061940 33 1 0 -0.313471 1.081798 1.108072 34 1 0 -1.735782 0.429438 1.952777 35 1 0 -0.160499 -2.178884 -1.666712 36 1 0 -1.815193 -2.714670 -1.308048 37 1 0 -0.436353 -3.526927 -0.546340 38 1 0 -1.012993 1.183541 -1.365877 39 1 0 -2.758180 0.034151 -2.532318 40 1 0 -5.982963 -1.275880 0.984901 41 1 0 -5.163926 -0.272638 -3.113430 42 1 0 -3.613690 2.120678 2.212691 43 1 0 3.102705 -1.306848 3.218047 44 1 0 -2.867103 4.390579 -1.200650 45 1 0 5.152883 -1.174170 2.194849 46 1 0 3.064551 0.097210 -1.336318 47 1 0 7.280874 -0.447135 1.210458 48 1 0 5.210568 0.819795 -2.343023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447631 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599721 4.266360 6.292705 0.000000 5 N 5.073762 3.507212 6.083328 2.957228 0.000000 6 N 2.560109 5.326256 8.705824 3.094905 4.811234 7 N 5.960513 4.643851 6.400500 2.824449 1.353472 8 N 7.159338 4.714860 5.975906 4.773103 2.188169 9 N 9.347973 12.814234 15.748449 9.486956 11.059544 10 C 3.851009 2.891658 5.669537 1.406764 2.467393 11 C 2.834448 3.106907 6.372567 2.392343 3.829928 12 C 3.663055 2.940871 6.368566 2.407124 1.449637 13 C 5.014877 2.369897 4.133600 2.419629 2.855128 14 C 3.920851 4.114524 6.398565 2.824128 5.019518 15 C 1.745011 4.151601 7.839122 3.014471 4.311982 16 C 5.234326 1.352219 3.588364 3.734407 3.369820 17 C 6.251439 3.613587 3.610516 2.746005 3.612737 18 C 2.534319 6.247261 9.963069 4.362964 5.656515 19 C 6.542716 2.333202 2.343813 4.864703 4.395332 20 C 7.400207 4.108172 2.353828 4.133955 4.586038 21 C 5.943015 3.577851 5.813126 4.189378 1.340465 22 C 1.715535 6.006714 10.147155 5.111136 5.868185 23 C 7.497850 3.587439 1.341132 4.989543 4.889719 24 C 3.981576 7.622261 11.115920 5.148993 6.607352 25 C 7.097789 5.189502 6.301247 4.032843 2.089274 26 C 4.705541 8.724342 12.422930 6.530718 7.789633 27 C 4.968968 8.021226 11.039785 4.836139 6.610108 28 C 6.079533 9.992593 13.521735 7.446649 8.795527 29 C 6.287216 9.382412 12.256674 6.008158 7.765950 30 C 6.759386 10.288726 13.447107 7.223102 8.785696 31 C 8.190409 11.681622 14.707699 8.451555 10.023988 32 H 2.775225 2.359722 6.080347 3.304500 4.075689 33 H 3.334282 3.904268 7.419156 2.568788 2.075252 34 H 3.346343 2.317430 6.386271 3.352882 2.059637 35 H 4.388044 4.965860 6.944839 2.534702 5.202592 36 H 4.787528 3.923934 5.467591 3.116681 5.151461 37 H 3.827505 4.628429 7.092625 3.850437 5.928582 38 H 5.212840 4.584350 6.350542 0.972470 2.488773 39 H 6.458627 4.491695 4.493296 2.328694 3.847228 40 H 6.949115 2.570430 2.608405 5.836232 5.085650 41 H 8.353037 5.191087 2.597650 4.752838 5.391540 42 H 5.823226 3.153861 5.825004 4.845580 2.128019 43 H 2.452409 6.815826 11.105899 6.150692 6.683677 44 H 8.043781 6.191537 6.756480 4.633568 3.130130 45 H 4.439173 8.714828 12.667203 7.041134 8.081999 46 H 4.898320 7.387796 10.111649 3.882536 5.892300 47 H 6.780115 10.858921 14.518255 8.493403 9.731975 48 H 7.108276 9.845939 12.367109 6.148705 8.027119 6 7 8 9 10 6 N 0.000000 7 N 5.130423 0.000000 8 N 6.980282 2.254774 0.000000 9 N 7.612600 10.698718 12.768841 0.000000 10 C 3.203525 2.980903 4.424092 10.334680 0.000000 11 C 2.491470 4.471305 5.864696 10.046304 1.558367 12 C 3.551506 2.430230 3.603360 10.354076 1.549000 13 C 4.652260 3.361872 4.203356 11.780557 1.536038 14 C 3.034558 5.407054 6.926104 10.128062 2.553835 15 C 1.297454 4.929528 6.487762 8.869615 2.547015 16 C 5.509524 4.205702 4.390070 12.886136 2.574282 17 C 5.475849 3.643985 4.509515 12.167834 2.548439 18 C 1.379295 6.027238 7.802881 6.864821 4.411320 19 C 6.842399 5.099847 4.860422 14.184489 3.864204 20 C 6.815357 4.634444 4.967482 13.524039 3.842684 21 C 6.049447 2.199937 1.323639 12.301759 3.533940 22 C 2.314179 6.502376 7.985301 7.766085 4.791722 23 C 7.380692 5.253372 5.111310 14.449873 4.328415 24 C 2.458250 6.739045 8.670100 5.389328 5.516192 25 C 6.440848 1.321879 1.355371 11.803550 4.085032 26 C 3.736044 7.974650 9.821675 4.831790 6.818998 27 C 2.841439 6.462339 8.566855 4.832301 5.547235 28 C 4.873873 8.821494 10.748234 3.509340 7.912325 29 C 4.224030 7.476219 9.610446 3.509752 6.841448 30 C 5.069689 8.600188 10.652802 2.595174 7.922898 31 C 6.470819 9.731242 11.799499 1.160001 9.244402 32 H 3.327965 4.961007 5.978792 10.940195 2.140744 33 H 2.964191 2.720436 4.198896 9.369032 2.164732 34 H 3.991410 3.305039 3.917085 10.998447 2.197746 35 H 2.808511 5.334673 7.110548 9.347420 2.830020 36 H 4.068639 5.512386 6.830445 11.091840 2.771325 37 H 3.274986 6.411619 7.883654 10.194409 3.500353 38 H 3.769559 1.992456 4.082281 9.653280 1.934936 39 H 5.247121 3.539382 4.825736 11.464128 2.713514 40 H 7.577892 5.922805 5.388329 15.027520 4.725740 41 H 7.554832 5.217765 5.568695 13.929982 4.711417 42 H 6.375468 3.227746 2.152861 12.897838 3.925029 43 H 3.356744 7.350501 8.732720 7.730684 5.807869 44 H 7.161985 2.101102 2.150413 12.002163 4.923945 45 H 4.091009 8.431147 10.131632 5.633758 7.126144 46 H 2.472608 5.647267 7.818214 5.649925 4.744665 47 H 5.836509 9.802506 11.669815 3.492126 8.900169 48 H 4.856450 7.560804 9.749244 3.492491 7.154487 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166828 3.088446 1.393901 3.837524 4.492080 17 C 3.567256 3.638335 1.394849 3.628523 4.912770 18 C 3.672808 4.411999 5.890266 4.293291 2.217677 19 C 4.447710 4.387822 2.448947 4.860634 5.831851 20 C 4.744812 4.797876 2.438521 4.689572 6.168731 21 C 4.829818 2.528380 3.456442 6.032854 5.414215 22 C 3.915454 4.551342 6.182099 4.770534 2.436309 23 C 5.075545 5.073218 2.792477 5.193528 6.529443 24 C 4.941083 5.523974 7.021236 5.352795 3.585984 25 C 5.612394 3.475187 4.082788 6.531281 6.171787 26 C 6.160069 6.703448 8.326692 6.588507 4.722496 27 C 5.226073 5.710832 7.009162 5.442388 4.126576 28 C 7.353984 7.817176 9.424492 7.674116 5.972501 29 C 6.587464 6.981256 8.277674 6.710274 5.511265 30 C 7.538429 7.938912 9.403993 7.727833 6.302862 31 C 8.919135 9.262574 10.705742 9.041834 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184322 2.624642 34 H 2.746494 1.088993 2.863168 4.224695 3.072738 35 H 2.167598 4.191684 3.541387 1.090545 2.755713 36 H 2.171107 4.245499 2.704238 1.092562 3.447522 37 H 2.163665 4.706019 4.018004 1.092473 2.726283 38 H 3.224505 2.424310 2.713553 3.780873 3.754881 39 H 3.755008 3.880098 2.130443 3.634380 4.939091 40 H 5.160535 5.068034 3.424298 5.641050 6.474508 41 H 5.625926 5.705834 3.422496 5.392478 7.024421 42 H 4.988064 2.864140 3.752876 6.272102 5.569388 43 H 4.950297 5.421938 7.181668 5.813774 3.495943 44 H 6.467500 4.458297 4.880759 7.254567 7.021124 45 H 6.338524 6.921048 8.607438 6.861633 4.845919 46 H 4.583205 5.063700 6.148137 4.728064 3.726664 47 H 8.289259 8.742861 10.415739 8.629933 6.866034 48 H 7.054669 7.380807 8.513503 7.064888 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796810 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512650 4.146241 6.839452 4.231981 4.779332 22 C 6.655690 7.280751 1.367527 8.011135 8.550961 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900723 7.769919 1.475711 9.254227 9.142754 25 C 4.684832 4.171933 7.311845 5.296248 4.834823 26 C 9.124266 9.134447 2.510007 10.489531 10.501689 27 C 8.074015 7.529435 2.484058 9.380455 8.907540 28 C 10.313609 10.123251 3.780473 11.671559 11.503349 29 C 9.392836 8.694997 3.763681 10.681051 10.061443 30 C 10.435260 9.928407 4.269683 11.759955 11.305621 31 C 11.783013 11.147795 5.704833 13.092687 12.514541 32 H 2.751526 3.851425 4.310060 3.981733 4.821665 33 H 4.138270 4.472274 3.620167 5.461277 5.724228 34 H 2.923651 4.159914 4.699429 4.202540 5.157462 35 H 4.563979 3.834166 4.110199 5.585840 4.990189 36 H 3.375088 3.006839 5.356551 4.162102 3.855513 37 H 4.556871 4.632060 4.321607 5.525382 5.585751 38 H 3.997449 2.872094 4.913256 5.045402 4.186477 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413922 4.632962 7.091072 4.060337 5.146420 43 H 7.572996 8.317815 2.212377 8.918184 9.575194 44 H 5.569300 4.710956 8.037674 6.064277 5.265045 45 H 9.262120 9.535485 2.740315 10.628006 10.875579 46 H 7.297136 6.558685 2.673346 8.561406 7.928427 47 H 11.252926 11.158232 4.654763 12.618534 12.536048 48 H 9.718206 8.765742 4.630848 10.952569 10.099868 21 22 23 24 25 21 C 0.000000 22 C 6.888190 0.000000 23 C 4.793354 8.844420 0.000000 24 C 7.843538 2.537865 9.783532 0.000000 25 C 2.091330 7.716191 5.337617 8.016080 0.000000 26 C 8.969236 3.031489 11.090757 1.400543 9.219359 27 C 7.912548 3.763498 9.721811 1.400290 7.723297 28 C 9.999799 4.411582 12.189344 2.421708 10.038492 29 C 9.060429 4.946477 10.952184 2.422041 8.678670 30 C 10.041816 5.207871 12.127897 2.794155 9.794263 31 C 11.273873 6.619063 13.399603 4.229327 10.874925 32 H 4.832753 4.221059 4.846771 5.693994 5.970476 33 H 3.238881 3.841725 6.110487 4.618099 3.884570 34 H 2.644493 4.519782 5.146227 5.958088 4.136263 35 H 6.343523 4.880735 5.735018 4.918780 6.513624 36 H 6.019819 5.791755 4.337318 6.413440 6.495752 37 H 6.910556 4.656950 5.955563 5.393408 7.551919 38 H 3.704530 5.656317 5.087190 5.589061 3.184290 39 H 4.595385 7.261739 3.369126 7.389952 4.182192 40 H 4.722689 8.516350 2.161401 9.973859 6.027011 41 H 5.583592 9.420755 2.144272 9.812075 5.308391 42 H 1.080324 6.936068 4.875487 8.214254 3.150689 43 H 7.627226 1.079887 9.814685 2.942653 8.520789 44 H 3.135597 8.553195 5.900962 8.606047 1.080414 45 H 9.184825 2.744473 11.344376 2.162216 9.659716 46 H 7.222755 4.025596 8.807589 2.146609 6.914332 47 H 10.899919 5.074692 13.184833 3.404349 11.001029 48 H 9.327842 5.884773 11.093463 3.405004 8.708169 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149488 8.073726 7.527956 8.391101 33 H 5.758151 4.829232 6.832920 6.067890 6.966398 34 H 7.024223 6.363460 8.231566 7.673596 8.518296 35 H 6.212563 4.762608 7.163972 5.943183 7.049081 36 H 7.669862 6.423327 8.738987 7.662029 8.736727 37 H 6.492396 5.654749 7.606867 6.901368 7.786388 38 H 6.948541 5.178378 7.790330 6.254815 7.490035 39 H 8.782993 6.971443 9.664040 8.044337 9.336840 40 H 11.151144 10.207659 12.381905 11.535514 12.559002 41 H 11.193821 9.449408 12.122715 10.524683 11.819568 42 H 9.271616 8.449254 10.384351 9.654734 10.559051 43 H 2.929377 4.299332 4.257792 5.300016 5.282801 44 H 9.813092 8.162716 10.524950 8.998999 10.153851 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280821 3.311165 0.000000 34 H 9.882624 2.593375 1.778220 0.000000 35 H 8.298422 3.058451 4.284259 4.731338 0.000000 36 H 10.024438 2.492506 4.744046 4.530419 1.775871 37 H 9.105274 2.474287 4.898217 4.856637 1.774414 38 H 8.657094 4.034873 2.572957 3.479161 3.481831 39 H 10.487254 4.307472 4.508504 4.617101 3.520617 40 H 13.918450 4.511656 6.141413 4.677973 6.461235 41 H 12.964924 5.797732 6.571338 6.157234 5.546264 42 H 11.839338 4.756532 3.631927 2.540549 6.742442 43 H 6.622699 5.156363 4.672032 5.294011 5.938839 44 H 11.139353 6.907508 4.774857 5.187931 7.120447 45 H 4.583610 6.828087 6.012612 7.076995 6.644782 46 H 4.597284 5.590123 4.284331 5.828527 3.961151 47 H 2.675855 8.947501 7.747399 9.089527 8.164012 48 H 2.675816 8.060173 6.518720 8.176677 6.188525 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980316 4.815876 0.000000 39 H 3.153424 4.692149 2.393190 0.000000 40 H 4.969713 6.178738 6.022916 4.948357 0.000000 41 H 4.520723 6.287312 4.733354 2.493877 4.298097 42 H 6.245861 7.042951 4.521946 5.253627 4.319436 43 H 6.830315 5.623547 6.644799 8.319552 9.356135 44 H 7.183496 8.308042 3.708115 4.556716 6.825978 45 H 7.949686 6.655008 7.500373 9.294679 11.201847 46 H 5.631995 5.100467 4.219876 5.944627 9.440919 47 H 9.706854 8.492764 8.836562 10.724860 13.291616 48 H 7.932524 7.349134 6.310296 8.009620 11.864319 41 42 43 44 45 41 H 0.000000 42 H 6.041420 0.000000 43 H 10.463955 7.607144 0.000000 44 H 5.538927 4.166622 9.360777 0.000000 45 H 11.637316 9.365316 2.295162 10.335183 0.000000 46 H 8.426313 7.828716 4.766034 7.323656 4.294959 47 H 13.175716 11.237867 4.714511 11.497754 2.454781 48 H 10.460261 10.015705 6.315947 8.905295 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833805 0.0627137 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8968983451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8547824953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3178 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3447 3026. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000512 -0.000003504 -0.000002401 2 9 0.000000387 -0.000002239 -0.000000411 3 9 -0.000000385 0.000002074 0.000000485 4 8 -0.000000248 0.000001612 0.000000647 5 7 0.000000281 -0.000001019 0.000003325 6 7 -0.000000182 -0.000000461 -0.000001536 7 7 -0.000000118 0.000000496 0.000004108 8 7 0.000000420 -0.000000692 0.000005659 9 7 -0.000000417 0.000002050 -0.000000542 10 6 0.000000015 0.000000119 0.000000237 11 6 0.000000110 -0.000000375 -0.000001729 12 6 0.000000296 -0.000001461 0.000001543 13 6 -0.000000068 0.000000727 0.000000289 14 6 -0.000000274 0.000001219 -0.000003052 15 6 0.000000200 -0.000001181 -0.000001941 16 6 0.000000208 -0.000000603 0.000000049 17 6 -0.000000429 0.000002341 0.000000528 18 6 0.000000364 -0.000001462 -0.000001911 19 6 -0.000000083 -0.000000118 -0.000000000 20 6 -0.000000498 0.000002900 0.000000665 21 6 0.000000357 -0.000001514 0.000004190 22 6 0.000000542 -0.000003356 -0.000002197 23 6 -0.000000247 0.000001602 0.000000406 24 6 0.000000104 -0.000000836 -0.000001610 25 6 -0.000000129 0.000000707 0.000005683 26 6 0.000000216 -0.000001781 -0.000002079 27 6 -0.000000179 0.000000780 -0.000000757 28 6 0.000000174 -0.000001115 -0.000001820 29 6 -0.000000354 0.000001705 -0.000000598 30 6 -0.000000151 0.000000619 -0.000000955 31 6 -0.000000128 0.000001295 -0.000000867 32 1 0.000000211 -0.000001393 -0.000002186 33 1 0.000000274 -0.000001494 0.000001618 34 1 0.000000463 -0.000002565 0.000001092 35 1 -0.000000482 0.000002180 -0.000002774 36 1 -0.000000387 0.000001709 -0.000003071 37 1 -0.000000182 0.000000708 -0.000004480 38 1 -0.000000291 0.000001833 0.000001906 39 1 -0.000000571 0.000003375 0.000000790 40 1 0.000000201 -0.000001126 -0.000000152 41 1 -0.000000707 0.000004239 0.000000969 42 1 0.000000594 -0.000002906 0.000003812 43 1 0.000000765 -0.000004398 -0.000002285 44 1 -0.000000148 0.000001628 0.000006635 45 1 0.000000499 -0.000003145 -0.000002650 46 1 -0.000000298 0.000001695 -0.000000465 47 1 0.000000279 -0.000001867 -0.000002184 48 1 -0.000000518 0.000002997 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000104 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.05D-11 DEPred=-2.74D-11 R= 3.82D-01 Trust test= 3.82D-01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00258 0.00400 0.00470 0.00502 0.00686 Eigenvalues --- 0.00725 0.00931 0.01239 0.01482 0.01644 Eigenvalues --- 0.01695 0.01869 0.01950 0.02028 0.02100 Eigenvalues --- 0.02148 0.02153 0.02164 0.02198 0.02210 Eigenvalues --- 0.02213 0.02219 0.02238 0.02249 0.02266 Eigenvalues --- 0.02276 0.02279 0.02287 0.02328 0.02473 Eigenvalues --- 0.02520 0.02698 0.02761 0.03734 0.03893 Eigenvalues --- 0.05011 0.05250 0.05391 0.05616 0.05659 Eigenvalues --- 0.05712 0.06017 0.06543 0.06626 0.06897 Eigenvalues --- 0.07670 0.08426 0.08520 0.09317 0.12384 Eigenvalues --- 0.14539 0.15353 0.15480 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16030 0.16106 0.16213 0.16446 0.16908 Eigenvalues --- 0.17579 0.19343 0.21153 0.21919 0.22141 Eigenvalues --- 0.22821 0.22950 0.23291 0.23933 0.24122 Eigenvalues --- 0.24316 0.24730 0.24855 0.25010 0.25256 Eigenvalues --- 0.25634 0.25912 0.26149 0.26652 0.27282 Eigenvalues --- 0.28564 0.29009 0.29862 0.31211 0.32271 Eigenvalues --- 0.32704 0.33206 0.34160 0.34516 0.34525 Eigenvalues --- 0.34601 0.34671 0.34823 0.35054 0.35092 Eigenvalues --- 0.35490 0.35522 0.35563 0.35634 0.35665 Eigenvalues --- 0.35757 0.35866 0.36058 0.36131 0.36374 Eigenvalues --- 0.36594 0.40509 0.41677 0.42130 0.42596 Eigenvalues --- 0.43060 0.43608 0.44327 0.46039 0.46503 Eigenvalues --- 0.46753 0.46933 0.47558 0.47833 0.48018 Eigenvalues --- 0.48288 0.49144 0.49657 0.50204 0.52362 Eigenvalues --- 0.52544 0.53614 0.55430 0.56464 0.61636 Eigenvalues --- 0.64345 0.65583 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.24944114D-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= 2.58319265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91082 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90052 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09036 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 -0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00001 -0.00001 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 0.00001 0.00001 3.13888 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84333 D6 -0.75757 0.00000 0.00000 0.00000 0.00000 -0.75757 D7 1.35557 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00001 0.00001 3.03747 D9 0.00980 0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02789 D11 1.05851 0.00000 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D85 0.00300 -0.00000 0.00000 -0.00001 -0.00001 0.00299 D86 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12335 D87 3.13045 -0.00000 0.00000 -0.00002 -0.00002 3.13044 D88 0.00410 -0.00000 0.00000 -0.00001 -0.00001 0.00410 D89 -2.92626 0.00000 0.00000 0.00003 0.00003 -2.92623 D90 0.21695 0.00000 0.00000 0.00004 0.00004 0.21699 D91 0.22998 0.00000 0.00000 0.00004 0.00004 0.23002 D92 -2.90999 0.00000 0.00000 0.00005 0.00005 -2.90994 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00118 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00001 0.00001 -3.13066 D102 0.02398 0.00000 0.00000 0.00001 0.00001 0.02399 D103 0.00930 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00001 -0.00001 3.13284 D106 -0.00617 -0.00000 0.00000 -0.00001 -0.00001 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00001 -0.00001 -3.13984 D119 3.13382 0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-7.746136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763374 -1.700935 2.596240 2 9 0 -3.549661 -1.000720 1.766286 3 9 0 -6.991816 -0.957001 -1.399233 4 8 0 -0.814824 0.236719 -1.265421 5 7 0 -2.119530 2.019177 0.700738 6 7 0 1.555870 -1.052567 0.249812 7 7 0 -1.849134 2.725803 -0.421516 8 7 0 -3.659093 3.572186 0.623324 9 7 0 8.633464 0.989807 -1.670626 10 6 0 -1.514217 -0.222281 -0.134423 11 6 0 -0.878667 -1.580695 0.289006 12 6 0 -1.367523 0.817587 1.004241 13 6 0 -2.998776 -0.433052 -0.467700 14 6 0 -0.819017 -2.561831 -0.886269 15 6 0 0.489599 -1.408166 0.897890 16 6 0 -3.943028 -0.806573 0.487198 17 6 0 -3.470929 -0.247103 -1.766968 18 6 0 2.659162 -0.984129 1.074746 19 6 0 -5.286100 -0.988942 0.207930 20 6 0 -4.810069 -0.419435 -2.100310 21 6 0 -3.204175 2.529801 1.300452 22 6 0 2.417768 -1.300123 2.383183 23 6 0 -5.695346 -0.787453 -1.100816 24 6 0 3.954238 -0.573962 0.498322 25 6 0 -2.799473 3.644618 -0.422064 26 6 0 5.152412 -0.726676 1.207250 27 6 0 3.990752 -0.016993 -0.785915 28 6 0 6.357889 -0.324113 0.655497 29 6 0 5.190821 0.387072 -1.349260 30 6 0 6.380004 0.235870 -0.627348 31 6 0 7.626234 0.652539 -1.204427 32 1 0 -1.530064 -1.997456 1.061941 33 1 0 -0.313421 1.081752 1.108015 34 1 0 -1.735736 0.429435 1.952747 35 1 0 -0.160525 -2.178964 -1.666711 36 1 0 -1.815224 -2.714725 -1.308037 37 1 0 -0.436392 -3.526990 -0.546323 38 1 0 -1.012973 1.183467 -1.365929 39 1 0 -2.758193 0.034081 -2.532329 40 1 0 -5.982970 -1.275771 0.984963 41 1 0 -5.163956 -0.272649 -3.113402 42 1 0 -3.613596 2.120727 2.212665 43 1 0 3.102699 -1.306922 3.218036 44 1 0 -2.867009 4.390553 -1.200725 45 1 0 5.152880 -1.174270 2.194807 46 1 0 3.064507 0.097299 -1.336267 47 1 0 7.280856 -0.447150 1.210444 48 1 0 5.210508 0.819970 -2.342945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447628 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599743 4.266360 6.292702 0.000000 5 N 5.073785 3.507198 6.083312 2.957228 0.000000 6 N 2.560108 5.326239 8.705826 3.094895 4.811186 7 N 5.960542 4.643838 6.400480 2.824449 1.353472 8 N 7.159358 4.714849 5.975894 4.773108 2.188168 9 N 9.347971 12.814175 15.748431 9.486911 11.059379 10 C 3.851021 2.891659 5.669536 1.406765 2.467394 11 C 2.834447 3.106917 6.372577 2.392344 3.829927 12 C 3.663077 2.940863 6.368557 2.407125 1.449637 13 C 5.014881 2.369897 4.133600 2.419627 2.855126 14 C 3.920839 4.114551 6.398598 2.824120 5.019519 15 C 1.745011 4.151595 7.839126 3.014478 4.311973 16 C 5.234325 1.352219 3.588365 3.734406 3.369808 17 C 6.251443 3.613588 3.610516 2.746002 3.612738 18 C 2.534319 6.247238 9.963066 4.362961 5.656468 19 C 6.542713 2.333202 2.343813 4.864701 4.395316 20 C 7.400209 4.108172 2.353828 4.133952 4.586033 21 C 5.943032 3.577839 5.813115 4.189382 1.340465 22 C 1.715536 6.006697 10.147151 5.111149 5.868172 23 C 7.497848 3.587439 1.341132 4.989540 4.889706 24 C 3.981576 7.622228 11.115914 5.148975 6.607269 25 C 7.097815 5.189491 6.301229 4.032847 2.089274 26 C 4.705542 8.724316 12.422925 6.530707 7.789570 27 C 4.968964 8.021176 11.039772 4.836100 6.609968 28 C 6.079533 9.992557 13.521727 7.446629 8.795436 29 C 6.287212 9.382356 12.256658 6.008112 7.765790 30 C 6.759384 10.288678 13.447094 7.223067 8.785562 31 C 8.190407 11.681568 14.707684 8.451514 10.023836 32 H 2.775222 2.359736 6.080350 3.304500 4.075694 33 H 3.334314 3.904261 7.419149 2.568791 2.075252 34 H 3.346358 2.317419 6.386262 3.352882 2.059636 35 H 4.388035 4.965880 6.944874 2.534692 5.202586 36 H 4.787517 3.923971 5.467633 3.116671 5.151467 37 H 3.827482 4.628460 7.092664 3.850431 5.928582 38 H 5.212866 4.584345 6.350533 0.972470 2.488774 39 H 6.458632 4.491694 4.493297 2.328690 3.847235 40 H 6.949110 2.570430 2.608405 5.836230 5.085630 41 H 8.353039 5.191088 2.597650 4.752835 5.391536 42 H 5.823238 3.153850 5.824996 4.845585 2.128019 43 H 2.452410 6.815807 11.105892 6.150707 6.683667 44 H 8.043809 6.191526 6.756462 4.633572 3.130130 45 H 4.439177 8.714813 12.667201 7.041133 8.081974 46 H 4.898313 7.387739 10.111634 3.882482 5.892134 47 H 6.780117 10.858890 14.518248 8.493387 9.731898 48 H 7.108271 9.845874 12.367090 6.148647 8.026927 6 7 8 9 10 6 N 0.000000 7 N 5.130381 0.000000 8 N 6.980235 2.254773 0.000000 9 N 7.612602 10.698543 12.768627 0.000000 10 C 3.203505 2.980903 4.424098 10.334627 0.000000 11 C 2.491470 4.471305 5.864700 10.046306 1.558366 12 C 3.551459 2.430230 3.603360 10.353951 1.549000 13 C 4.652249 3.361870 4.203365 11.780516 1.536038 14 C 3.034575 5.407052 6.926115 10.128117 2.553835 15 C 1.297454 4.929524 6.487753 8.869616 2.547013 16 C 5.509513 4.205690 4.390065 12.886090 2.574282 17 C 5.475845 3.643985 4.509530 12.167808 2.548439 18 C 1.379295 6.027199 7.802829 6.864821 4.411304 19 C 6.842394 5.099829 4.860410 14.184452 3.864204 20 C 6.815358 4.634436 4.967490 13.524022 3.842684 21 C 6.049399 2.199937 1.323639 12.301568 3.533946 22 C 2.314179 6.502374 7.985282 7.766082 4.791721 23 C 7.380691 5.253356 5.111304 14.449848 4.328414 24 C 2.458250 6.738967 8.670004 5.389328 5.516163 25 C 6.440805 1.321879 1.355370 11.803346 4.085036 26 C 3.736041 7.974593 9.821598 4.831791 6.818977 27 C 2.841443 6.462197 8.566696 4.832301 5.547186 28 C 4.873871 8.821405 10.748121 3.509341 7.912295 29 C 4.224034 7.476051 9.610255 3.509752 6.841395 30 C 5.069690 8.600050 10.652636 2.595174 7.922854 31 C 6.470821 9.731083 11.799306 1.160001 9.244354 32 H 3.327966 4.961011 5.978801 10.940200 2.140745 33 H 2.964132 2.720438 4.198893 9.368887 2.164732 34 H 3.991364 3.305039 3.917084 10.998325 2.197744 35 H 2.808530 5.334664 7.110552 9.347479 2.830017 36 H 4.068653 5.512387 6.830465 11.091894 2.771327 37 H 3.275013 6.411617 7.883665 10.194499 3.500354 38 H 3.769539 1.992456 4.082285 9.653191 1.934936 39 H 5.247118 3.539390 4.825758 11.464108 2.713512 40 H 7.577887 5.922784 5.388308 15.027479 4.725740 41 H 7.554836 5.217759 5.568706 13.929975 4.711417 42 H 6.375419 3.227747 2.152860 12.897651 3.925035 43 H 3.356744 7.350501 8.732700 7.730675 5.807869 44 H 7.161946 2.101102 2.150413 12.001948 4.923950 45 H 4.091003 8.431128 10.131598 5.633761 7.126134 46 H 2.472615 5.647094 7.818032 5.649925 4.744605 47 H 5.836507 9.802431 11.669715 3.492128 8.900143 48 H 4.856456 7.560598 9.749013 3.492490 7.154424 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526767 2.528180 0.000000 14 C 1.532142 3.910928 3.075427 0.000000 15 C 1.507534 2.900722 3.870974 2.495324 0.000000 16 C 3.166836 3.088439 1.393901 3.837549 4.492078 17 C 3.567256 3.638335 1.394849 3.628531 4.912771 18 C 3.672808 4.411955 5.890254 4.293304 2.217677 19 C 4.447720 4.387813 2.448947 4.860667 5.831852 20 C 4.744815 4.797873 2.438521 4.689590 6.168733 21 C 4.829822 2.528380 3.456449 6.032863 5.414204 22 C 3.915454 4.551330 6.182095 4.770535 2.436310 23 C 5.075552 5.073211 2.792476 5.193557 6.529445 24 C 4.941083 5.523903 7.021215 5.352820 3.585983 25 C 5.612398 3.475188 4.082792 6.531286 6.171783 26 C 6.160067 6.703395 8.326676 6.588519 4.722494 27 C 5.226075 5.710717 7.009127 5.442440 4.126576 28 C 7.353983 7.817103 9.424469 7.674139 5.972500 29 C 6.587466 6.981131 8.277635 6.710331 5.511265 30 C 7.538430 7.938807 9.403960 7.727877 6.302863 31 C 8.919138 9.262458 10.705705 9.041884 7.719961 32 H 1.093361 2.820322 2.635200 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184316 2.624631 34 H 2.746493 1.088993 2.863165 4.224696 3.072722 35 H 2.167598 4.191676 3.541398 1.090545 2.755715 36 H 2.171108 4.245503 2.704255 1.092563 3.447523 37 H 2.163665 4.706018 4.018015 1.092473 2.726284 38 H 3.224506 2.424310 2.713551 3.780867 3.754885 39 H 3.755003 3.880099 2.130443 3.634374 4.939091 40 H 5.160546 5.068024 3.424298 5.641087 6.474508 41 H 5.625928 5.705831 3.422496 5.392492 7.024425 42 H 4.988068 2.864142 3.752885 6.272114 5.569375 43 H 4.950297 5.421928 7.181664 5.813774 3.495943 44 H 6.467504 4.458298 4.880764 7.254571 7.021122 45 H 6.338519 6.921026 8.607430 6.861626 4.845915 46 H 4.583208 5.063564 6.148096 4.728132 3.726665 47 H 8.289258 8.742799 10.415719 8.629950 6.866034 48 H 7.054673 7.380660 8.513457 7.064960 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630660 6.796806 0.000000 19 C 1.383869 2.783054 7.992408 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512645 4.146253 6.839398 4.231969 4.779337 22 C 6.655679 7.280752 1.367527 8.011126 8.550962 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900699 7.769909 1.475711 9.254209 9.142748 25 C 4.684824 4.171943 7.311801 5.296233 4.834824 26 C 9.124246 9.134438 2.510006 10.489516 10.501684 27 C 8.073977 7.529416 2.484057 9.380426 8.907527 28 C 10.313582 10.123238 3.780472 11.671538 11.503341 29 C 9.392793 8.694974 3.763680 10.681017 10.061428 30 C 10.435223 9.928388 4.269682 11.759926 11.305608 31 C 11.782972 11.147773 5.704832 13.092654 12.514526 32 H 2.751532 3.851418 4.310060 3.981739 4.821661 33 H 4.138264 4.472275 3.620114 5.461270 5.724225 34 H 2.923642 4.159912 4.699381 4.202530 5.157457 35 H 4.564001 3.834177 4.110213 5.585870 4.990211 36 H 3.375124 3.006848 5.356562 4.162147 3.855535 37 H 4.556899 4.632067 4.321628 5.525419 5.585770 38 H 3.997444 2.872091 4.913242 5.045394 4.186471 39 H 3.350832 1.082975 6.587524 3.865994 2.145347 40 H 2.151576 3.865440 8.647518 1.082441 3.409973 41 H 3.839279 2.163303 8.902133 3.399889 1.083115 42 H 3.413919 4.632974 7.091015 4.060329 5.146428 43 H 7.572984 8.317816 2.212377 8.918172 9.575193 44 H 5.569293 4.710966 8.037633 6.064262 5.265047 45 H 9.262109 9.535481 2.740314 10.627998 10.875576 46 H 7.297092 6.558662 2.673345 8.561373 7.928412 47 H 11.252903 11.158221 4.654762 12.618517 12.536041 48 H 9.718156 8.765714 4.630847 10.952529 10.099849 21 22 23 24 25 21 C 0.000000 22 C 6.888168 0.000000 23 C 4.793348 8.844416 0.000000 24 C 7.843445 2.537864 9.783521 0.000000 25 C 2.091330 7.716183 5.337605 8.015993 0.000000 26 C 8.969162 3.031491 11.090748 1.400543 9.219292 27 C 7.912399 3.763493 9.721793 1.400290 7.723143 28 C 9.999693 4.411581 12.189331 2.421707 10.038389 29 C 9.060255 4.946471 10.952162 2.422041 8.678485 30 C 10.041664 5.207868 12.127879 2.794155 9.794106 31 C 11.273699 6.619060 13.399582 4.229328 10.874741 32 H 4.832762 4.221058 4.846772 5.693995 5.970484 33 H 3.238878 3.841715 6.110481 4.618012 3.884569 34 H 2.644492 4.519761 5.146219 5.958017 4.136262 35 H 6.343526 4.880737 5.735048 4.918808 6.513624 36 H 6.019838 5.791755 4.337357 6.413462 6.495763 37 H 6.910565 4.656949 5.955596 5.393449 7.551924 38 H 3.704533 5.656328 5.087182 5.589023 3.184293 39 H 4.595402 7.261744 3.369127 7.389945 4.182212 40 H 4.722669 8.516337 2.161401 9.973839 6.026989 41 H 5.583599 9.420759 2.144272 9.812075 5.308395 42 H 1.080324 6.936040 4.875484 8.214161 3.150688 43 H 7.627203 1.079887 9.814679 2.942651 8.520781 44 H 3.135597 8.553190 5.900951 8.605962 1.080413 45 H 9.184791 2.744479 11.344372 2.162215 9.659690 46 H 7.222584 4.025589 8.807567 2.146609 6.914152 47 H 10.899826 5.074693 13.184822 3.404348 11.000940 48 H 9.327633 5.884766 11.093436 3.405004 8.707939 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453949 2.454116 1.435173 32 H 6.803784 6.149489 8.073728 7.527959 8.391104 33 H 5.758089 4.829091 6.832833 6.067740 6.966272 34 H 7.024168 6.363351 8.231492 7.673476 8.518192 35 H 6.212575 4.762670 7.163997 5.943250 7.049129 36 H 7.669873 6.423374 8.739009 7.662083 8.736768 37 H 6.492419 5.654829 7.606908 6.901458 7.786459 38 H 6.948515 5.178300 7.790287 6.254725 7.489964 39 H 8.782987 6.971429 9.664030 8.044319 9.336826 40 H 11.151127 10.207627 12.381882 11.535478 12.558970 41 H 11.193821 9.449404 12.122713 10.524678 11.819564 42 H 9.271540 8.449109 10.384245 9.654565 10.558902 43 H 2.929380 4.299323 4.257791 5.300006 5.282794 44 H 9.813026 8.162562 10.524846 8.998808 10.153690 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797791 0.000000 33 H 8.280685 3.311173 0.000000 34 H 9.882510 2.593383 1.778221 0.000000 35 H 8.298478 3.058451 4.284245 4.731332 0.000000 36 H 10.024487 2.492506 4.744045 4.530427 1.775870 37 H 9.105356 2.474289 4.898210 4.856639 1.774414 38 H 8.657013 4.034874 2.572959 3.479160 3.481821 39 H 10.487237 4.307461 4.508506 4.617101 3.520616 40 H 13.918414 4.511665 6.141404 4.677961 6.461269 41 H 12.964919 5.797726 6.571336 6.157230 5.546285 42 H 11.839167 4.756544 3.631925 2.540548 6.742447 43 H 6.622691 5.156362 4.672026 5.293992 5.938841 44 H 11.139162 6.907514 4.774857 5.187930 7.120446 45 H 4.583612 6.828087 6.012587 7.076970 6.644773 46 H 4.597285 5.590124 4.284164 5.828401 3.961237 47 H 2.675855 8.947504 7.747327 9.089464 8.164028 48 H 2.675816 8.060177 6.518546 8.176539 6.188610 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980309 4.815870 0.000000 39 H 3.153413 4.692143 2.393191 0.000000 40 H 4.969763 6.178782 6.022907 4.948358 0.000000 41 H 4.520740 6.287328 4.733349 2.493878 4.298097 42 H 6.245885 7.042965 4.521950 5.253643 4.319419 43 H 6.830316 5.623546 6.644812 8.319557 9.356119 44 H 7.183506 8.308046 3.708119 4.556738 6.825956 45 H 7.949679 6.655002 7.500368 9.294676 11.201838 46 H 5.632056 5.100567 4.219773 5.944610 9.440882 47 H 9.706870 8.492795 8.836527 10.724851 13.291596 48 H 7.932592 7.349244 6.310183 8.009599 11.864276 41 42 43 44 45 41 H 0.000000 42 H 6.041428 0.000000 43 H 10.463958 7.607113 0.000000 44 H 5.538931 4.166621 9.360774 0.000000 45 H 11.637316 9.365278 2.295177 10.335159 0.000000 46 H 8.426309 7.828553 4.766023 7.323475 4.294959 47 H 13.175715 11.237773 4.714513 11.497664 2.454782 48 H 10.460255 10.015506 6.315935 8.905055 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627145 0.0596585 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8998581577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8577422677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000007 0.000003 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 499. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3395 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 499. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2293 1677. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000816 -0.000003741 -0.000002104 2 9 0.000000460 -0.000002326 -0.000000439 3 9 -0.000000235 0.000001982 0.000000496 4 8 -0.000000105 0.000001756 0.000000649 5 7 0.000000557 -0.000000827 0.000003206 6 7 0.000000031 -0.000000119 -0.000001925 7 7 -0.000000066 0.000000726 0.000004439 8 7 0.000000043 -0.000000460 0.000005905 9 7 -0.000000010 0.000001887 -0.000000707 10 6 -0.000000126 0.000000445 -0.000000051 11 6 0.000000071 -0.000000645 -0.000001856 12 6 0.000000119 -0.000001265 0.000001785 13 6 -0.000000057 0.000000601 0.000000587 14 6 -0.000000310 0.000001285 -0.000002935 15 6 0.000000138 -0.000001169 -0.000001874 16 6 -0.000000124 -0.000000598 -0.000000271 17 6 -0.000000493 0.000002348 0.000000493 18 6 0.000000310 -0.000001843 -0.000001782 19 6 0.000000239 -0.000000198 0.000000178 20 6 -0.000000450 0.000002953 0.000000675 21 6 0.000000203 -0.000001818 0.000004231 22 6 0.000000332 -0.000003015 -0.000002202 23 6 -0.000000459 0.000001563 0.000000329 24 6 -0.000000010 -0.000000718 -0.000001518 25 6 0.000000170 0.000000373 0.000005213 26 6 0.000000264 -0.000001785 -0.000001855 27 6 -0.000000153 0.000000802 -0.000000804 28 6 0.000000441 -0.000001007 -0.000001850 29 6 -0.000000275 0.000001728 -0.000000766 30 6 -0.000000073 0.000000502 -0.000000988 31 6 -0.000000796 0.000001370 -0.000000588 32 1 0.000000113 -0.000001362 -0.000002256 33 1 0.000000252 -0.000001507 0.000001557 34 1 0.000000587 -0.000002580 0.000001123 35 1 -0.000000438 0.000002198 -0.000002791 36 1 -0.000000374 0.000001785 -0.000003031 37 1 -0.000000225 0.000000722 -0.000004427 38 1 -0.000000283 0.000001686 0.000001975 39 1 -0.000000659 0.000003434 0.000000804 40 1 0.000000172 -0.000001186 -0.000000213 41 1 -0.000000703 0.000004232 0.000000942 42 1 0.000000680 -0.000002960 0.000003779 43 1 0.000000652 -0.000004477 -0.000002340 44 1 -0.000000139 0.000001663 0.000006606 45 1 0.000000511 -0.000003051 -0.000002752 46 1 -0.000000298 0.000001649 -0.000000472 47 1 0.000000214 -0.000001872 -0.000002205 48 1 -0.000000515 0.000002839 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006606 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000114 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 184 DE= 6.37D-12 DEPred=-7.75D-11 R=-8.22D-02 Trust test=-8.22D-02 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00261 0.00304 0.00455 0.00505 0.00658 Eigenvalues --- 0.00767 0.00924 0.01246 0.01497 0.01609 Eigenvalues --- 0.01700 0.01865 0.01938 0.02022 0.02101 Eigenvalues --- 0.02149 0.02153 0.02164 0.02196 0.02208 Eigenvalues --- 0.02213 0.02220 0.02244 0.02250 0.02274 Eigenvalues --- 0.02277 0.02284 0.02290 0.02331 0.02473 Eigenvalues --- 0.02519 0.02702 0.02713 0.03690 0.03893 Eigenvalues --- 0.04998 0.05272 0.05368 0.05616 0.05640 Eigenvalues --- 0.05709 0.06020 0.06566 0.06627 0.06875 Eigenvalues --- 0.07640 0.08430 0.08596 0.09317 0.12378 Eigenvalues --- 0.14563 0.15363 0.15491 0.15887 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16023 Eigenvalues --- 0.16038 0.16107 0.16211 0.16446 0.16860 Eigenvalues --- 0.17604 0.19526 0.21128 0.21919 0.22141 Eigenvalues --- 0.22821 0.22968 0.23290 0.23918 0.24114 Eigenvalues --- 0.24304 0.24751 0.24864 0.25011 0.25254 Eigenvalues --- 0.25505 0.25905 0.26156 0.26648 0.27274 Eigenvalues --- 0.28556 0.29018 0.29902 0.31221 0.32273 Eigenvalues --- 0.32724 0.33193 0.34157 0.34515 0.34525 Eigenvalues --- 0.34603 0.34667 0.34824 0.35054 0.35079 Eigenvalues --- 0.35490 0.35521 0.35565 0.35636 0.35665 Eigenvalues --- 0.35755 0.35872 0.36059 0.36134 0.36375 Eigenvalues --- 0.36594 0.40518 0.41679 0.42130 0.42601 Eigenvalues --- 0.43096 0.43614 0.44327 0.46046 0.46512 Eigenvalues --- 0.46753 0.46932 0.47559 0.47833 0.48015 Eigenvalues --- 0.48305 0.49144 0.49683 0.50204 0.52377 Eigenvalues --- 0.52562 0.53618 0.55444 0.56466 0.61635 Eigenvalues --- 0.64380 0.65612 1.29452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.40502995D-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= 2.60631369D-03 Quartic linear search produced a step of -0.57727. Iteration 1 RMS(Cart)= 0.00004379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 0.00000 2.61909 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -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 0.000219 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.552635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700902 2.596245 2 9 0 -3.549673 -1.000735 1.766274 3 9 0 -6.991797 -0.957054 -1.399279 4 8 0 -0.814823 0.236765 -1.265395 5 7 0 -2.119567 2.019188 0.700772 6 7 0 1.555877 -1.052541 0.249814 7 7 0 -1.849174 2.725826 -0.421475 8 7 0 -3.659151 3.572176 0.623358 9 7 0 8.633495 0.989708 -1.670663 10 6 0 -1.514222 -0.222253 -0.134409 11 6 0 -0.878661 -1.580666 0.289010 12 6 0 -1.367548 0.817604 1.004268 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819004 -2.561792 -0.886273 15 6 0 0.489605 -1.408133 0.897893 16 6 0 -3.943031 -0.806585 0.487184 17 6 0 -3.470919 -0.247090 -1.766972 18 6 0 2.659171 -0.984110 1.074747 19 6 0 -5.286097 -0.988975 0.207901 20 6 0 -4.810052 -0.419443 -2.100330 21 6 0 -3.204223 2.529791 1.300481 22 6 0 2.417775 -1.300099 2.383185 23 6 0 -5.695333 -0.787484 -1.100847 24 6 0 3.954251 -0.573961 0.498318 25 6 0 -2.799526 3.644627 -0.422024 26 6 0 5.152419 -0.726644 1.207261 27 6 0 3.990775 -0.017044 -0.785941 28 6 0 6.357902 -0.324106 0.655500 29 6 0 5.190848 0.386997 -1.349294 30 6 0 6.380026 0.235823 -0.627368 31 6 0 7.626260 0.652465 -1.204456 32 1 0 -1.530055 -1.997439 1.061942 33 1 0 -0.313450 1.081781 1.108050 34 1 0 -1.735761 0.429439 1.952768 35 1 0 -0.160519 -2.178912 -1.666714 36 1 0 -1.815211 -2.714694 -1.308038 37 1 0 -0.436367 -3.526949 -0.546335 38 1 0 -1.012985 1.183512 -1.365897 39 1 0 -2.758180 0.034111 -2.532325 40 1 0 -5.982970 -1.275822 0.984925 41 1 0 -5.163931 -0.272657 -3.113425 42 1 0 -3.613645 2.120704 2.212688 43 1 0 3.102707 -1.306905 3.218037 44 1 0 -2.867067 4.390568 -1.200680 45 1 0 5.152882 -1.174196 2.194837 46 1 0 3.064534 0.097226 -1.336305 47 1 0 7.280864 -0.447121 1.210459 48 1 0 5.210542 0.819854 -2.342997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599732 4.266360 6.292705 0.000000 5 N 5.073783 3.507197 6.083326 2.957228 0.000000 6 N 2.560109 5.326253 8.705822 3.094897 4.811213 7 N 5.960536 4.643835 6.400490 2.824448 1.353472 8 N 7.159358 4.714844 5.975911 4.773107 2.188169 9 N 9.347972 12.814210 15.748437 9.486932 11.059470 10 C 3.851018 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106917 6.372569 2.392343 3.829928 12 C 3.663074 2.940864 6.368565 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855128 14 C 3.920842 4.114542 6.398572 2.824124 5.019518 15 C 1.745011 4.151605 7.839123 3.014471 4.311980 16 C 5.234333 1.352219 3.588365 3.734407 3.369812 17 C 6.251441 3.613587 3.610516 2.746004 3.612745 18 C 2.534319 6.247258 9.963068 4.362962 5.656501 19 C 6.542721 2.333202 2.343813 4.864702 4.395324 20 C 7.400209 4.108172 2.353828 4.133954 4.586044 21 C 5.943034 3.577837 5.813132 4.189382 1.340465 22 C 1.715535 6.006716 10.147155 5.111142 5.868190 23 C 7.497853 3.587439 1.341132 4.989543 4.889718 24 C 3.981576 7.622252 11.115916 5.148983 6.607320 25 C 7.097811 5.189486 6.301241 4.032845 2.089274 26 C 4.705541 8.724336 12.422927 6.530710 7.789603 27 C 4.968967 8.021210 11.039777 4.836121 6.610056 28 C 6.079533 9.992581 13.521730 7.446636 8.795485 29 C 6.287215 9.382392 12.256663 6.008136 7.765886 30 C 6.759385 10.288709 13.447098 7.223083 8.785638 31 C 8.190408 11.681601 14.707688 8.451533 10.023920 32 H 2.775223 2.359738 6.080348 3.304500 4.075692 33 H 3.334308 3.904263 7.419155 2.568786 2.075252 34 H 3.346359 2.317424 6.386274 3.352882 2.059637 35 H 4.388041 4.965871 6.944841 2.534693 5.202586 36 H 4.787518 3.923954 5.467601 3.116682 5.151465 37 H 3.827486 4.628455 7.092639 3.850432 5.928582 38 H 5.212857 4.584344 6.350537 0.972470 2.488774 39 H 6.458628 4.491695 4.493296 2.328694 3.847242 40 H 6.949121 2.570430 2.608405 5.836231 5.085638 41 H 8.353037 5.191087 2.597651 4.752838 5.391549 42 H 5.823241 3.153849 5.825016 4.845584 2.128019 43 H 2.452409 6.815828 11.105900 6.150701 6.683687 44 H 8.043804 6.191519 6.756471 4.633570 3.130130 45 H 4.439175 8.714827 12.667203 7.041130 8.081983 46 H 4.898318 7.387777 10.111640 3.882513 5.892243 47 H 6.780115 10.858911 14.518251 8.493392 9.731936 48 H 7.108274 9.845914 12.367096 6.148678 8.027044 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980262 2.254773 0.000000 9 N 7.612601 10.698641 12.768744 0.000000 10 C 3.203516 2.980901 4.424096 10.334655 0.000000 11 C 2.491470 4.471304 5.864699 10.046305 1.558366 12 C 3.551486 2.430230 3.603360 10.354020 1.549000 13 C 4.652254 3.361868 4.203363 11.780537 1.536038 14 C 3.034566 5.407051 6.926109 10.128088 2.553835 15 C 1.297454 4.929527 6.487760 8.869615 2.547014 16 C 5.509521 4.205689 4.390065 12.886115 2.574282 17 C 5.475842 3.643988 4.509535 12.167818 2.548439 18 C 1.379295 6.027228 7.802864 6.864821 4.411315 19 C 6.842397 5.099833 4.860417 14.184472 3.864204 20 C 6.815353 4.634444 4.967501 13.524026 3.842684 21 C 6.049426 2.199937 1.323639 12.301672 3.533944 22 C 2.314179 6.502387 7.985304 7.766084 4.791725 23 C 7.380690 5.253364 5.111316 14.449859 4.328415 24 C 2.458250 6.739017 8.670062 5.389329 5.516180 25 C 6.440830 1.321879 1.355371 11.803460 4.085033 26 C 3.736045 7.974625 9.821638 4.831790 6.818988 27 C 2.841439 6.462289 8.566796 4.832301 5.547215 28 C 4.873874 8.821454 10.748181 3.509340 7.912311 29 C 4.224031 7.476154 9.610370 3.509752 6.841425 30 C 5.069689 8.600130 10.652729 2.595174 7.922878 31 C 6.470820 9.731174 11.799412 1.160001 9.244380 32 H 3.327965 4.961007 5.978797 10.940197 2.140745 33 H 2.964166 2.720437 4.198894 9.368967 2.164731 34 H 3.991390 3.305040 3.917086 10.998392 2.197746 35 H 2.808524 5.334663 7.110547 9.347452 2.830015 36 H 4.068647 5.512387 6.830457 11.091869 2.771329 37 H 3.274994 6.411616 7.883660 10.194445 3.500353 38 H 3.769549 1.992455 4.082285 9.653239 1.934936 39 H 5.247113 3.539394 4.825763 11.464113 2.713513 40 H 7.577892 5.922788 5.388315 15.027502 4.725740 41 H 7.554827 5.217769 5.568721 13.929971 4.711417 42 H 6.375446 3.227746 2.152861 12.897752 3.925033 43 H 3.356744 7.350516 8.732726 7.730681 5.807874 44 H 7.161969 2.101102 2.150413 12.002069 4.923946 45 H 4.091010 8.431135 10.131610 5.633759 7.126139 46 H 2.472607 5.647210 7.818152 5.649925 4.744642 47 H 5.836511 9.802469 11.669763 3.492126 8.900156 48 H 4.856451 7.560725 9.749153 3.492491 7.154460 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900730 3.870975 2.495323 0.000000 16 C 3.166834 3.088442 1.393901 3.837535 4.492082 17 C 3.567252 3.638340 1.394849 3.628516 4.912767 18 C 3.672808 4.411984 5.890262 4.293295 2.217677 19 C 4.447715 4.387819 2.448947 4.860647 5.831854 20 C 4.744809 4.797879 2.438521 4.689569 6.168728 21 C 4.829821 2.528380 3.456450 6.032859 5.414212 22 C 3.915454 4.551346 6.182100 4.770531 2.436309 23 C 5.075546 5.073218 2.792477 5.193534 6.529443 24 C 4.941083 5.523946 7.021227 5.352806 3.585983 25 C 5.612395 3.475188 4.082788 6.531282 6.171787 26 C 6.160070 6.703423 8.326685 6.588516 4.722497 27 C 5.226073 5.710789 7.009147 5.442406 4.126575 28 C 7.353985 7.817142 9.424481 7.674130 5.972502 29 C 6.587464 6.981206 8.277656 6.710296 5.511264 30 C 7.538429 7.938867 9.403977 7.727854 6.302863 31 C 8.919137 9.262522 10.705723 9.041857 7.719961 32 H 1.093361 2.820319 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624640 34 H 2.746494 1.088993 2.863170 4.224696 3.072732 35 H 2.167598 4.191679 3.541384 1.090545 2.755716 36 H 2.171107 4.245502 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726280 38 H 3.224505 2.424311 2.713551 3.780869 3.754883 39 H 3.755000 3.880104 2.130443 3.634364 4.939086 40 H 5.160542 5.068030 3.424298 5.641067 6.474512 41 H 5.625921 5.705838 3.422496 5.392470 7.024418 42 H 4.988067 2.864141 3.752887 6.272109 5.569384 43 H 4.950297 5.421945 7.181670 5.813770 3.495943 44 H 6.467501 4.458298 4.880758 7.254566 7.021124 45 H 6.338526 6.921035 8.607435 6.861639 4.845920 46 H 4.583204 5.063652 6.148120 4.728084 3.726662 47 H 8.289261 8.742830 10.415729 8.629947 6.866036 48 H 7.054668 7.380749 8.513481 7.064914 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796806 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512647 4.146259 6.839434 4.231979 4.779349 22 C 6.655691 7.280752 1.367527 8.011136 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900715 7.769912 1.475711 9.254221 9.142748 25 C 4.684821 4.171944 7.311833 5.296236 4.834831 26 C 9.124259 9.134440 2.510007 10.489526 10.501684 27 C 8.074001 7.529423 2.484058 9.380444 8.907530 28 C 10.313599 10.123241 3.780473 11.671551 11.503342 29 C 9.392818 8.694983 3.763681 10.681036 10.061431 30 C 10.435245 9.928395 4.269683 11.759942 11.305611 31 C 11.782995 11.147781 5.704833 13.092672 12.514529 32 H 2.751533 3.851419 4.310060 3.981738 4.821661 33 H 4.138267 4.472277 3.620150 5.461274 5.724229 34 H 2.923650 4.159920 4.699411 4.202540 5.157467 35 H 4.563984 3.834154 4.110208 5.585847 4.990181 36 H 3.375103 3.006836 5.356555 4.162119 3.855513 37 H 4.556889 4.632055 4.321608 5.525402 5.585751 38 H 3.997444 2.872094 4.913253 5.045396 4.186475 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413924 4.632982 7.091051 4.060341 5.146441 43 H 7.572998 8.317817 2.212378 8.918185 9.575195 44 H 5.569289 4.710966 8.037663 6.064263 5.265051 45 H 9.262118 9.535481 2.740315 10.628006 10.875576 46 H 7.297119 6.558671 2.673345 8.561393 7.928416 47 H 11.252917 11.158223 4.654763 12.618528 12.536041 48 H 9.718185 8.765725 4.630847 10.952551 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793362 8.844421 0.000000 24 C 7.843500 2.537864 9.783526 0.000000 25 C 2.091331 7.716200 5.337613 8.016047 0.000000 26 C 8.969200 3.031489 11.090753 1.400543 9.219328 27 C 7.912492 3.763498 9.721801 1.400290 7.723241 28 C 9.999748 4.411581 12.189337 2.421708 10.038445 29 C 9.060359 4.946476 10.952172 2.422041 8.678597 30 C 10.041749 5.207870 12.127887 2.794155 9.794196 31 C 11.273795 6.619062 13.399591 4.229328 10.874845 32 H 4.832759 4.221058 4.846771 5.693994 5.970479 33 H 3.238879 3.841732 6.110486 4.618064 3.884570 34 H 2.644493 4.519781 5.146230 5.958059 4.136263 35 H 6.343522 4.880737 5.735019 4.918797 6.513618 36 H 6.019830 5.791751 4.337328 6.413451 6.495758 37 H 6.910562 4.656939 5.955575 5.393419 7.551919 38 H 3.704533 5.656328 5.087185 5.589046 3.184292 39 H 4.595408 7.261740 3.369127 7.389944 4.182213 40 H 4.722679 8.516351 2.161401 9.973853 6.026993 41 H 5.583613 9.420755 2.144272 9.812069 5.308405 42 H 1.080324 6.936065 4.875500 8.214215 3.150689 43 H 7.627230 1.079887 9.814686 2.942653 8.520802 44 H 3.135597 8.553206 5.900956 8.606016 1.080414 45 H 9.184803 2.744473 11.344375 2.162216 9.659700 46 H 7.222696 4.025595 8.807577 2.146609 6.914272 47 H 10.899870 5.074691 13.184827 3.404348 11.000985 48 H 9.327759 5.884771 11.093447 3.405004 8.708080 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149487 8.073728 7.527956 8.391103 33 H 5.758122 4.829178 6.832879 6.067829 6.966343 34 H 7.024196 6.363418 8.231531 7.673547 8.518250 35 H 6.212578 4.762633 7.163993 5.943212 7.049108 36 H 7.669872 6.423346 8.739002 7.662053 8.736748 37 H 6.492407 5.654771 7.606885 6.901396 7.786414 38 H 6.948528 5.178349 7.790310 6.254778 7.490003 39 H 8.782985 6.971432 9.664031 8.044323 9.336828 40 H 11.151140 10.207647 12.381897 11.535499 12.558990 41 H 11.193816 9.449400 12.122709 10.524673 11.819559 42 H 9.271578 8.449198 10.384299 9.654665 10.558984 43 H 2.929376 4.299331 4.257791 5.300014 5.282799 44 H 9.813063 8.162662 10.524904 8.998925 10.153783 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280760 3.311170 0.000000 34 H 9.882573 2.593380 1.778220 0.000000 35 H 8.298452 3.058451 4.284252 4.731335 0.000000 36 H 10.024463 2.492504 4.744048 4.530424 1.775870 37 H 9.105306 2.474290 4.898213 4.856639 1.774414 38 H 8.657057 4.034874 2.572957 3.479162 3.481822 39 H 10.487240 4.307463 4.508508 4.617108 3.520596 40 H 13.918435 4.511664 6.141409 4.677971 6.461245 41 H 12.964914 5.797725 6.571341 6.157240 5.546252 42 H 11.839260 4.756540 3.631925 2.540549 6.742443 43 H 6.622697 5.156361 4.672043 5.294012 5.938841 44 H 11.139271 6.907510 4.774858 5.187931 7.120440 45 H 4.583611 6.828091 6.012596 7.076979 6.644792 46 H 4.597284 5.590121 4.284272 5.828481 3.961179 47 H 2.675855 8.947504 7.747363 9.089494 8.164031 48 H 2.675816 8.060173 6.518651 8.176621 6.188558 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980317 4.815871 0.000000 39 H 3.153411 4.692134 2.393195 0.000000 40 H 4.969733 6.178764 6.022909 4.948357 0.000000 41 H 4.520718 6.287307 4.733353 2.493877 4.298097 42 H 6.245875 7.042961 4.521950 5.253650 4.319432 43 H 6.830310 5.623535 6.644813 8.319554 9.356135 44 H 7.183500 8.308041 3.708116 4.556737 6.825957 45 H 7.949691 6.655012 7.500368 9.294674 11.201848 46 H 5.632016 5.100491 4.219840 5.944615 9.440905 47 H 9.706868 8.492781 8.836544 10.724850 13.291610 48 H 7.932551 7.349168 6.310250 8.009604 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041444 0.000000 43 H 10.463956 7.607142 0.000000 44 H 5.538939 4.166622 9.360793 0.000000 45 H 11.637313 9.365291 2.295162 10.335169 0.000000 46 H 8.426304 7.828658 4.766033 7.323597 4.294959 47 H 13.175710 11.237816 4.714509 11.497710 2.454781 48 H 10.460250 10.015625 6.315946 8.905204 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978187476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557028942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2761 1524. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003554 -0.000002343 2 9 0.000000365 -0.000002286 -0.000000509 3 9 -0.000000310 0.000002021 0.000000493 4 8 -0.000000323 0.000001705 0.000000540 5 7 0.000000295 -0.000000847 0.000003139 6 7 0.000000355 -0.000000243 -0.000001628 7 7 -0.000000065 0.000000511 0.000004192 8 7 0.000000106 -0.000000688 0.000005670 9 7 -0.000000197 0.000001973 -0.000000657 10 6 -0.000000021 0.000000224 0.000000106 11 6 0.000000023 -0.000000363 -0.000001739 12 6 0.000000216 -0.000001175 0.000001514 13 6 -0.000000134 0.000000635 0.000000150 14 6 -0.000000238 0.000001045 -0.000003120 15 6 0.000000007 -0.000001525 -0.000001715 16 6 0.000000088 -0.000000564 0.000000183 17 6 -0.000000415 0.000002428 0.000000628 18 6 0.000000270 -0.000001590 -0.000001779 19 6 0.000000123 -0.000000170 0.000000102 20 6 -0.000000475 0.000002917 0.000000702 21 6 0.000000443 -0.000001733 0.000004264 22 6 0.000000546 -0.000003120 -0.000002303 23 6 -0.000000337 0.000001594 0.000000290 24 6 0.000000016 -0.000000805 -0.000001535 25 6 0.000000141 0.000000523 0.000005753 26 6 0.000000218 -0.000001876 -0.000002122 27 6 -0.000000188 0.000001016 -0.000000749 28 6 0.000000185 -0.000001094 -0.000001793 29 6 -0.000000297 0.000001630 -0.000000542 30 6 0.000000055 0.000000673 -0.000001180 31 6 -0.000000605 0.000001253 -0.000000613 32 1 0.000000166 -0.000001319 -0.000002203 33 1 0.000000320 -0.000001540 0.000001645 34 1 0.000000464 -0.000002599 0.000001089 35 1 -0.000000439 0.000002209 -0.000002738 36 1 -0.000000384 0.000001763 -0.000003045 37 1 -0.000000221 0.000000701 -0.000004452 38 1 -0.000000304 0.000001812 0.000001937 39 1 -0.000000537 0.000003429 0.000000824 40 1 0.000000177 -0.000001181 -0.000000185 41 1 -0.000000736 0.000004248 0.000000966 42 1 0.000000572 -0.000002858 0.000003835 43 1 0.000000695 -0.000004405 -0.000002363 44 1 -0.000000133 0.000001638 0.000006626 45 1 0.000000502 -0.000003160 -0.000002685 46 1 -0.000000281 0.000001685 -0.000000445 47 1 0.000000274 -0.000001913 -0.000002212 48 1 -0.000000521 0.000002974 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 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 0.000000402 RMS 0.000000078 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -2.64D-11 DEPred=-3.55D-11 R= 7.42D-01 Trust test= 7.42D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00261 0.00304 0.00455 0.00505 0.00658 Eigenvalues --- 0.00767 0.00924 0.01246 0.01497 0.01609 Eigenvalues --- 0.01700 0.01865 0.01938 0.02022 0.02101 Eigenvalues --- 0.02149 0.02153 0.02164 0.02196 0.02208 Eigenvalues --- 0.02213 0.02220 0.02244 0.02250 0.02274 Eigenvalues --- 0.02277 0.02284 0.02290 0.02331 0.02473 Eigenvalues --- 0.02519 0.02702 0.02713 0.03690 0.03893 Eigenvalues --- 0.04998 0.05272 0.05368 0.05616 0.05640 Eigenvalues --- 0.05709 0.06020 0.06566 0.06627 0.06875 Eigenvalues --- 0.07640 0.08430 0.08596 0.09317 0.12378 Eigenvalues --- 0.14563 0.15363 0.15491 0.15887 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16023 Eigenvalues --- 0.16038 0.16107 0.16211 0.16446 0.16860 Eigenvalues --- 0.17604 0.19526 0.21128 0.21919 0.22141 Eigenvalues --- 0.22821 0.22968 0.23290 0.23918 0.24114 Eigenvalues --- 0.24304 0.24751 0.24864 0.25011 0.25254 Eigenvalues --- 0.25505 0.25905 0.26156 0.26648 0.27274 Eigenvalues --- 0.28556 0.29018 0.29902 0.31221 0.32273 Eigenvalues --- 0.32724 0.33193 0.34157 0.34515 0.34525 Eigenvalues --- 0.34603 0.34667 0.34824 0.35054 0.35079 Eigenvalues --- 0.35490 0.35521 0.35565 0.35636 0.35665 Eigenvalues --- 0.35755 0.35872 0.36059 0.36134 0.36375 Eigenvalues --- 0.36594 0.40518 0.41679 0.42130 0.42601 Eigenvalues --- 0.43096 0.43614 0.44327 0.46046 0.46512 Eigenvalues --- 0.46753 0.46932 0.47559 0.47833 0.48015 Eigenvalues --- 0.48305 0.49144 0.49683 0.50204 0.52377 Eigenvalues --- 0.52562 0.53618 0.55444 0.56466 0.61635 Eigenvalues --- 0.64380 0.65612 1.29452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.69881360D-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= 2.60631356D-03 Quartic linear search produced a step of -0.27429. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 -0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 -0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 0.00000 0.00000 -0.00000 -0.00000 2.26769 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 -0.00000 0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 -0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 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3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 -0.00001 -0.00000 -3.13067 D102 0.02399 0.00000 0.00000 -0.00000 -0.00000 0.02399 D103 0.00931 -0.00000 0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13284 0.00000 -0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 -0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 0.00000 0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 0.00000 0.00000 -0.00493 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.977419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700889 2.596252 2 9 0 -3.549672 -1.000738 1.766274 3 9 0 -6.991792 -0.957079 -1.399285 4 8 0 -0.814824 0.236769 -1.265393 5 7 0 -2.119575 2.019195 0.700765 6 7 0 1.555877 -1.052528 0.249820 7 7 0 -1.849180 2.725830 -0.421483 8 7 0 -3.659164 3.572177 0.623341 9 7 0 8.633503 0.989681 -1.670671 10 6 0 -1.514223 -0.222248 -0.134407 11 6 0 -0.878660 -1.580657 0.289018 12 6 0 -1.367554 0.817613 1.004267 13 6 0 -2.998775 -0.433040 -0.467700 14 6 0 -0.819003 -2.561791 -0.886258 15 6 0 0.489607 -1.408121 0.897901 16 6 0 -3.943029 -0.806590 0.487184 17 6 0 -3.470918 -0.247092 -1.766972 18 6 0 2.659173 -0.984099 1.074751 19 6 0 -5.286094 -0.988989 0.207899 20 6 0 -4.810050 -0.419452 -2.100331 21 6 0 -3.204236 2.529796 1.300468 22 6 0 2.417779 -1.300088 2.383189 23 6 0 -5.695329 -0.787500 -1.100850 24 6 0 3.954253 -0.573954 0.498320 25 6 0 -2.799534 3.644628 -0.422038 26 6 0 5.152427 -0.726688 1.207243 27 6 0 3.990772 -0.016995 -0.785920 28 6 0 6.357911 -0.324156 0.655480 29 6 0 5.190846 0.387040 -1.349275 30 6 0 6.380030 0.235816 -0.627370 31 6 0 7.626267 0.652447 -1.204461 32 1 0 -1.530052 -1.997426 1.061953 33 1 0 -0.313457 1.081792 1.108051 34 1 0 -1.735769 0.429450 1.952767 35 1 0 -0.160523 -2.178912 -1.666705 36 1 0 -1.815210 -2.714701 -1.308018 37 1 0 -0.436358 -3.526944 -0.546316 38 1 0 -1.012987 1.183515 -1.365898 39 1 0 -2.758179 0.034114 -2.532324 40 1 0 -5.982966 -1.275841 0.984921 41 1 0 -5.163928 -0.272668 -3.113427 42 1 0 -3.613659 2.120711 2.212676 43 1 0 3.102712 -1.306893 3.218040 44 1 0 -2.867075 4.390566 -1.200696 45 1 0 5.152893 -1.174275 2.194803 46 1 0 3.064526 0.097313 -1.336268 47 1 0 7.280879 -0.447211 1.210421 48 1 0 5.210536 0.819930 -2.342964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599734 4.266360 6.292705 0.000000 5 N 5.073790 3.507204 6.083330 2.957228 0.000000 6 N 2.560109 5.326251 8.705820 3.094896 4.811215 7 N 5.960541 4.643841 6.400498 2.824447 1.353472 8 N 7.159367 4.714853 5.975916 4.773105 2.188169 9 N 9.347971 12.814215 15.748440 9.486939 11.059489 10 C 3.851022 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106911 6.372566 2.392343 3.829927 12 C 3.663081 2.940866 6.368566 2.407124 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855128 14 C 3.920838 4.114531 6.398564 2.824128 5.019518 15 C 1.745011 4.151603 7.839121 3.014472 4.311982 16 C 5.234335 1.352219 3.588365 3.734407 3.369816 17 C 6.251445 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247259 9.963067 4.362963 5.656508 19 C 6.542722 2.333202 2.343813 4.864702 4.395330 20 C 7.400211 4.108172 2.353828 4.133954 4.586043 21 C 5.943043 3.577845 5.813135 4.189380 1.340465 22 C 1.715535 6.006719 10.147157 5.111145 5.868200 23 C 7.497854 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622253 11.115916 5.148986 6.607329 25 C 7.097818 5.189494 6.301249 4.032843 2.089274 26 C 4.705541 8.724343 12.422927 6.530717 7.789635 27 C 4.968965 8.021206 11.039777 4.836118 6.610041 28 C 6.079533 9.992589 13.521731 7.446644 8.795517 29 C 6.287213 9.382389 12.256664 6.008135 7.765878 30 C 6.759385 10.288712 13.447099 7.223088 8.785652 31 C 8.190407 11.681605 14.707690 8.451539 10.023938 32 H 2.775222 2.359729 6.080346 3.304500 4.075689 33 H 3.334313 3.904264 7.419156 2.568787 2.075252 34 H 3.346368 2.317426 6.386273 3.352882 2.059637 35 H 4.388042 4.965860 6.944827 2.534694 5.202586 36 H 4.787513 3.923939 5.467592 3.116692 5.151468 37 H 3.827478 4.628446 7.092634 3.850434 5.928582 38 H 5.212860 4.584346 6.350540 0.972470 2.488773 39 H 6.458632 4.491694 4.493296 2.328694 3.847236 40 H 6.949121 2.570430 2.608405 5.836231 5.085646 41 H 8.353040 5.191087 2.597651 4.752838 5.391547 42 H 5.823252 3.153857 5.825017 4.845583 2.128019 43 H 2.452409 6.815833 11.105902 6.150704 6.683699 44 H 8.043809 6.191528 6.756481 4.633568 3.130130 45 H 4.439175 8.714838 12.667202 7.041139 8.082029 46 H 4.898316 7.387767 10.111639 3.882502 5.892202 47 H 6.780116 10.858922 14.518252 8.493402 9.731981 48 H 7.108273 9.845909 12.367097 6.148674 8.027020 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980263 2.254773 0.000000 9 N 7.612601 10.698660 12.768768 0.000000 10 C 3.203516 2.980901 4.424094 10.334662 0.000000 11 C 2.491471 4.471303 5.864697 10.046306 1.558366 12 C 3.551489 2.430230 3.603360 10.354035 1.549000 13 C 4.652253 3.361869 4.203361 11.780542 1.536038 14 C 3.034568 5.407052 6.926108 10.128086 2.553835 15 C 1.297455 4.929528 6.487762 8.869615 2.547015 16 C 5.509519 4.205695 4.390071 12.886120 2.574282 17 C 5.475843 3.643987 4.509528 12.167822 2.548439 18 C 1.379295 6.027233 7.802872 6.864821 4.411317 19 C 6.842395 5.099841 4.860424 14.184475 3.864204 20 C 6.815352 4.634445 4.967497 13.524029 3.842684 21 C 6.049429 2.199937 1.323639 12.301694 3.533943 22 C 2.314179 6.502395 7.985316 7.766083 4.791730 23 C 7.380688 5.253370 5.111319 14.449862 4.328414 24 C 2.458250 6.739024 8.670073 5.389328 5.516183 25 C 6.440830 1.321879 1.355371 11.803481 4.085032 26 C 3.736041 7.974655 9.821676 4.831790 6.818997 27 C 2.841443 6.462270 8.566778 4.832301 5.547213 28 C 4.873870 8.821485 10.748220 3.509340 7.912320 29 C 4.224034 7.476142 9.610359 3.509752 6.841425 30 C 5.069689 8.600143 10.652747 2.595174 7.922883 31 C 6.470819 9.731190 11.799433 1.160001 9.244386 32 H 3.327966 4.961005 5.978794 10.940197 2.140744 33 H 2.964169 2.720437 4.198895 9.368985 2.164731 34 H 3.991394 3.305040 3.917086 10.998407 2.197746 35 H 2.808530 5.334663 7.110543 9.347454 2.830013 36 H 4.068650 5.512393 6.830458 11.091870 2.771332 37 H 3.274991 6.411616 7.883659 10.194433 3.500354 38 H 3.769549 1.992454 4.082282 9.653250 1.934936 39 H 5.247114 3.539388 4.825752 11.464117 2.713513 40 H 7.577889 5.922797 5.388327 15.027506 4.725739 41 H 7.554826 5.217769 5.568714 13.929974 4.711417 42 H 6.375450 3.227746 2.152861 12.897775 3.925033 43 H 3.356744 7.350525 8.732741 7.730679 5.807878 44 H 7.161968 2.101102 2.150413 12.002091 4.923945 45 H 4.091002 8.431180 10.131666 5.633759 7.126150 46 H 2.472616 5.647162 7.818105 5.649925 4.744632 47 H 5.836506 9.802513 11.669819 3.492126 8.900168 48 H 4.856455 7.560697 9.749124 3.492491 7.154457 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166830 3.088443 1.393901 3.837527 4.492081 17 C 3.567253 3.638338 1.394849 3.628518 4.912768 18 C 3.672808 4.411992 5.890264 4.293294 2.217677 19 C 4.447711 4.387820 2.448947 4.860637 5.831852 20 C 4.744809 4.797878 2.438521 4.689568 6.168729 21 C 4.829820 2.528380 3.456448 6.032857 5.414215 22 C 3.915454 4.551355 6.182104 4.770528 2.436309 23 C 5.075543 5.073218 2.792477 5.193527 6.529442 24 C 4.941083 5.523955 7.021229 5.352805 3.585983 25 C 5.612394 3.475188 4.082788 6.531282 6.171788 26 C 6.160066 6.703449 8.326690 6.588500 4.722493 27 C 5.226078 5.710779 7.009146 5.442424 4.126577 28 C 7.353981 7.817167 9.424487 7.674116 5.972499 29 C 6.587468 6.981201 8.277657 6.710311 5.511266 30 C 7.538430 7.938879 9.403981 7.727852 6.302862 31 C 8.919137 9.262536 10.705728 9.041855 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184321 2.624641 34 H 2.746493 1.088993 2.863169 4.224695 3.072736 35 H 2.167598 4.191680 3.541378 1.090545 2.755719 36 H 2.171108 4.245504 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726276 38 H 3.224506 2.424311 2.713551 3.780873 3.754883 39 H 3.755003 3.880101 2.130443 3.634372 4.939088 40 H 5.160537 5.068032 3.424298 5.641055 6.474509 41 H 5.625922 5.705837 3.422496 5.392471 7.024419 42 H 4.988066 2.864141 3.752884 6.272107 5.569388 43 H 4.950297 5.421956 7.181675 5.813766 3.495943 44 H 6.467500 4.458298 4.880759 7.254567 7.021125 45 H 6.338516 6.921071 8.607441 6.861609 4.845914 46 H 4.583214 5.063623 6.148114 4.728122 3.726668 47 H 8.289255 8.742864 10.415737 8.629924 6.866032 48 H 7.054676 7.380734 8.513480 7.064939 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512651 4.146253 6.839443 4.231984 4.779345 22 C 6.655694 7.280755 1.367527 8.011138 8.550964 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900716 7.769914 1.475711 9.254222 9.142749 25 C 4.684828 4.171941 7.311839 5.296245 4.834831 26 C 9.124264 9.134443 2.510006 10.489529 10.501685 27 C 8.073998 7.529424 2.484057 9.380442 8.907531 28 C 10.313604 10.123245 3.780472 11.671555 11.503344 29 C 9.392817 8.694984 3.763681 10.681035 10.061433 30 C 10.435248 9.928398 4.269682 11.759944 11.305613 31 C 11.782999 11.147784 5.704832 13.092675 12.514532 32 H 2.751528 3.851422 4.310059 3.981734 4.821662 33 H 4.138268 4.472276 3.620158 5.461276 5.724229 34 H 2.923650 4.159917 4.699420 4.202540 5.157465 35 H 4.563974 3.834149 4.110213 5.585833 4.990173 36 H 3.375093 3.006843 5.356555 4.162105 3.855514 37 H 4.556883 4.632060 4.321601 5.525395 5.585753 38 H 3.997446 2.872093 4.913256 5.045399 4.186476 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413927 4.632975 7.091061 4.060345 5.146436 43 H 7.573002 8.317821 2.212377 8.918189 9.575199 44 H 5.569295 4.710962 8.037668 6.064273 5.265052 45 H 9.262125 9.535483 2.740314 10.628009 10.875576 46 H 7.297112 6.558670 2.673345 8.561388 7.928416 47 H 11.252925 11.158228 4.654762 12.618533 12.536044 48 H 9.718182 8.765726 4.630847 10.952549 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888204 0.000000 23 C 4.793363 8.844423 0.000000 24 C 7.843512 2.537864 9.783527 0.000000 25 C 2.091330 7.716209 5.337619 8.016055 0.000000 26 C 8.969236 3.031491 11.090754 1.400543 9.219363 27 C 7.912477 3.763494 9.721801 1.400290 7.723221 28 C 9.999785 4.411582 12.189339 2.421708 10.038481 29 C 9.060350 4.946472 10.952172 2.422041 8.678584 30 C 10.041766 5.207869 12.127888 2.794155 9.794211 31 C 11.273815 6.619061 13.399593 4.229327 10.874863 32 H 4.832755 4.221057 4.846769 5.693993 5.970477 33 H 3.238880 3.841742 6.110487 4.618075 3.884570 34 H 2.644493 4.519793 5.146228 5.958069 4.136263 35 H 6.343519 4.880740 5.735006 4.918801 6.513616 36 H 6.019829 5.791748 4.337320 6.413452 6.495762 37 H 6.910561 4.656930 5.955572 5.393411 7.551919 38 H 3.704531 5.656332 5.087188 5.589050 3.184290 39 H 4.595399 7.261743 3.369127 7.389946 4.182204 40 H 4.722688 8.516353 2.161401 9.973853 6.027005 41 H 5.583607 9.420757 2.144272 9.812070 5.308403 42 H 1.080324 6.936079 4.875500 8.214228 3.150689 43 H 7.627245 1.079887 9.814689 2.942651 8.520813 44 H 3.135597 8.553213 5.900963 8.606023 1.080414 45 H 9.184856 2.744479 11.344375 2.162215 9.659751 46 H 7.222654 4.025590 8.807575 2.146609 6.914222 47 H 10.899922 5.074694 13.184830 3.404348 11.001036 48 H 9.327734 5.884767 11.093447 3.405004 8.708048 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149491 8.073724 7.527960 8.391102 33 H 5.758153 4.829166 6.832910 6.067824 6.966357 34 H 7.024223 6.363410 8.231557 7.673544 8.518263 35 H 6.212566 4.762658 7.163982 5.943233 7.049111 36 H 7.669857 6.423366 8.738990 7.662070 8.736750 37 H 6.492375 5.654788 7.606856 6.901408 7.786404 38 H 6.948544 5.178340 7.790326 6.254774 7.490011 39 H 8.782988 6.971433 9.664034 8.044325 9.336831 40 H 11.151143 10.207645 12.381901 11.535498 12.558992 41 H 11.193816 9.449401 12.122709 10.524675 11.819561 42 H 9.271615 8.449185 10.384336 9.654658 10.559002 43 H 2.929382 4.299324 4.257794 5.300008 5.282797 44 H 9.813097 8.162640 10.524940 8.998910 10.153798 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280776 3.311165 0.000000 34 H 9.882587 2.593375 1.778221 0.000000 35 H 8.298455 3.058451 4.284256 4.731335 0.000000 36 H 10.024465 2.492501 4.744051 4.530421 1.775871 37 H 9.105294 2.474292 4.898212 4.856638 1.774414 38 H 8.657067 4.034873 2.572958 3.479161 3.481823 39 H 10.487243 4.307467 4.508506 4.617104 3.520596 40 H 13.918437 4.511658 6.141411 4.677972 6.461231 41 H 12.964917 5.797727 6.571340 6.157237 5.546245 42 H 11.839280 4.756536 3.631926 2.540549 6.742440 43 H 6.622694 5.156361 4.672054 5.294025 5.938843 44 H 11.139289 6.907507 4.774857 5.187931 7.120437 45 H 4.583611 6.828081 6.012641 7.077018 6.644767 46 H 4.597285 5.590129 4.284234 5.828456 3.961228 47 H 2.675854 8.947498 7.747404 9.089530 8.164012 48 H 2.675816 8.060179 6.518633 8.176609 6.188591 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815873 0.000000 39 H 3.153427 4.692143 2.393192 0.000000 40 H 4.969716 6.178755 6.022912 4.948357 0.000000 41 H 4.520723 6.287311 4.733354 2.493877 4.298097 42 H 6.245872 7.042960 4.521948 5.253642 4.319440 43 H 6.830307 5.623524 6.644818 8.319557 9.356139 44 H 7.183506 8.308042 3.708114 4.556728 6.825970 45 H 7.949662 6.654962 7.500389 9.294676 11.201852 46 H 5.632055 5.100534 4.219814 5.944614 9.440899 47 H 9.706847 8.492739 8.836566 10.724854 13.291616 48 H 7.932581 7.349195 6.310237 8.009606 11.864298 41 42 43 44 45 41 H 0.000000 42 H 6.041438 0.000000 43 H 10.463959 7.607160 0.000000 44 H 5.538938 4.166622 9.360803 0.000000 45 H 11.637311 9.365345 2.295178 10.335219 0.000000 46 H 8.426306 7.828621 4.766023 7.323544 4.294959 47 H 13.175710 11.237869 4.714516 11.497762 2.454782 48 H 10.460253 10.015603 6.315937 8.905168 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973752756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8552594276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 490. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2063 123. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003596 -0.000002297 2 9 0.000000393 -0.000002300 -0.000000323 3 9 -0.000000316 0.000002031 0.000000482 4 8 -0.000000292 0.000001611 0.000000612 5 7 0.000000216 -0.000001007 0.000003381 6 7 -0.000000183 -0.000000516 -0.000001709 7 7 0.000000031 0.000000651 0.000004166 8 7 0.000000278 -0.000000769 0.000005796 9 7 -0.000000349 0.000001943 -0.000000574 10 6 0.000000012 0.000000209 0.000000121 11 6 0.000000034 -0.000000394 -0.000001736 12 6 0.000000371 -0.000001315 0.000001553 13 6 -0.000000103 0.000000606 0.000000254 14 6 -0.000000247 0.000001187 -0.000003071 15 6 0.000000353 -0.000001122 -0.000002009 16 6 -0.000000004 -0.000000555 -0.000000170 17 6 -0.000000417 0.000002414 0.000000610 18 6 0.000000033 -0.000001574 -0.000001879 19 6 0.000000072 -0.000000149 0.000000067 20 6 -0.000000490 0.000002885 0.000000696 21 6 0.000000353 -0.000001616 0.000004226 22 6 0.000000495 -0.000003250 -0.000001939 23 6 -0.000000299 0.000001594 0.000000406 24 6 0.000000197 -0.000000781 -0.000001570 25 6 -0.000000072 0.000000645 0.000005549 26 6 0.000000434 -0.000001864 -0.000001984 27 6 -0.000000187 0.000001026 -0.000000964 28 6 0.000000150 -0.000001033 -0.000001810 29 6 -0.000000212 0.000001578 -0.000000569 30 6 -0.000000155 0.000000609 -0.000001060 31 6 -0.000000297 0.000001340 -0.000000777 32 1 0.000000161 -0.000001378 -0.000002204 33 1 0.000000295 -0.000001506 0.000001657 34 1 0.000000479 -0.000002571 0.000001079 35 1 -0.000000428 0.000002187 -0.000002737 36 1 -0.000000359 0.000001782 -0.000003062 37 1 -0.000000237 0.000000717 -0.000004471 38 1 -0.000000284 0.000001799 0.000001951 39 1 -0.000000586 0.000003407 0.000000818 40 1 0.000000197 -0.000001171 -0.000000197 41 1 -0.000000738 0.000004259 0.000000953 42 1 0.000000615 -0.000002870 0.000003729 43 1 0.000000737 -0.000004396 -0.000002337 44 1 -0.000000138 0.000001645 0.000006627 45 1 0.000000459 -0.000003064 -0.000002645 46 1 -0.000000324 0.000001600 -0.000000472 47 1 0.000000255 -0.000001808 -0.000002162 48 1 -0.000000523 0.000002884 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000054 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.55D-11 DEPred=-4.98D-11 R=-3.11D-01 Trust test=-3.11D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00261 0.00304 0.00455 0.00505 0.00658 Eigenvalues --- 0.00767 0.00924 0.01246 0.01497 0.01609 Eigenvalues --- 0.01700 0.01865 0.01938 0.02022 0.02101 Eigenvalues --- 0.02149 0.02153 0.02164 0.02196 0.02208 Eigenvalues --- 0.02213 0.02220 0.02244 0.02250 0.02274 Eigenvalues --- 0.02277 0.02284 0.02290 0.02331 0.02473 Eigenvalues --- 0.02519 0.02702 0.02713 0.03690 0.03893 Eigenvalues --- 0.04998 0.05272 0.05368 0.05616 0.05640 Eigenvalues --- 0.05709 0.06020 0.06566 0.06627 0.06875 Eigenvalues --- 0.07640 0.08430 0.08596 0.09317 0.12378 Eigenvalues --- 0.14563 0.15363 0.15491 0.15887 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16023 Eigenvalues --- 0.16038 0.16107 0.16211 0.16446 0.16860 Eigenvalues --- 0.17604 0.19526 0.21128 0.21919 0.22141 Eigenvalues --- 0.22821 0.22968 0.23290 0.23918 0.24114 Eigenvalues --- 0.24304 0.24751 0.24864 0.25011 0.25254 Eigenvalues --- 0.25505 0.25905 0.26156 0.26648 0.27274 Eigenvalues --- 0.28556 0.29018 0.29902 0.31221 0.32273 Eigenvalues --- 0.32724 0.33193 0.34157 0.34515 0.34525 Eigenvalues --- 0.34603 0.34667 0.34824 0.35054 0.35079 Eigenvalues --- 0.35490 0.35521 0.35565 0.35636 0.35665 Eigenvalues --- 0.35755 0.35872 0.36059 0.36134 0.36375 Eigenvalues --- 0.36594 0.40518 0.41679 0.42130 0.42601 Eigenvalues --- 0.43096 0.43614 0.44327 0.46046 0.46512 Eigenvalues --- 0.46753 0.46932 0.47559 0.47833 0.48015 Eigenvalues --- 0.48305 0.49144 0.49683 0.50204 0.52377 Eigenvalues --- 0.52562 0.53618 0.55444 0.56466 0.61635 Eigenvalues --- 0.64380 0.65612 1.29452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.74708676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60631353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 -0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 0.00000 0.00000 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0.00931 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.245404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700907 2.596244 2 9 0 -3.549672 -1.000733 1.766274 3 9 0 -6.991795 -0.957061 -1.399280 4 8 0 -0.814824 0.236766 -1.265397 5 7 0 -2.119567 2.019190 0.700770 6 7 0 1.555876 -1.052536 0.249816 7 7 0 -1.849175 2.725828 -0.421477 8 7 0 -3.659151 3.572178 0.623357 9 7 0 8.633496 0.989701 -1.670664 10 6 0 -1.514222 -0.222252 -0.134410 11 6 0 -0.878661 -1.580664 0.289011 12 6 0 -1.367547 0.817606 1.004266 13 6 0 -2.998775 -0.433039 -0.467701 14 6 0 -0.819005 -2.561793 -0.886269 15 6 0 0.489605 -1.408132 0.897894 16 6 0 -3.943030 -0.806584 0.487184 17 6 0 -3.470919 -0.247091 -1.766973 18 6 0 2.659171 -0.984107 1.074748 19 6 0 -5.286096 -0.988977 0.207901 20 6 0 -4.810052 -0.419446 -2.100330 21 6 0 -3.204223 2.529793 1.300480 22 6 0 2.417776 -1.300100 2.383185 23 6 0 -5.695332 -0.787488 -1.100848 24 6 0 3.954250 -0.573957 0.498319 25 6 0 -2.799527 3.644629 -0.422026 26 6 0 5.152420 -0.726650 1.207259 27 6 0 3.990773 -0.017033 -0.785936 28 6 0 6.357902 -0.324113 0.655497 29 6 0 5.190847 0.387006 -1.349290 30 6 0 6.380026 0.235823 -0.627368 31 6 0 7.626261 0.652461 -1.204457 32 1 0 -1.530056 -1.997435 1.061943 33 1 0 -0.313449 1.081783 1.108047 34 1 0 -1.735759 0.429441 1.952766 35 1 0 -0.160521 -2.178913 -1.666713 36 1 0 -1.815212 -2.714697 -1.308033 37 1 0 -0.436366 -3.526949 -0.546330 38 1 0 -1.012986 1.183512 -1.365900 39 1 0 -2.758180 0.034110 -2.532325 40 1 0 -5.982968 -1.275825 0.984925 41 1 0 -5.163931 -0.272662 -3.113426 42 1 0 -3.613643 2.120706 2.212688 43 1 0 3.102708 -1.306910 3.218037 44 1 0 -2.867069 4.390569 -1.200681 45 1 0 5.152883 -1.174208 2.194832 46 1 0 3.064532 0.097243 -1.336298 47 1 0 7.280866 -0.447135 1.210453 48 1 0 5.210540 0.819867 -2.342991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599737 4.266360 6.292704 0.000000 5 N 5.073789 3.507198 6.083329 2.957229 0.000000 6 N 2.560109 5.326251 8.705821 3.094897 4.811210 7 N 5.960543 4.643835 6.400494 2.824449 1.353472 8 N 7.159364 4.714844 5.975917 4.773108 2.188169 9 N 9.347973 12.814210 15.748437 9.486934 11.059472 10 C 3.851022 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106916 6.372567 2.392343 3.829927 12 C 3.663081 2.940865 6.368567 2.407124 1.449637 13 C 5.014885 2.369897 4.133600 2.419628 2.855129 14 C 3.920838 4.114540 6.398569 2.824126 5.019518 15 C 1.745011 4.151604 7.839121 3.014473 4.311980 16 C 5.234334 1.352219 3.588365 3.734407 3.369813 17 C 6.251443 3.613587 3.610516 2.746004 3.612746 18 C 2.534319 6.247257 9.963067 4.362963 5.656500 19 C 6.542721 2.333202 2.343813 4.864702 4.395327 20 C 7.400210 4.108172 2.353828 4.133954 4.586046 21 C 5.943039 3.577837 5.813137 4.189383 1.340465 22 C 1.715535 6.006716 10.147155 5.111145 5.868193 23 C 7.497853 3.587439 1.341132 4.989542 4.889720 24 C 3.981576 7.622251 11.115915 5.148984 6.607319 25 C 7.097818 5.189486 6.301246 4.032847 2.089274 26 C 4.705541 8.724336 12.422926 6.530712 7.789606 27 C 4.968967 8.021207 11.039776 4.836120 6.610050 28 C 6.079533 9.992581 13.521729 7.446638 8.795488 29 C 6.287215 9.382390 12.256663 6.008135 7.765882 30 C 6.759386 10.288708 13.447098 7.223084 8.785638 31 C 8.190408 11.681600 14.707688 8.451534 10.023921 32 H 2.775223 2.359735 6.080345 3.304500 4.075690 33 H 3.334315 3.904264 7.419157 2.568787 2.075252 34 H 3.346364 2.317425 6.386276 3.352882 2.059637 35 H 4.388039 4.965869 6.944836 2.534694 5.202587 36 H 4.787515 3.923951 5.467598 3.116685 5.151467 37 H 3.827479 4.628453 7.092637 3.850433 5.928582 38 H 5.212863 4.584344 6.350537 0.972470 2.488775 39 H 6.458631 4.491694 4.493296 2.328693 3.847242 40 H 6.949121 2.570430 2.608405 5.836231 5.085640 41 H 8.353038 5.191087 2.597650 4.752837 5.391551 42 H 5.823245 3.153849 5.825022 4.845585 2.128019 43 H 2.452409 6.815829 11.105900 6.150705 6.683691 44 H 8.043811 6.191520 6.756476 4.633571 3.130130 45 H 4.439174 8.714828 12.667202 7.041133 8.081989 46 H 4.898318 7.387773 10.111639 3.882511 5.892232 47 H 6.780116 10.858912 14.518250 8.493394 9.731941 48 H 7.108275 9.845911 12.367096 6.148677 8.027037 6 7 8 9 10 6 N 0.000000 7 N 5.130403 0.000000 8 N 6.980259 2.254773 0.000000 9 N 7.612601 10.698645 12.768748 0.000000 10 C 3.203514 2.980902 4.424096 10.334655 0.000000 11 C 2.491470 4.471304 5.864698 10.046305 1.558366 12 C 3.551482 2.430230 3.603360 10.354020 1.549000 13 C 4.652252 3.361868 4.203364 11.780537 1.536038 14 C 3.034568 5.407053 6.926110 10.128087 2.553835 15 C 1.297454 4.929529 6.487760 8.869615 2.547015 16 C 5.509519 4.205690 4.390067 12.886115 2.574283 17 C 5.475842 3.643990 4.509537 12.167818 2.548439 18 C 1.379295 6.027229 7.802863 6.864821 4.411314 19 C 6.842395 5.099836 4.860420 14.184471 3.864205 20 C 6.815352 4.634446 4.967505 13.524027 3.842684 21 C 6.049423 2.199937 1.323639 12.301674 3.533944 22 C 2.314179 6.502392 7.985307 7.766084 4.791727 23 C 7.380688 5.253367 5.111321 14.449859 4.328415 24 C 2.458250 6.739017 8.670061 5.389328 5.516179 25 C 6.440828 1.321879 1.355371 11.803464 4.085033 26 C 3.736045 7.974630 9.821642 4.831790 6.818989 27 C 2.841439 6.462284 8.566790 4.832301 5.547213 28 C 4.873873 8.821459 10.748185 3.509339 7.912312 29 C 4.224031 7.476151 9.610366 3.509752 6.841424 30 C 5.069689 8.600132 10.652730 2.595174 7.922878 31 C 6.470819 9.731176 11.799414 1.160001 9.244380 32 H 3.327966 4.961006 5.978795 10.940197 2.140744 33 H 2.964161 2.720438 4.198895 9.368967 2.164732 34 H 3.991385 3.305040 3.917085 10.998391 2.197746 35 H 2.808527 5.334665 7.110547 9.347453 2.830015 36 H 4.068649 5.512390 6.830460 11.091869 2.771330 37 H 3.274995 6.411617 7.883661 10.194442 3.500353 38 H 3.769549 1.992457 4.082286 9.653242 1.934936 39 H 5.247112 3.539395 4.825764 11.464114 2.713513 40 H 7.577890 5.922790 5.388319 15.027501 4.725740 41 H 7.554826 5.217771 5.568725 13.929972 4.711417 42 H 6.375442 3.227746 2.152861 12.897753 3.925033 43 H 3.356744 7.350522 8.732731 7.730682 5.807876 44 H 7.161967 2.101102 2.150413 12.002075 4.923946 45 H 4.091009 8.431143 10.131617 5.633758 7.126141 46 H 2.472608 5.647200 7.818141 5.649925 4.744639 47 H 5.836510 9.802476 11.669770 3.492126 8.900157 48 H 4.856451 7.560719 9.749147 3.492491 7.154458 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166832 3.088443 1.393901 3.837534 4.492081 17 C 3.567252 3.638340 1.394849 3.628517 4.912767 18 C 3.672808 4.411983 5.890261 4.293296 2.217677 19 C 4.447713 4.387820 2.448947 4.860645 5.831852 20 C 4.744808 4.797880 2.438521 4.689568 6.168728 21 C 4.829820 2.528380 3.456450 6.032859 5.414212 22 C 3.915454 4.551348 6.182101 4.770529 2.436309 23 C 5.075544 5.073220 2.792477 5.193532 6.529442 24 C 4.941083 5.523944 7.021226 5.352807 3.585983 25 C 5.612395 3.475188 4.082789 6.531283 6.171788 26 C 6.160070 6.703425 8.326685 6.588514 4.722496 27 C 5.226073 5.710783 7.009146 5.442410 4.126575 28 C 7.353984 7.817143 9.424482 7.674129 5.972501 29 C 6.587464 6.981201 8.277656 6.710299 5.511264 30 C 7.538429 7.938866 9.403977 7.727854 6.302862 31 C 8.919136 9.262522 10.705723 9.041857 7.719960 32 H 1.093361 2.820318 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184320 2.624640 34 H 2.746493 1.088993 2.863170 4.224695 3.072731 35 H 2.167598 4.191678 3.541383 1.090545 2.755717 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726278 38 H 3.224506 2.424311 2.713550 3.780870 3.754885 39 H 3.755000 3.880104 2.130443 3.634366 4.939087 40 H 5.160540 5.068031 3.424298 5.641064 6.474510 41 H 5.625920 5.705839 3.422496 5.392470 7.024418 42 H 4.988066 2.864140 3.752887 6.272108 5.569382 43 H 4.950297 5.421949 7.181672 5.813768 3.495943 44 H 6.467501 4.458298 4.880759 7.254568 7.021126 45 H 6.338524 6.921039 8.607436 6.861634 4.845919 46 H 4.583205 5.063643 6.148117 4.728092 3.726663 47 H 8.289260 8.742833 10.415730 8.629943 6.866035 48 H 7.054669 7.380743 8.513480 7.064919 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796806 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512649 4.146261 6.839432 4.231982 4.779352 22 C 6.655692 7.280753 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900714 7.769912 1.475711 9.254220 9.142748 25 C 4.684822 4.171946 7.311833 5.296238 4.834834 26 C 9.124259 9.134441 2.510007 10.489526 10.501684 27 C 8.073999 7.529423 2.484058 9.380442 8.907530 28 C 10.313599 10.123242 3.780473 11.671550 11.503342 29 C 9.392817 8.694983 3.763681 10.681035 10.061431 30 C 10.435244 9.928395 4.269683 11.759941 11.305611 31 C 11.782994 11.147781 5.704832 13.092671 12.514529 32 H 2.751530 3.851418 4.310060 3.981735 4.821659 33 H 4.138268 4.472277 3.620149 5.461276 5.724230 34 H 2.923651 4.159920 4.699409 4.202542 5.157468 35 H 4.563982 3.834152 4.110211 5.585843 4.990179 36 H 3.375102 3.006838 5.356555 4.162116 3.855513 37 H 4.556888 4.632056 4.321607 5.525400 5.585751 38 H 3.997444 2.872093 4.913255 5.045396 4.186474 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413926 4.632983 7.091048 4.060345 5.146444 43 H 7.572998 8.317819 2.212378 8.918185 9.575196 44 H 5.569290 4.710968 8.037664 6.064266 5.265055 45 H 9.262119 9.535481 2.740315 10.628005 10.875576 46 H 7.297116 6.558671 2.673345 8.561390 7.928416 47 H 11.252918 11.158224 4.654763 12.618528 12.536042 48 H 9.718183 8.765725 4.630847 10.952550 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793366 8.844421 0.000000 24 C 7.843499 2.537865 9.783526 0.000000 25 C 2.091330 7.716204 5.337617 8.016047 0.000000 26 C 8.969203 3.031489 11.090752 1.400543 9.219333 27 C 7.912486 3.763498 9.721801 1.400290 7.723236 28 C 9.999751 4.411582 12.189337 2.421708 10.038450 29 C 9.060354 4.946476 10.952171 2.422041 8.678594 30 C 10.041749 5.207871 12.127886 2.794155 9.794198 31 C 11.273795 6.619062 13.399591 4.229327 10.874848 32 H 4.832756 4.221058 4.846768 5.693994 5.970478 33 H 3.238879 3.841736 6.110488 4.618062 3.884570 34 H 2.644493 4.519782 5.146231 5.958056 4.136263 35 H 6.343522 4.880738 5.735015 4.918800 6.513620 36 H 6.019832 5.791749 4.337326 6.413452 6.495761 37 H 6.910562 4.656935 5.955574 5.393418 7.551921 38 H 3.704534 5.656332 5.087185 5.589047 3.184293 39 H 4.595409 7.261741 3.369127 7.389944 4.182214 40 H 4.722683 8.516350 2.161401 9.973852 6.026996 41 H 5.583616 9.420756 2.144272 9.812070 5.308409 42 H 1.080324 6.936065 4.875504 8.214212 3.150689 43 H 7.627233 1.079887 9.814687 2.942653 8.520808 44 H 3.135597 8.553210 5.900959 8.606017 1.080414 45 H 9.184809 2.744474 11.344374 2.162216 9.659708 46 H 7.222685 4.025595 8.807576 2.146609 6.914262 47 H 10.899876 5.074692 13.184827 3.404348 11.000993 48 H 9.327752 5.884771 11.093447 3.405004 8.708074 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803785 6.149488 8.073728 7.527957 8.391103 33 H 5.758124 4.829171 6.832882 6.067824 6.966342 34 H 7.024197 6.363412 8.231531 7.673542 8.518248 35 H 6.212578 4.762640 7.163992 5.943218 7.049109 36 H 7.669870 6.423351 8.739001 7.662057 8.736750 37 H 6.492401 5.654775 7.606880 6.901399 7.786412 38 H 6.948532 5.178347 7.790313 6.254778 7.490005 39 H 8.782986 6.971432 9.664031 8.044323 9.336829 40 H 11.151139 10.207646 12.381897 11.535498 12.558989 41 H 11.193816 9.449400 12.122709 10.524674 11.819559 42 H 9.271580 8.449191 10.384301 9.654659 10.558983 43 H 2.929377 4.299331 4.257792 5.300014 5.282800 44 H 9.813069 8.162657 10.524910 8.998923 10.153786 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280760 3.311169 0.000000 34 H 9.882571 2.593377 1.778220 0.000000 35 H 8.298454 3.058451 4.284252 4.731333 0.000000 36 H 10.024464 2.492502 4.744048 4.530423 1.775871 37 H 9.105303 2.474291 4.898212 4.856638 1.774414 38 H 8.657059 4.034873 2.572958 3.479162 3.481822 39 H 10.487240 4.307462 4.508508 4.617107 3.520596 40 H 13.918434 4.511661 6.141411 4.677973 6.461242 41 H 12.964915 5.797723 6.571342 6.157240 5.546249 42 H 11.839259 4.756536 3.631924 2.540548 6.742442 43 H 6.622697 5.156361 4.672048 5.294015 5.938841 44 H 11.139275 6.907508 4.774858 5.187931 7.120442 45 H 4.583610 6.828090 6.012602 7.076982 6.644789 46 H 4.597284 5.590122 4.284261 5.828472 3.961190 47 H 2.675855 8.947504 7.747367 9.089496 8.164029 48 H 2.675816 8.060174 6.518644 8.176615 6.188565 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815872 0.000000 39 H 3.153415 4.692136 2.393193 0.000000 40 H 4.969729 6.178762 6.022909 4.948357 0.000000 41 H 4.520719 6.287307 4.733353 2.493877 4.298097 42 H 6.245875 7.042959 4.521950 5.253651 4.319436 43 H 6.830308 5.623529 6.644819 8.319556 9.356135 44 H 7.183505 8.308043 3.708118 4.556739 6.825960 45 H 7.949686 6.655003 7.500373 9.294675 11.201847 46 H 5.632024 5.100499 4.219835 5.944614 9.440903 47 H 9.706865 8.492773 8.836548 10.724851 13.291610 48 H 7.932558 7.349173 6.310248 8.009605 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041448 0.000000 43 H 10.463957 7.607144 0.000000 44 H 5.538943 4.166622 9.360800 0.000000 45 H 11.637312 9.365295 2.295164 10.335177 0.000000 46 H 8.426304 7.828647 4.766033 7.323587 4.294959 47 H 13.175710 11.237821 4.714511 11.497719 2.454781 48 H 10.460251 10.015618 6.315946 8.905198 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976259346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555100868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000003411 -0.000002344 2 9 0.000000390 -0.000002268 -0.000000449 3 9 -0.000000345 0.000002004 0.000000477 4 8 -0.000000309 0.000001694 0.000000597 5 7 0.000000327 -0.000000834 0.000003194 6 7 0.000000442 -0.000000266 -0.000001612 7 7 -0.000000079 0.000000501 0.000004236 8 7 0.000000088 -0.000000757 0.000005612 9 7 -0.000000444 0.000001888 -0.000000549 10 6 -0.000000052 0.000000216 0.000000215 11 6 0.000000012 -0.000000350 -0.000001796 12 6 0.000000176 -0.000001253 0.000001516 13 6 -0.000000109 0.000000682 0.000000171 14 6 -0.000000270 0.000001101 -0.000003137 15 6 -0.000000107 -0.000001484 -0.000001643 16 6 0.000000136 -0.000000601 0.000000132 17 6 -0.000000406 0.000002445 0.000000612 18 6 0.000000454 -0.000001545 -0.000001747 19 6 0.000000050 -0.000000190 0.000000060 20 6 -0.000000497 0.000002903 0.000000677 21 6 0.000000480 -0.000001761 0.000004226 22 6 0.000000561 -0.000003226 -0.000002456 23 6 -0.000000282 0.000001612 0.000000337 24 6 0.000000029 -0.000000801 -0.000001551 25 6 0.000000170 0.000000606 0.000005717 26 6 0.000000018 -0.000001824 -0.000002160 27 6 -0.000000198 0.000000865 -0.000000606 28 6 0.000000134 -0.000001320 -0.000001516 29 6 -0.000000646 0.000001695 -0.000000682 30 6 -0.000000250 0.000000592 -0.000001036 31 6 0.000000228 0.000001515 -0.000000998 32 1 0.000000210 -0.000001371 -0.000002163 33 1 0.000000299 -0.000001515 0.000001622 34 1 0.000000475 -0.000002606 0.000001106 35 1 -0.000000435 0.000002191 -0.000002749 36 1 -0.000000382 0.000001756 -0.000003074 37 1 -0.000000223 0.000000697 -0.000004463 38 1 -0.000000269 0.000001828 0.000001925 39 1 -0.000000574 0.000003436 0.000000808 40 1 0.000000198 -0.000001195 -0.000000177 41 1 -0.000000726 0.000004257 0.000000966 42 1 0.000000553 -0.000002866 0.000003831 43 1 0.000000694 -0.000004396 -0.000002369 44 1 -0.000000157 0.000001651 0.000006621 45 1 0.000000530 -0.000003159 -0.000002701 46 1 -0.000000251 0.000001755 -0.000000437 47 1 0.000000361 -0.000001929 -0.000002205 48 1 -0.000000486 0.000003039 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000129 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 187 DE= -3.18D-12 DEPred=-1.25D-11 R= 2.56D-01 Trust test= 2.56D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.30382216D-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= 2.67608124D-03 Quartic linear search produced a step of -0.35824. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.525058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700921 2.596240 2 9 0 -3.549668 -1.000724 1.766279 3 9 0 -6.991797 -0.957075 -1.399268 4 8 0 -0.814829 0.236769 -1.265403 5 7 0 -2.119569 2.019195 0.700762 6 7 0 1.555875 -1.052522 0.249819 7 7 0 -1.849179 2.725831 -0.421487 8 7 0 -3.659156 3.572179 0.623348 9 7 0 8.633501 0.989695 -1.670660 10 6 0 -1.514223 -0.222247 -0.134413 11 6 0 -0.878660 -1.580658 0.289009 12 6 0 -1.367546 0.817614 1.004260 13 6 0 -2.998777 -0.433038 -0.467700 14 6 0 -0.819001 -2.561788 -0.886271 15 6 0 0.489605 -1.408126 0.897894 16 6 0 -3.943029 -0.806581 0.487189 17 6 0 -3.470924 -0.247096 -1.766971 18 6 0 2.659172 -0.984106 1.074750 19 6 0 -5.286095 -0.988979 0.207910 20 6 0 -4.810057 -0.419456 -2.100325 21 6 0 -3.204225 2.529798 1.300472 22 6 0 2.417779 -1.300116 2.383183 23 6 0 -5.695334 -0.787497 -1.100839 24 6 0 3.954252 -0.573956 0.498323 25 6 0 -2.799533 3.644630 -0.422036 26 6 0 5.152422 -0.726662 1.207257 27 6 0 3.990774 -0.017018 -0.785927 28 6 0 6.357906 -0.324128 0.655496 29 6 0 5.190848 0.387021 -1.349280 30 6 0 6.380029 0.235822 -0.627363 31 6 0 7.626265 0.652458 -1.204452 32 1 0 -1.530055 -1.997429 1.061940 33 1 0 -0.313448 1.081792 1.108038 34 1 0 -1.735756 0.429450 1.952762 35 1 0 -0.160510 -2.178911 -1.666710 36 1 0 -1.815206 -2.714687 -1.308041 37 1 0 -0.436369 -3.526945 -0.546329 38 1 0 -1.012993 1.183514 -1.365908 39 1 0 -2.758187 0.034105 -2.532326 40 1 0 -5.982964 -1.275826 0.984936 41 1 0 -5.163938 -0.272677 -3.113420 42 1 0 -3.613644 2.120712 2.212681 43 1 0 3.102712 -1.306938 3.218033 44 1 0 -2.867077 4.390569 -1.200693 45 1 0 5.152886 -1.174231 2.194826 46 1 0 3.064531 0.097270 -1.336284 47 1 0 7.280870 -0.447162 1.210447 48 1 0 5.210541 0.819894 -2.342976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599748 4.266360 6.292704 0.000000 5 N 5.073807 3.507196 6.083332 2.957228 0.000000 6 N 2.560109 5.326247 8.705820 3.094900 4.811205 7 N 5.960561 4.643834 6.400498 2.824448 1.353472 8 N 7.159382 4.714841 5.975920 4.773106 2.188169 9 N 9.347973 12.814208 15.748445 9.486942 11.059477 10 C 3.851030 2.891659 5.669537 1.406765 2.467392 11 C 2.834447 3.106917 6.372564 2.392344 3.829927 12 C 3.663097 2.940864 6.368569 2.407124 1.449637 13 C 5.014888 2.369897 4.133600 2.419628 2.855128 14 C 3.920831 4.114545 6.398569 2.824124 5.019517 15 C 1.745011 4.151601 7.839119 3.014478 4.311981 16 C 5.234334 1.352219 3.588365 3.734407 3.369812 17 C 6.251446 3.613587 3.610516 2.746004 3.612747 18 C 2.534319 6.247254 9.963067 4.362973 5.656505 19 C 6.542719 2.333202 2.343813 4.864702 4.395327 20 C 7.400210 4.108172 2.353828 4.133954 4.586047 21 C 5.943056 3.577833 5.813139 4.189381 1.340465 22 C 1.715535 6.006715 10.147154 5.111159 5.868211 23 C 7.497851 3.587439 1.341132 4.989542 4.889722 24 C 3.981576 7.622247 11.115918 5.148993 6.607322 25 C 7.097837 5.189484 6.301251 4.032845 2.089274 26 C 4.705541 8.724333 12.422928 6.530722 7.789617 27 C 4.968967 8.021203 11.039781 4.836127 6.610045 28 C 6.079533 9.992579 13.521732 7.446649 8.795498 29 C 6.287215 9.382385 12.256669 6.008141 7.765878 30 C 6.759386 10.288705 13.447103 7.223093 8.785642 31 C 8.190409 11.681598 14.707695 8.451543 10.023926 32 H 2.775222 2.359735 6.080338 3.304499 4.075690 33 H 3.334337 3.904263 7.419159 2.568788 2.075252 34 H 3.346378 2.317423 6.386276 3.352882 2.059637 35 H 4.388029 4.965876 6.944846 2.534697 5.202589 36 H 4.787511 3.923961 5.467597 3.116675 5.151463 37 H 3.827468 4.628453 7.092628 3.850434 5.928581 38 H 5.212878 4.584344 6.350538 0.972470 2.488774 39 H 6.458635 4.491694 4.493296 2.328692 3.847243 40 H 6.949116 2.570430 2.608405 5.836231 5.085641 41 H 8.353038 5.191087 2.597650 4.752837 5.391554 42 H 5.823260 3.153843 5.825021 4.845583 2.128019 43 H 2.452409 6.815829 11.105900 6.150721 6.683715 44 H 8.043830 6.191518 6.756482 4.633570 3.130130 45 H 4.439174 8.714826 12.667201 7.041145 8.082004 46 H 4.898318 7.387768 10.111644 3.882514 5.892219 47 H 6.780116 10.858910 14.518253 8.493406 9.731955 48 H 7.108275 9.845907 12.367104 6.148681 8.027028 6 7 8 9 10 6 N 0.000000 7 N 5.130400 0.000000 8 N 6.980254 2.254773 0.000000 9 N 7.612600 10.698654 12.768756 0.000000 10 C 3.203513 2.980901 4.424095 10.334658 0.000000 11 C 2.491471 4.471304 5.864697 10.046304 1.558366 12 C 3.551476 2.430230 3.603360 10.354021 1.549000 13 C 4.652252 3.361869 4.203362 11.780542 1.536038 14 C 3.034570 5.407051 6.926109 10.128084 2.553835 15 C 1.297454 4.929531 6.487761 8.869615 2.547017 16 C 5.509517 4.205691 4.390065 12.886117 2.574283 17 C 5.475843 3.643992 4.509536 12.167828 2.548439 18 C 1.379295 6.027237 7.802870 6.864822 4.411318 19 C 6.842393 5.099837 4.860420 14.184475 3.864205 20 C 6.815353 4.634449 4.967506 13.524037 3.842684 21 C 6.049417 2.199937 1.323639 12.301679 3.533943 22 C 2.314179 6.502412 7.985326 7.766085 4.791736 23 C 7.380688 5.253370 5.111322 14.449866 4.328415 24 C 2.458249 6.739025 8.670066 5.389329 5.516183 25 C 6.440824 1.321879 1.355371 11.803474 4.085032 26 C 3.736044 7.974644 9.821655 4.831791 6.818994 27 C 2.841438 6.462282 8.566786 4.832302 5.547214 28 C 4.873872 8.821473 10.748199 3.509340 7.912316 29 C 4.224030 7.476150 9.610363 3.509752 6.841424 30 C 5.069688 8.600139 10.652737 2.595174 7.922881 31 C 6.470819 9.731184 11.799422 1.160001 9.244383 32 H 3.327966 4.961006 5.978794 10.940196 2.140744 33 H 2.964154 2.720438 4.198895 9.368967 2.164732 34 H 3.991377 3.305040 3.917085 10.998389 2.197745 35 H 2.808525 5.334668 7.110551 9.347444 2.830019 36 H 4.068649 5.512383 6.830454 11.091863 2.771327 37 H 3.275005 6.411616 7.883658 10.194444 3.500353 38 H 3.769551 1.992456 4.082284 9.653253 1.934936 39 H 5.247116 3.539397 4.825764 11.464126 2.713512 40 H 7.577886 5.922792 5.388319 15.027503 4.725740 41 H 7.554828 5.217776 5.568727 13.929985 4.711417 42 H 6.375435 3.227746 2.152861 12.897755 3.925032 43 H 3.356744 7.350549 8.732758 7.730684 5.807887 44 H 7.161965 2.101102 2.150413 12.002088 4.923946 45 H 4.091008 8.431162 10.131636 5.633759 7.126147 46 H 2.472607 5.647188 7.818128 5.649925 4.744636 47 H 5.836509 9.802495 11.669789 3.492126 8.900163 48 H 4.856450 7.560712 9.749137 3.492492 7.154457 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526763 2.528182 0.000000 14 C 1.532141 3.910928 3.075419 0.000000 15 C 1.507534 2.900731 3.870975 2.495321 0.000000 16 C 3.166832 3.088443 1.393901 3.837537 4.492079 17 C 3.567250 3.638341 1.394849 3.628516 4.912767 18 C 3.672808 4.411986 5.890264 4.293293 2.217677 19 C 4.447712 4.387821 2.448947 4.860647 5.831849 20 C 4.744806 4.797881 2.438521 4.689567 6.168727 21 C 4.829819 2.528380 3.456448 6.032858 5.414212 22 C 3.915454 4.551362 6.182106 4.770523 2.436309 23 C 5.075542 5.073221 2.792477 5.193532 6.529440 24 C 4.941083 5.523945 7.021229 5.352804 3.585983 25 C 5.612394 3.475188 4.082788 6.531282 6.171790 26 C 6.160069 6.703431 8.326689 6.588508 4.722496 27 C 5.226074 5.710777 7.009148 5.442413 4.126575 28 C 7.353983 7.817149 9.424486 7.674122 5.972501 29 C 6.587464 6.981196 8.277659 6.710300 5.511264 30 C 7.538428 7.938866 9.403981 7.727851 6.302862 31 C 8.919136 9.262522 10.705728 9.041854 7.719960 32 H 1.093361 2.820320 2.635197 2.149331 2.110265 33 H 2.842343 1.091642 3.462463 4.184319 2.624642 34 H 2.746492 1.088993 2.863169 4.224695 3.072729 35 H 2.167598 4.191679 3.541392 1.090545 2.755713 36 H 2.171108 4.245502 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726280 38 H 3.224506 2.424312 2.713550 3.780869 3.754890 39 H 3.754998 3.880104 2.130443 3.634363 4.939088 40 H 5.160538 5.068032 3.424298 5.641067 6.474506 41 H 5.625917 5.705841 3.422496 5.392467 7.024417 42 H 4.988064 2.864140 3.752884 6.272107 5.569381 43 H 4.950297 5.421967 7.181678 5.813759 3.495943 44 H 6.467500 4.458298 4.880759 7.254567 7.021129 45 H 6.338523 6.921049 8.607439 6.861625 4.845918 46 H 4.583206 5.063630 6.148119 4.728099 3.726662 47 H 8.289258 8.742842 10.415734 8.629935 6.866034 48 H 7.054669 7.380733 8.513483 7.064922 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796811 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512646 4.146260 6.839437 4.231981 4.779353 22 C 6.655692 7.280759 1.367527 8.011135 8.550965 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900713 7.769918 1.475711 9.254220 9.142754 25 C 4.684822 4.171948 7.311842 5.296240 4.834838 26 C 9.124259 9.134447 2.510007 10.489525 10.501689 27 C 8.073999 7.529430 2.484057 9.380443 8.907537 28 C 10.313599 10.123249 3.780473 11.671551 11.503348 29 C 9.392817 8.694990 3.763681 10.681036 10.061440 30 C 10.435245 9.928403 4.269683 11.759943 11.305619 31 C 11.782996 11.147790 5.704833 13.092674 12.514539 32 H 2.751526 3.851412 4.310060 3.981730 4.821652 33 H 4.138268 4.472278 3.620154 5.461276 5.724232 34 H 2.923649 4.159920 4.699408 4.202541 5.157468 35 H 4.563991 3.834162 4.110203 5.585853 4.990189 36 H 3.375107 3.006830 5.356553 4.162120 3.855507 37 H 4.556885 4.632051 4.321608 5.525395 5.585744 38 H 3.997444 2.872093 4.913266 5.045396 4.186475 39 H 3.350832 1.082975 6.587528 3.865994 2.145346 40 H 2.151576 3.865440 8.647525 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413921 4.632981 7.091051 4.060342 5.146443 43 H 7.573000 8.317826 2.212377 8.918185 9.575201 44 H 5.569290 4.710970 8.037674 6.064268 5.265059 45 H 9.262119 9.535486 2.740315 10.628004 10.875579 46 H 7.297115 6.558677 2.673345 8.561391 7.928423 47 H 11.252919 11.158231 4.654763 12.618528 12.536048 48 H 9.718183 8.765733 4.630847 10.952552 10.099864 21 22 23 24 25 21 C 0.000000 22 C 6.888209 0.000000 23 C 4.793367 8.844421 0.000000 24 C 7.843501 2.537865 9.783528 0.000000 25 C 2.091331 7.716224 5.337620 8.016055 0.000000 26 C 8.969212 3.031489 11.090754 1.400543 9.219348 27 C 7.912480 3.763497 9.721805 1.400290 7.723234 28 C 9.999761 4.411582 12.189340 2.421708 10.038466 29 C 9.060349 4.946476 10.952176 2.422041 8.678593 30 C 10.041752 5.207871 12.127891 2.794155 9.794207 31 C 11.273800 6.619063 13.399597 4.229328 10.874857 32 H 4.832756 4.221057 4.846761 5.693994 5.970477 33 H 3.238880 3.841755 6.110489 4.618064 3.884570 34 H 2.644493 4.519791 5.146231 5.958054 4.136263 35 H 6.343525 4.880726 5.735025 4.918792 6.513623 36 H 6.019829 5.791745 4.337325 6.413449 6.495754 37 H 6.910560 4.656927 5.955566 5.393421 7.551919 38 H 3.704532 5.656350 5.087186 5.589059 3.184291 39 H 4.595408 7.261749 3.369127 7.389953 4.182216 40 H 4.722682 8.516347 2.161401 9.973850 6.026998 41 H 5.583618 9.420760 2.144272 9.812077 5.308414 42 H 1.080324 6.936079 4.875503 8.214213 3.150689 43 H 7.627257 1.079887 9.814688 2.942653 8.520836 44 H 3.135597 8.553232 5.900964 8.606026 1.080414 45 H 9.184824 2.744474 11.344375 2.162215 9.659728 46 H 7.222671 4.025594 8.807581 2.146609 6.914250 47 H 10.899891 5.074692 13.184830 3.404348 11.001013 48 H 9.327742 5.884772 11.093453 3.405004 8.708067 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527956 8.391102 33 H 5.758132 4.829163 6.832888 6.067816 6.966342 34 H 7.024199 6.363403 8.231533 7.673534 8.518245 35 H 6.212565 4.762638 7.163980 5.943215 7.049101 36 H 7.669864 6.423350 8.738993 7.662055 8.736744 37 H 6.492398 5.654785 7.606878 6.901408 7.786415 38 H 6.948547 5.178353 7.790328 6.254784 7.490016 39 H 8.782995 6.971442 9.664041 8.044334 9.336839 40 H 11.151136 10.207645 12.381895 11.535498 12.558988 41 H 11.193822 9.449410 12.122717 10.524685 11.819570 42 H 9.271587 8.449184 10.384308 9.654653 10.558984 43 H 2.929377 4.299331 4.257792 5.300015 5.282801 44 H 9.813086 8.162657 10.524928 8.998924 10.153797 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280760 3.311172 0.000000 34 H 9.882569 2.593380 1.778221 0.000000 35 H 8.298446 3.058451 4.284250 4.731334 0.000000 36 H 10.024458 2.492505 4.744046 4.530424 1.775871 37 H 9.105306 2.474287 4.898214 4.856637 1.774414 38 H 8.657070 4.034873 2.572960 3.479162 3.481826 39 H 10.487252 4.307457 4.508509 4.617107 3.520605 40 H 13.918435 4.511656 6.141411 4.677973 6.461251 41 H 12.964927 5.797716 6.571343 6.157241 5.546259 42 H 11.839262 4.756535 3.631925 2.540548 6.742445 43 H 6.622699 5.156360 4.672073 5.294028 5.938828 44 H 11.139287 6.907508 4.774858 5.187931 7.120446 45 H 4.583611 6.828088 6.012616 7.076989 6.644774 46 H 4.597285 5.590122 4.284243 5.828458 3.961196 47 H 2.675855 8.947502 7.747378 9.089501 8.164014 48 H 2.675816 8.060174 6.518630 8.176604 6.188567 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980310 4.815873 0.000000 39 H 3.153402 4.692132 2.393193 0.000000 40 H 4.969736 6.178756 6.022909 4.948357 0.000000 41 H 4.520710 6.287299 4.733354 2.493877 4.298097 42 H 6.245874 7.042957 4.521949 5.253649 4.319433 43 H 6.830302 5.623518 6.644841 8.319566 9.356132 44 H 7.183496 8.308042 3.708116 4.556740 6.825962 45 H 7.949678 6.654995 7.500390 9.294682 11.201844 46 H 5.632027 5.100516 4.219835 5.944624 9.440902 47 H 9.706856 8.492768 8.836565 10.724861 13.291608 48 H 7.932557 7.349186 6.310250 8.009616 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041446 0.000000 43 H 10.463963 7.607165 0.000000 44 H 5.538949 4.166622 9.360829 0.000000 45 H 11.637316 9.365308 2.295163 10.335200 0.000000 46 H 8.426315 7.828632 4.766032 7.323576 4.294959 47 H 13.175718 11.237833 4.714512 11.497742 2.454781 48 H 10.460264 10.015606 6.315946 8.905192 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971651835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550493452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3363 453. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000003528 -0.000002356 2 9 0.000000420 -0.000002284 -0.000000337 3 9 -0.000000323 0.000002025 0.000000482 4 8 -0.000000271 0.000001653 0.000000625 5 7 0.000000340 -0.000000859 0.000003448 6 7 -0.000000025 -0.000000639 -0.000001695 7 7 0.000000073 0.000000597 0.000004056 8 7 0.000000269 -0.000000796 0.000005755 9 7 -0.000000336 0.000001965 -0.000000587 10 6 0.000000022 0.000000132 0.000000140 11 6 -0.000000027 -0.000000305 -0.000001751 12 6 0.000000190 -0.000001424 0.000001507 13 6 -0.000000128 0.000000651 0.000000218 14 6 -0.000000269 0.000001138 -0.000003124 15 6 0.000000316 -0.000001269 -0.000001856 16 6 0.000000020 -0.000000620 -0.000000119 17 6 -0.000000436 0.000002452 0.000000597 18 6 0.000000089 -0.000001592 -0.000001879 19 6 0.000000085 -0.000000159 0.000000067 20 6 -0.000000507 0.000002901 0.000000688 21 6 0.000000240 -0.000001611 0.000004133 22 6 0.000000449 -0.000003168 -0.000002010 23 6 -0.000000286 0.000001617 0.000000383 24 6 0.000000122 -0.000000738 -0.000001569 25 6 -0.000000052 0.000000607 0.000005717 26 6 0.000000451 -0.000001922 -0.000002054 27 6 -0.000000156 0.000001081 -0.000000959 28 6 0.000000152 -0.000001003 -0.000001844 29 6 -0.000000201 0.000001545 -0.000000545 30 6 -0.000000142 0.000000640 -0.000001060 31 6 -0.000000405 0.000001266 -0.000000715 32 1 0.000000231 -0.000001353 -0.000002160 33 1 0.000000285 -0.000001510 0.000001596 34 1 0.000000490 -0.000002542 0.000001109 35 1 -0.000000472 0.000002197 -0.000002749 36 1 -0.000000375 0.000001741 -0.000003056 37 1 -0.000000204 0.000000719 -0.000004469 38 1 -0.000000252 0.000001819 0.000001947 39 1 -0.000000569 0.000003410 0.000000808 40 1 0.000000196 -0.000001172 -0.000000181 41 1 -0.000000727 0.000004262 0.000000949 42 1 0.000000629 -0.000002828 0.000003791 43 1 0.000000716 -0.000004356 -0.000002319 44 1 -0.000000141 0.000001624 0.000006652 45 1 0.000000490 -0.000003067 -0.000002642 46 1 -0.000000284 0.000001613 -0.000000472 47 1 0.000000251 -0.000001815 -0.000002155 48 1 -0.000000526 0.000002905 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006652 RMS 0.000001825 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 0.000000071 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -9.09D-13 DEPred=-1.53D-11 R= 5.96D-02 Trust test= 5.96D-02 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.61612835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67608122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 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2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 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0.00000 0.00000 -3.13067 D102 0.02398 -0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00930 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.070508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700903 2.596246 2 9 0 -3.549669 -1.000743 1.766272 3 9 0 -6.991795 -0.957062 -1.399278 4 8 0 -0.814823 0.236765 -1.265396 5 7 0 -2.119566 2.019191 0.700769 6 7 0 1.555876 -1.052536 0.249817 7 7 0 -1.849171 2.725828 -0.421478 8 7 0 -3.659154 3.572174 0.623350 9 7 0 8.633497 0.989696 -1.670667 10 6 0 -1.514222 -0.222252 -0.134410 11 6 0 -0.878661 -1.580664 0.289012 12 6 0 -1.367547 0.817606 1.004266 13 6 0 -2.998775 -0.433039 -0.467701 14 6 0 -0.819005 -2.561795 -0.886267 15 6 0 0.489605 -1.408132 0.897896 16 6 0 -3.943028 -0.806590 0.487184 17 6 0 -3.470920 -0.247085 -1.766971 18 6 0 2.659170 -0.984104 1.074749 19 6 0 -5.286094 -0.988983 0.207901 20 6 0 -4.810053 -0.419440 -2.100328 21 6 0 -3.204226 2.529791 1.300474 22 6 0 2.417775 -1.300096 2.383187 23 6 0 -5.695332 -0.787488 -1.100847 24 6 0 3.954250 -0.573955 0.498320 25 6 0 -2.799525 3.644628 -0.422030 26 6 0 5.152420 -0.726654 1.207257 27 6 0 3.990772 -0.017027 -0.785934 28 6 0 6.357903 -0.324118 0.655495 29 6 0 5.190846 0.387011 -1.349288 30 6 0 6.380026 0.235822 -0.627368 31 6 0 7.626261 0.652458 -1.204458 32 1 0 -1.530055 -1.997433 1.061945 33 1 0 -0.313449 1.081782 1.108047 34 1 0 -1.735761 0.429442 1.952766 35 1 0 -0.160517 -2.178919 -1.666708 36 1 0 -1.815211 -2.714695 -1.308034 37 1 0 -0.436371 -3.526952 -0.546325 38 1 0 -1.012983 1.183512 -1.365899 39 1 0 -2.758182 0.034121 -2.532323 40 1 0 -5.982966 -1.275836 0.984924 41 1 0 -5.163934 -0.272651 -3.113423 42 1 0 -3.613648 2.120705 2.212681 43 1 0 3.102707 -1.306903 3.218039 44 1 0 -2.867065 4.390568 -1.200686 45 1 0 5.152884 -1.174215 2.194829 46 1 0 3.064530 0.097254 -1.336293 47 1 0 7.280867 -0.447145 1.210448 48 1 0 5.210539 0.819876 -2.342987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599736 4.266360 6.292705 0.000000 5 N 5.073787 3.507206 6.083329 2.957229 0.000000 6 N 2.560109 5.326247 8.705820 3.094896 4.811209 7 N 5.960540 4.643843 6.400497 2.824449 1.353472 8 N 7.159363 4.714853 5.975910 4.773105 2.188169 9 N 9.347973 12.814208 15.748437 9.486933 11.059472 10 C 3.851021 2.891658 5.669537 1.406765 2.467394 11 C 2.834447 3.106910 6.372567 2.392344 3.829927 12 C 3.663079 2.940868 6.368566 2.407124 1.449637 13 C 5.014885 2.369897 4.133600 2.419628 2.855129 14 C 3.920839 4.114532 6.398570 2.824127 5.019519 15 C 1.745011 4.151599 7.839121 3.014473 4.311980 16 C 5.234332 1.352219 3.588364 3.734407 3.369817 17 C 6.251445 3.613587 3.610516 2.746004 3.612742 18 C 2.534319 6.247253 9.963066 4.362962 5.656498 19 C 6.542719 2.333202 2.343813 4.864703 4.395331 20 C 7.400211 4.108172 2.353828 4.133954 4.586042 21 C 5.943038 3.577845 5.813131 4.189380 1.340465 22 C 1.715535 6.006712 10.147154 5.111144 5.868191 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622247 11.115915 5.148982 6.607317 25 C 7.097815 5.189494 6.301245 4.032845 2.089274 26 C 4.705541 8.724333 12.422926 6.530711 7.789607 27 C 4.968967 8.021204 11.039776 4.836118 6.610045 28 C 6.079533 9.992579 13.521729 7.446638 8.795489 29 C 6.287215 9.382387 12.256662 6.008134 7.765878 30 C 6.759386 10.288705 13.447097 7.223083 8.785637 31 C 8.190408 11.681598 14.707688 8.451533 10.023921 32 H 2.775222 2.359726 6.080345 3.304500 4.075689 33 H 3.334312 3.904266 7.419156 2.568787 2.075252 34 H 3.346363 2.317428 6.386274 3.352882 2.059637 35 H 4.388037 4.965864 6.944841 2.534699 5.202590 36 H 4.787516 3.923944 5.467598 3.116683 5.151465 37 H 3.827481 4.628440 7.092633 3.850435 5.928582 38 H 5.212860 4.584347 6.350540 0.972470 2.488774 39 H 6.458633 4.491694 4.493296 2.328694 3.847235 40 H 6.949118 2.570430 2.608404 5.836232 5.085646 41 H 8.353040 5.191088 2.597650 4.752838 5.391546 42 H 5.823246 3.153857 5.825013 4.845583 2.128019 43 H 2.452409 6.815825 11.105899 6.150703 6.683688 44 H 8.043808 6.191528 6.756477 4.633569 3.130130 45 H 4.439175 8.714825 12.667201 7.041133 8.081991 46 H 4.898318 7.387769 10.111638 3.882508 5.892225 47 H 6.780116 10.858910 14.518250 8.493394 9.731944 48 H 7.108275 9.845909 12.367096 6.148675 8.027032 6 7 8 9 10 6 N 0.000000 7 N 5.130401 0.000000 8 N 6.980258 2.254774 0.000000 9 N 7.612601 10.698643 12.768750 0.000000 10 C 3.203514 2.980902 4.424094 10.334655 0.000000 11 C 2.491470 4.471304 5.864696 10.046305 1.558366 12 C 3.551482 2.430230 3.603360 10.354022 1.549000 13 C 4.652252 3.361870 4.203359 11.780537 1.536038 14 C 3.034568 5.407054 6.926108 10.128087 2.553835 15 C 1.297454 4.929528 6.487759 8.869615 2.547015 16 C 5.509517 4.205697 4.390068 12.886115 2.574282 17 C 5.475844 3.643986 4.509524 12.167819 2.548439 18 C 1.379295 6.027225 7.802862 6.864821 4.411314 19 C 6.842394 5.099842 4.860421 14.184471 3.864204 20 C 6.815353 4.634444 4.967491 13.524027 3.842684 21 C 6.049423 2.199937 1.323639 12.301677 3.533942 22 C 2.314179 6.502387 7.985306 7.766085 4.791726 23 C 7.380688 5.253369 5.111314 14.449859 4.328415 24 C 2.458250 6.739013 8.670060 5.389328 5.516179 25 C 6.440826 1.321879 1.355371 11.803463 4.085032 26 C 3.736044 7.974628 9.821645 4.831790 6.818989 27 C 2.841440 6.462276 8.566785 4.832301 5.547212 28 C 4.873872 8.821457 10.748188 3.509340 7.912312 29 C 4.224031 7.476144 9.610362 3.509752 6.841423 30 C 5.069689 8.600128 10.652731 2.595174 7.922878 31 C 6.470819 9.731173 11.799416 1.160001 9.244380 32 H 3.327965 4.961006 5.978792 10.940197 2.140744 33 H 2.964160 2.720437 4.198896 9.368969 2.164731 34 H 3.991386 3.305040 3.917085 10.998393 2.197746 35 H 2.808525 5.334670 7.110549 9.347449 2.830018 36 H 4.068648 5.512389 6.830453 11.091866 2.771328 37 H 3.275000 6.411618 7.883657 10.194447 3.500353 38 H 3.769547 1.992456 4.082283 9.653239 1.934936 39 H 5.247116 3.539387 4.825748 11.464115 2.713513 40 H 7.577887 5.922798 5.388324 15.027501 4.725740 41 H 7.554829 5.217767 5.568708 13.929973 4.711417 42 H 6.375442 3.227746 2.152861 12.897757 3.925031 43 H 3.356744 7.350517 8.732730 7.730682 5.807875 44 H 7.161965 2.101102 2.150413 12.002072 4.923945 45 H 4.091008 8.431143 10.131622 5.633759 7.126141 46 H 2.472610 5.647189 7.818132 5.649925 4.744636 47 H 5.836509 9.802476 11.669776 3.492126 8.900158 48 H 4.856452 7.560711 9.749141 3.492491 7.154457 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075418 0.000000 15 C 1.507534 2.900730 3.870976 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837530 4.492079 17 C 3.567255 3.638337 1.394849 3.628523 4.912769 18 C 3.672808 4.411982 5.890261 4.293296 2.217677 19 C 4.447711 4.387821 2.448947 4.860641 5.831850 20 C 4.744811 4.797878 2.438521 4.689573 6.168730 21 C 4.829819 2.528380 3.456446 6.032857 5.414212 22 C 3.915454 4.551346 6.182101 4.770530 2.436309 23 C 5.075545 5.073219 2.792477 5.193532 6.529442 24 C 4.941083 5.523943 7.021226 5.352807 3.585983 25 C 5.612394 3.475187 4.082788 6.531283 6.171787 26 C 6.160069 6.703426 8.326685 6.588513 4.722496 27 C 5.226074 5.710781 7.009145 5.442413 4.126576 28 C 7.353984 7.817145 9.424482 7.674127 5.972501 29 C 6.587464 6.981200 8.277655 6.710301 5.511265 30 C 7.538429 7.938866 9.403977 7.727854 6.302862 31 C 8.919136 9.262523 10.705723 9.041857 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184319 2.624639 34 H 2.746492 1.088993 2.863170 4.224695 3.072731 35 H 2.167598 4.191681 3.541387 1.090545 2.755715 36 H 2.171108 4.245502 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726280 38 H 3.224506 2.424310 2.713552 3.780872 3.754883 39 H 3.755005 3.880100 2.130443 3.634376 4.939091 40 H 5.160537 5.068033 3.424298 5.641058 6.474507 41 H 5.625924 5.705836 3.422496 5.392477 7.024421 42 H 4.988064 2.864141 3.752882 6.272106 5.569383 43 H 4.950297 5.421947 7.181671 5.813768 3.495943 44 H 6.467500 4.458298 4.880758 7.254568 7.021125 45 H 6.338523 6.921041 8.607436 6.861631 4.845918 46 H 4.583206 5.063638 6.148116 4.728097 3.726664 47 H 8.289259 8.742836 10.415730 8.629941 6.866034 48 H 7.054670 7.380740 8.513479 7.064922 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630669 6.796807 0.000000 19 C 1.383869 2.783054 7.992414 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512650 4.146250 6.839432 4.231982 4.779341 22 C 6.655690 7.280754 1.367527 8.011134 8.550963 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900712 7.769913 1.475711 9.254218 9.142749 25 C 4.684827 4.171938 7.311830 5.296243 4.834827 26 C 9.124258 9.134442 2.510007 10.489524 10.501685 27 C 8.073997 7.529423 2.484058 9.380440 8.907530 28 C 10.313598 10.123243 3.780473 11.671549 11.503343 29 C 9.392815 8.694983 3.763681 10.681033 10.061432 30 C 10.435243 9.928395 4.269683 11.759940 11.305611 31 C 11.782994 11.147782 5.704833 13.092670 12.514530 32 H 2.751527 3.851421 4.310059 3.981732 4.821662 33 H 4.138269 4.472275 3.620147 5.461276 5.724228 34 H 2.923651 4.159917 4.699409 4.202541 5.157465 35 H 4.563982 3.834163 4.110207 5.585844 4.990189 36 H 3.375097 3.006842 5.356556 4.162112 3.855517 37 H 4.556880 4.632061 4.321612 5.525392 5.585754 38 H 3.997447 2.872093 4.913251 5.045399 4.186476 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647525 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413925 4.632972 7.091049 4.060342 5.146432 43 H 7.572996 8.317819 2.212377 8.918183 9.575197 44 H 5.569295 4.710960 8.037660 6.064271 5.265048 45 H 9.262117 9.535482 2.740315 10.628003 10.875577 46 H 7.297114 6.558671 2.673346 8.561388 7.928416 47 H 11.252917 11.158225 4.654763 12.618527 12.536042 48 H 9.718182 8.765725 4.630848 10.952548 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793360 8.844420 0.000000 24 C 7.843498 2.537865 9.783525 0.000000 25 C 2.091330 7.716201 5.337616 8.016044 0.000000 26 C 8.969206 3.031490 11.090752 1.400543 9.219333 27 C 7.912482 3.763497 9.721800 1.400290 7.723229 28 C 9.999755 4.411582 12.189336 2.421708 10.038450 29 C 9.060352 4.946475 10.952170 2.422041 8.678588 30 C 10.041750 5.207870 12.127886 2.794155 9.794196 31 C 11.273798 6.619063 13.399590 4.229327 10.874846 32 H 4.832753 4.221058 4.846768 5.693994 5.970476 33 H 3.238881 3.841733 6.110487 4.618061 3.884570 34 H 2.644493 4.519781 5.146229 5.958057 4.136263 35 H 6.343523 4.880734 5.735020 4.918797 6.513623 36 H 6.019827 5.791750 4.337326 6.413451 6.495757 37 H 6.910559 4.656939 5.955571 5.393424 7.551920 38 H 3.704532 5.656329 5.087188 5.589044 3.184291 39 H 4.595396 7.261743 3.369127 7.389946 4.182201 40 H 4.722686 8.516348 2.161401 9.973850 6.027004 41 H 5.583603 9.420757 2.144272 9.812071 5.308398 42 H 1.080324 6.936066 4.875496 8.214214 3.150689 43 H 7.627233 1.079887 9.814686 2.942653 8.520804 44 H 3.135597 8.553206 5.900959 8.606012 1.080413 45 H 9.184814 2.744475 11.344374 2.162216 9.659710 46 H 7.222678 4.025594 8.807575 2.146609 6.914251 47 H 10.899882 5.074692 13.184827 3.404349 11.000995 48 H 9.327748 5.884771 11.093446 3.405004 8.708066 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758125 4.829168 6.832883 6.067822 6.966342 34 H 7.024199 6.363410 8.231534 7.673541 8.518249 35 H 6.212572 4.762640 7.163987 5.943217 7.049106 36 H 7.669868 6.423351 8.738998 7.662057 8.736748 37 H 6.492404 5.654784 7.606883 6.901408 7.786418 38 H 6.948530 5.178341 7.790311 6.254773 7.490002 39 H 8.782988 6.971433 9.664033 8.044324 9.336830 40 H 11.151137 10.207643 12.381895 11.535496 12.558987 41 H 11.193817 9.449401 12.122710 10.524675 11.819560 42 H 9.271585 8.449189 10.384306 9.654658 10.558986 43 H 2.929378 4.299330 4.257792 5.300014 5.282800 44 H 9.813067 8.162649 10.524909 8.998915 10.153782 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280761 3.311167 0.000000 34 H 9.882573 2.593376 1.778220 0.000000 35 H 8.298450 3.058451 4.284254 4.731335 0.000000 36 H 10.024462 2.492505 4.744046 4.530422 1.775871 37 H 9.105309 2.474289 4.898212 4.856636 1.774414 38 H 8.657057 4.034873 2.572957 3.479161 3.481828 39 H 10.487241 4.307467 4.508505 4.617104 3.520611 40 H 13.918433 4.511657 6.141412 4.677974 6.461240 41 H 12.964916 5.797727 6.571339 6.157237 5.546262 42 H 11.839263 4.756534 3.631926 2.540549 6.742443 43 H 6.622697 5.156361 4.672045 5.294013 5.938838 44 H 11.139272 6.907507 4.774858 5.187931 7.120445 45 H 4.583610 6.828088 6.012604 7.076986 6.644781 46 H 4.597285 5.590123 4.284254 5.828468 3.961194 47 H 2.675854 8.947503 7.747370 9.089500 8.164022 48 H 2.675816 8.060174 6.518641 8.176614 6.188567 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815874 0.000000 39 H 3.153422 4.692146 2.393191 0.000000 40 H 4.969724 6.178750 6.022913 4.948357 0.000000 41 H 4.520725 6.287313 4.733353 2.493877 4.298097 42 H 6.245871 7.042956 4.521949 5.253639 4.319438 43 H 6.830310 5.623534 6.644814 8.319557 9.356133 44 H 7.183500 8.308043 3.708116 4.556725 6.825969 45 H 7.949683 6.655003 7.500371 9.294676 11.201845 46 H 5.632027 5.100512 4.219828 5.944615 9.440900 47 H 9.706862 8.492775 8.836547 10.724853 13.291608 48 H 7.932558 7.349184 6.310243 8.009605 11.864297 41 42 43 44 45 41 H 0.000000 42 H 6.041433 0.000000 43 H 10.463959 7.607146 0.000000 44 H 5.538932 4.166622 9.360795 0.000000 45 H 11.637314 9.365303 2.295166 10.335178 0.000000 46 H 8.426306 7.828641 4.766031 7.323575 4.294959 47 H 13.175711 11.237828 4.714512 11.497720 2.454781 48 H 10.460251 10.015615 6.315945 8.905188 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978276071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557117497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 815 242. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000604 -0.000003569 -0.000002273 2 9 0.000000383 -0.000002254 -0.000000409 3 9 -0.000000371 0.000002018 0.000000463 4 8 -0.000000331 0.000001649 0.000000596 5 7 0.000000134 -0.000000902 0.000003214 6 7 0.000000131 -0.000000191 -0.000001648 7 7 -0.000000165 0.000000542 0.000004284 8 7 0.000000294 -0.000000682 0.000005732 9 7 -0.000000278 0.000001950 -0.000000601 10 6 -0.000000014 0.000000263 0.000000195 11 6 0.000000047 -0.000000496 -0.000001836 12 6 0.000000293 -0.000001263 0.000001562 13 6 -0.000000082 0.000000683 0.000000318 14 6 -0.000000308 0.000001210 -0.000003055 15 6 0.000000038 -0.000001189 -0.000001862 16 6 0.000000202 -0.000000530 0.000000020 17 6 -0.000000416 0.000002379 0.000000538 18 6 0.000000449 -0.000001588 -0.000001701 19 6 -0.000000073 -0.000000145 -0.000000030 20 6 -0.000000457 0.000002880 0.000000666 21 6 0.000000501 -0.000001766 0.000004308 22 6 0.000000543 -0.000003274 -0.000002348 23 6 -0.000000239 0.000001572 0.000000465 24 6 0.000000045 -0.000000834 -0.000001560 25 6 0.000000103 0.000000605 0.000005462 26 6 0.000000098 -0.000001793 -0.000002096 27 6 -0.000000194 0.000000834 -0.000000647 28 6 0.000000183 -0.000001090 -0.000001858 29 6 -0.000000269 0.000001655 -0.000000585 30 6 -0.000000026 0.000000635 -0.000001087 31 6 -0.000000409 0.000001326 -0.000000747 32 1 0.000000139 -0.000001432 -0.000002174 33 1 0.000000332 -0.000001492 0.000001665 34 1 0.000000453 -0.000002600 0.000001088 35 1 -0.000000438 0.000002204 -0.000002762 36 1 -0.000000383 0.000001750 -0.000003065 37 1 -0.000000200 0.000000710 -0.000004480 38 1 -0.000000284 0.000001807 0.000001926 39 1 -0.000000587 0.000003398 0.000000797 40 1 0.000000213 -0.000001154 -0.000000173 41 1 -0.000000712 0.000004232 0.000000971 42 1 0.000000567 -0.000002909 0.000003785 43 1 0.000000716 -0.000004448 -0.000002371 44 1 -0.000000167 0.000001666 0.000006608 45 1 0.000000489 -0.000003122 -0.000002645 46 1 -0.000000316 0.000001680 -0.000000482 47 1 0.000000280 -0.000001870 -0.000002174 48 1 -0.000000518 0.000002947 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006608 RMS 0.000001828 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 0.000000076 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 7.73D-12 DEPred=-1.07D-11 R=-7.22D-01 Trust test=-7.22D-01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.06323410D-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= 2.67608114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18404 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 0.00000 0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10183 -0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00001 -0.00001 3.13886 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00001 -0.00001 -2.84334 D6 -0.75758 0.00000 0.00000 -0.00001 -0.00001 -0.75758 D7 1.35556 0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00001 0.00001 3.03747 D9 0.00980 0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02788 D11 1.05852 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D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.134280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700937 2.596236 2 9 0 -3.549668 -1.000701 1.766285 3 9 0 -6.991800 -0.957074 -1.399261 4 8 0 -0.814830 0.236759 -1.265411 5 7 0 -2.119559 2.019195 0.700755 6 7 0 1.555872 -1.052528 0.249817 7 7 0 -1.849176 2.725825 -0.421499 8 7 0 -3.659136 3.572190 0.623352 9 7 0 8.633494 0.989721 -1.670647 10 6 0 -1.514223 -0.222251 -0.134417 11 6 0 -0.878664 -1.580663 0.289006 12 6 0 -1.367538 0.817612 1.004252 13 6 0 -2.998777 -0.433038 -0.467700 14 6 0 -0.819008 -2.561794 -0.886272 15 6 0 0.489602 -1.408134 0.897891 16 6 0 -3.943029 -0.806569 0.487193 17 6 0 -3.470924 -0.247109 -1.766973 18 6 0 2.659169 -0.984114 1.074748 19 6 0 -5.286097 -0.988966 0.207917 20 6 0 -4.810058 -0.419469 -2.100324 21 6 0 -3.204205 2.529807 1.300475 22 6 0 2.417777 -1.300130 2.383180 23 6 0 -5.695336 -0.787497 -1.100834 24 6 0 3.954248 -0.573957 0.498323 25 6 0 -2.799523 3.644631 -0.422041 26 6 0 5.152420 -0.726671 1.207255 27 6 0 3.990768 -0.017005 -0.785920 28 6 0 6.357902 -0.324129 0.655497 29 6 0 5.190842 0.387040 -1.349270 30 6 0 6.380023 0.235835 -0.627356 31 6 0 7.626258 0.652478 -1.204442 32 1 0 -1.530059 -1.997432 1.061939 33 1 0 -0.313439 1.081788 1.108025 34 1 0 -1.735745 0.429452 1.952757 35 1 0 -0.160524 -2.178917 -1.666716 36 1 0 -1.815215 -2.714699 -1.308036 37 1 0 -0.436370 -3.526950 -0.546332 38 1 0 -1.012993 1.183504 -1.365919 39 1 0 -2.758187 0.034080 -2.532332 40 1 0 -5.982966 -1.275802 0.984947 41 1 0 -5.163940 -0.272701 -3.113421 42 1 0 -3.613618 2.120727 2.212689 43 1 0 3.102710 -1.306954 3.218030 44 1 0 -2.867070 4.390568 -1.200700 45 1 0 5.152884 -1.174251 2.194818 46 1 0 3.064525 0.097288 -1.336275 47 1 0 7.280867 -0.447168 1.210446 48 1 0 5.210533 0.819923 -2.342962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755579 4.676628 0.000000 4 O 4.599754 4.266360 6.292703 0.000000 5 N 5.073813 3.507184 6.083336 2.957230 0.000000 6 N 2.560109 5.326247 8.705818 3.094900 4.811198 7 N 5.960570 4.643820 6.400496 2.824449 1.353472 8 N 7.159385 4.714829 5.975939 4.773112 2.188168 9 N 9.347973 12.814200 15.748443 9.486938 11.059453 10 C 3.851033 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106924 6.372562 2.392344 3.829927 12 C 3.663102 2.940858 6.368572 2.407124 1.449637 13 C 5.014889 2.369897 4.133600 2.419627 2.855129 14 C 3.920829 4.114557 6.398566 2.824122 5.019518 15 C 1.745011 4.151604 7.839116 3.014481 4.311980 16 C 5.234335 1.352219 3.588365 3.734406 3.369807 17 C 6.251444 3.613587 3.610516 2.746003 3.612756 18 C 2.534319 6.247253 9.963065 4.362975 5.656499 19 C 6.542718 2.333202 2.343813 4.864701 4.395325 20 C 7.400207 4.108172 2.353828 4.133952 4.586057 21 C 5.943058 3.577822 5.813157 4.189386 1.340465 22 C 1.715535 6.006714 10.147151 5.111163 5.868210 23 C 7.497848 3.587439 1.341132 4.989541 4.889726 24 C 3.981576 7.622244 11.115915 5.148993 6.607311 25 C 7.097844 5.189470 6.301257 4.032849 2.089274 26 C 4.705541 8.724330 12.422925 6.530723 7.789609 27 C 4.968967 8.021196 11.039779 4.836123 6.610024 28 C 6.079533 9.992575 13.521730 7.446648 8.795485 29 C 6.287215 9.382378 12.256667 6.008137 7.765855 30 C 6.759386 10.288698 13.447101 7.223090 8.785622 31 C 8.190408 11.681590 14.707693 8.451539 10.023904 32 H 2.775220 2.359745 6.080334 3.304500 4.075691 33 H 3.334347 3.904260 7.419161 2.568787 2.075252 34 H 3.346380 2.317418 6.386281 3.352882 2.059637 35 H 4.388032 4.965882 6.944837 2.534690 5.202584 36 H 4.787506 3.923973 5.467595 3.116679 5.151468 37 H 3.827461 4.628472 7.092631 3.850430 5.928581 38 H 5.212886 4.584340 6.350537 0.972470 2.488777 39 H 6.458633 4.491694 4.493296 2.328692 3.847256 40 H 6.949115 2.570430 2.608405 5.836230 5.085635 41 H 8.353034 5.191087 2.597650 4.752836 5.391566 42 H 5.823259 3.153836 5.825046 4.845589 2.128019 43 H 2.452409 6.815827 11.105896 6.150725 6.683715 44 H 8.043838 6.191504 6.756485 4.633574 3.130130 45 H 4.439174 8.714826 12.667199 7.041147 8.082002 46 H 4.898318 7.387761 10.111643 3.882508 5.892194 47 H 6.780116 10.858907 14.518250 8.493405 9.731945 48 H 7.108274 9.845898 12.367102 6.148674 8.026999 6 7 8 9 10 6 N 0.000000 7 N 5.130397 0.000000 8 N 6.980248 2.254773 0.000000 9 N 7.612600 10.698635 12.768724 0.000000 10 C 3.203510 2.980900 4.424099 10.334652 0.000000 11 C 2.491471 4.471303 5.864700 10.046305 1.558366 12 C 3.551468 2.430230 3.603360 10.354002 1.549000 13 C 4.652250 3.361865 4.203371 11.780537 1.536038 14 C 3.034574 5.407049 6.926114 10.128094 2.553835 15 C 1.297454 4.929533 6.487760 8.869615 2.547017 16 C 5.509516 4.205681 4.390065 12.886111 2.574282 17 C 5.475840 3.643996 4.509560 12.167825 2.548439 18 C 1.379295 6.027237 7.802862 6.864821 4.411317 19 C 6.842393 5.099829 4.860425 14.184470 3.864205 20 C 6.815350 4.634453 4.967533 13.524035 3.842684 21 C 6.049409 2.199937 1.323639 12.301648 3.533947 22 C 2.314179 6.502416 7.985322 7.766084 4.791736 23 C 7.380686 5.253368 5.111340 14.449863 4.328415 24 C 2.458250 6.739018 8.670051 5.389328 5.516179 25 C 6.440820 1.321879 1.355371 11.803450 4.085034 26 C 3.736043 7.974642 9.821643 4.831790 6.818991 27 C 2.841439 6.462265 8.566762 4.832301 5.547207 28 C 4.873872 8.821466 10.748180 3.509340 7.912312 29 C 4.224031 7.476130 9.610334 3.509752 6.841417 30 C 5.069689 8.600125 10.652711 2.595174 7.922875 31 C 6.470819 9.731167 11.799393 1.160001 9.244376 32 H 3.327966 4.961006 5.978797 10.940197 2.140744 33 H 2.964144 2.720439 4.198893 9.368943 2.164731 34 H 3.991368 3.305039 3.917085 10.998367 2.197745 35 H 2.808535 5.334661 7.110550 9.347461 2.830014 36 H 4.068654 5.512386 6.830467 11.091877 2.771330 37 H 3.275003 6.411614 7.883665 10.194451 3.500353 38 H 3.769551 1.992457 4.082290 9.653244 1.934935 39 H 5.247112 3.539408 4.825792 11.464124 2.713512 40 H 7.577886 5.922780 5.388317 15.027497 4.725740 41 H 7.554825 5.217783 5.568761 13.929985 4.711417 42 H 6.375425 3.227746 2.152861 12.897721 3.925037 43 H 3.356744 7.350555 8.732753 7.730682 5.807887 44 H 7.161963 2.101103 2.150413 12.002065 4.923947 45 H 4.091007 8.431166 10.131629 5.633758 7.126146 46 H 2.472609 5.647166 7.818101 5.649925 4.744628 47 H 5.836508 9.802490 11.669772 3.492126 8.900160 48 H 4.856451 7.560686 9.749103 3.492492 7.154448 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528183 0.000000 14 C 1.532141 3.910928 3.075419 0.000000 15 C 1.507534 2.900729 3.870975 2.495322 0.000000 16 C 3.166834 3.088441 1.393900 3.837543 4.492080 17 C 3.567244 3.638345 1.394849 3.628507 4.912764 18 C 3.672809 4.411979 5.890262 4.293296 2.217677 19 C 4.447713 4.387821 2.448947 4.860650 5.831849 20 C 4.744801 4.797886 2.438521 4.689559 6.168724 21 C 4.829822 2.528380 3.456458 6.032863 5.414210 22 C 3.915454 4.551360 6.182105 4.770523 2.436309 23 C 5.075539 5.073223 2.792477 5.193529 6.529438 24 C 4.941083 5.523933 7.021227 5.352810 3.585983 25 C 5.612396 3.475188 4.082791 6.531284 6.171791 26 C 6.160069 6.703422 8.326686 6.588511 4.722495 27 C 5.226075 5.710758 7.009144 5.442423 4.126575 28 C 7.353983 7.817137 9.424483 7.674128 5.972500 29 C 6.587465 6.981175 8.277654 6.710312 5.511264 30 C 7.538429 7.938849 9.403977 7.727860 6.302862 31 C 8.919137 9.262504 10.705723 9.041864 7.719960 32 H 1.093361 2.820321 2.635195 2.149332 2.110265 33 H 2.842343 1.091642 3.462463 4.184318 2.624642 34 H 2.746492 1.088993 2.863172 4.224695 3.072725 35 H 2.167598 4.191675 3.541386 1.090545 2.755718 36 H 2.171108 4.245505 2.704248 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726277 38 H 3.224506 2.424312 2.713549 3.780867 3.754893 39 H 3.754990 3.880110 2.130443 3.634349 4.939084 40 H 5.160541 5.068030 3.424298 5.641073 6.474507 41 H 5.625911 5.705846 3.422496 5.392455 7.024413 42 H 4.988068 2.864141 3.752897 6.272114 5.569378 43 H 4.950297 5.421966 7.181677 5.813759 3.495943 44 H 6.467502 4.458298 4.880759 7.254569 7.021131 45 H 6.338522 6.921046 8.607438 6.861625 4.845918 46 H 4.583208 5.063608 6.148114 4.728113 3.726663 47 H 8.289258 8.742831 10.415731 8.629939 6.866034 48 H 7.054671 7.380709 8.513477 7.064936 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630669 6.796809 0.000000 19 C 1.383869 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512648 4.146281 6.839427 4.231988 4.779376 22 C 6.655691 7.280757 1.367527 8.011133 8.550963 23 C 2.364904 2.384065 8.635368 1.385963 1.384970 24 C 7.900710 7.769915 1.475711 9.254217 9.142751 25 C 4.684816 4.171962 7.311839 5.296236 4.834853 26 C 9.124257 9.134444 2.510006 10.489523 10.501686 27 C 8.073994 7.529427 2.484057 9.380439 8.907535 28 C 10.313596 10.123246 3.780473 11.671548 11.503346 29 C 9.392811 8.694988 3.763681 10.681033 10.061438 30 C 10.435240 9.928400 4.269682 11.759939 11.305617 31 C 11.782990 11.147787 5.704832 13.092670 12.514537 32 H 2.751529 3.851406 4.310060 3.981730 4.821645 33 H 4.138267 4.472281 3.620146 5.461276 5.724235 34 H 2.923650 4.159925 4.699398 4.202543 5.157474 35 H 4.563991 3.834147 4.110213 5.585850 4.990174 36 H 3.375115 3.006825 5.356557 4.162125 3.855500 37 H 4.556896 4.632045 4.321606 5.525405 5.585739 38 H 3.997440 2.872094 4.913268 5.045393 4.186476 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647523 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413929 4.633004 7.091037 4.060356 5.146470 43 H 7.572998 8.317825 2.212377 8.918183 9.575199 44 H 5.569282 4.710982 8.037673 6.064262 5.265072 45 H 9.262118 9.535484 2.740314 10.628002 10.875577 46 H 7.297110 6.558674 2.673345 8.561387 7.928421 47 H 11.252916 11.158229 4.654762 12.618525 12.536045 48 H 9.718177 8.765730 4.630847 10.952547 10.099862 21 22 23 24 25 21 C 0.000000 22 C 6.888203 0.000000 23 C 4.793383 8.844419 0.000000 24 C 7.843485 2.537864 9.783526 0.000000 25 C 2.091331 7.716226 5.337626 8.016045 0.000000 26 C 8.969198 3.031489 11.090752 1.400543 9.219343 27 C 7.912455 3.763497 9.721802 1.400290 7.723215 28 C 9.999742 4.411582 12.189337 2.421708 10.038455 29 C 9.060321 4.946475 10.952174 2.422041 8.678570 30 C 10.041727 5.207870 12.127889 2.794155 9.794188 31 C 11.273771 6.619062 13.399594 4.229327 10.874835 32 H 4.832759 4.221056 4.846758 5.693994 5.970478 33 H 3.238877 3.841756 6.110491 4.618049 3.884570 34 H 2.644492 4.519786 5.146235 5.958039 4.136263 35 H 6.343524 4.880733 5.735017 4.918805 6.513620 36 H 6.019839 5.791744 4.337324 6.413455 6.495762 37 H 6.910566 4.656922 5.955569 5.393422 7.551921 38 H 3.704537 5.656356 5.087185 5.589057 3.184296 39 H 4.595432 7.261747 3.369127 7.389951 4.182238 40 H 4.722683 8.516345 2.161401 9.973847 6.026989 41 H 5.583645 9.420757 2.144272 9.812074 5.308435 42 H 1.080324 6.936068 4.875526 8.214193 3.150689 43 H 7.627250 1.079887 9.814685 2.942653 8.520838 44 H 3.135597 8.553236 5.900967 8.606020 1.080414 45 H 9.184816 2.744475 11.344372 2.162216 9.659729 46 H 7.222644 4.025594 8.807578 2.146609 6.914226 47 H 10.899873 5.074692 13.184828 3.404348 11.001004 48 H 9.327709 5.884771 11.093451 3.405004 8.708037 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399914 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149489 8.073727 7.527958 8.391103 33 H 5.758123 4.829138 6.832874 6.067791 6.966321 34 H 7.024188 6.363382 8.231518 7.673512 8.518226 35 H 6.212575 4.762656 7.163992 5.943233 7.049117 36 H 7.669868 6.423363 8.739000 7.662070 8.736756 37 H 6.492395 5.654792 7.606877 6.901416 7.786419 38 H 6.948547 5.178344 7.790325 6.254774 7.490010 39 H 8.782992 6.971439 9.664039 8.044332 9.336837 40 H 11.151134 10.207641 12.381892 11.535493 12.558984 41 H 11.193820 9.449408 12.122715 10.524684 11.819569 42 H 9.271569 8.449157 10.384285 9.654622 10.558955 43 H 2.929378 4.299329 4.257792 5.300013 5.282800 44 H 9.813083 8.162640 10.524920 8.998903 10.153781 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280737 3.311175 0.000000 34 H 9.882548 2.593381 1.778221 0.000000 35 H 8.298462 3.058451 4.284246 4.731331 0.000000 36 H 10.024471 2.492502 4.744048 4.530427 1.775870 37 H 9.105312 2.474291 4.898211 4.856638 1.774414 38 H 8.657062 4.034873 2.572960 3.479163 3.481818 39 H 10.487250 4.307449 4.508512 4.617112 3.520583 40 H 13.918429 4.511658 6.141410 4.677973 6.461251 41 H 12.964926 5.797708 6.571348 6.157248 5.546240 42 H 11.839229 4.756540 3.631922 2.540547 6.742446 43 H 6.622697 5.156360 4.672075 5.294023 5.938835 44 H 11.139267 6.907508 4.774858 5.187931 7.120442 45 H 4.583610 6.828088 6.012613 7.076982 6.644781 46 H 4.597285 5.590124 4.284214 5.828435 3.961217 47 H 2.675855 8.947502 7.747366 9.089488 8.164026 48 H 2.675816 8.060175 6.518600 8.176579 6.188586 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980314 4.815869 0.000000 39 H 3.153392 4.692118 2.393198 0.000000 40 H 4.969743 6.178771 6.022905 4.948357 0.000000 41 H 4.520700 6.287289 4.733356 2.493877 4.298097 42 H 6.245887 7.042965 4.521954 5.253673 4.319441 43 H 6.830301 5.623512 6.644846 8.319565 9.356129 44 H 7.183504 8.308044 3.708120 4.556762 6.825951 45 H 7.949678 6.654988 7.500393 9.294679 11.201842 46 H 5.632045 5.100527 4.219822 5.944622 9.440898 47 H 9.706861 8.492766 8.836564 10.724859 13.291605 48 H 7.932576 7.349197 6.310236 8.009614 11.864294 41 42 43 44 45 41 H 0.000000 42 H 6.041478 0.000000 43 H 10.463960 7.607152 0.000000 44 H 5.538970 4.166622 9.360834 0.000000 45 H 11.637313 9.365295 2.295166 10.335203 0.000000 46 H 8.426314 7.828604 4.766031 7.323555 4.294959 47 H 13.175715 11.237810 4.714512 11.497736 2.454781 48 H 10.460264 10.015572 6.315944 8.905164 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833789 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972758197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551599948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2236 2110. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3302 2949. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000003408 -0.000002443 2 9 0.000000380 -0.000002339 -0.000000427 3 9 -0.000000328 0.000002044 0.000000500 4 8 -0.000000161 0.000001722 0.000000659 5 7 0.000000466 -0.000001000 0.000003449 6 7 -0.000000140 -0.000000706 -0.000001649 7 7 0.000000252 0.000000710 0.000004154 8 7 0.000000107 -0.000000866 0.000005630 9 7 -0.000000435 0.000001908 -0.000000567 10 6 -0.000000107 0.000000131 0.000000177 11 6 0.000000112 -0.000000322 -0.000001611 12 6 0.000000220 -0.000001384 0.000001460 13 6 -0.000000191 0.000000657 0.000000084 14 6 -0.000000228 0.000001101 -0.000003130 15 6 0.000000345 -0.000001312 -0.000001895 16 6 -0.000000055 -0.000000623 -0.000000103 17 6 -0.000000341 0.000002453 0.000000778 18 6 -0.000000088 -0.000001546 -0.000002084 19 6 0.000000278 -0.000000231 0.000000229 20 6 -0.000000555 0.000002969 0.000000704 21 6 0.000000233 -0.000001587 0.000004055 22 6 0.000000513 -0.000003175 -0.000001843 23 6 -0.000000353 0.000001604 0.000000233 24 6 0.000000194 -0.000000729 -0.000001587 25 6 -0.000000166 0.000000651 0.000005824 26 6 0.000000523 -0.000001760 -0.000001927 27 6 -0.000000167 0.000000954 -0.000001081 28 6 0.000000142 -0.000001123 -0.000001617 29 6 -0.000000401 0.000001568 -0.000000611 30 6 -0.000000303 0.000000579 -0.000001034 31 6 0.000000034 0.000001427 -0.000000879 32 1 0.000000281 -0.000001336 -0.000002233 33 1 0.000000247 -0.000001535 0.000001595 34 1 0.000000526 -0.000002571 0.000001076 35 1 -0.000000452 0.000002168 -0.000002715 36 1 -0.000000352 0.000001769 -0.000003059 37 1 -0.000000250 0.000000706 -0.000004455 38 1 -0.000000289 0.000001818 0.000001937 39 1 -0.000000586 0.000003480 0.000000848 40 1 0.000000163 -0.000001224 -0.000000214 41 1 -0.000000766 0.000004310 0.000000950 42 1 0.000000609 -0.000002849 0.000003768 43 1 0.000000755 -0.000004343 -0.000002281 44 1 -0.000000092 0.000001627 0.000006639 45 1 0.000000465 -0.000003063 -0.000002650 46 1 -0.000000292 0.000001609 -0.000000437 47 1 0.000000271 -0.000001808 -0.000002184 48 1 -0.000000501 0.000002877 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000743 RMS 0.000000150 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 3.32D-11 DEPred=-2.13D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.16234923D-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= 2.67608132D-03 Quartic linear search produced a step of -0.73603. Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -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 0.000075 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.858521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700906 2.596246 2 9 0 -3.549671 -1.000736 1.766274 3 9 0 -6.991793 -0.957073 -1.399280 4 8 0 -0.814825 0.236770 -1.265396 5 7 0 -2.119571 2.019194 0.700768 6 7 0 1.555876 -1.052528 0.249819 7 7 0 -1.849176 2.725832 -0.421478 8 7 0 -3.659161 3.572175 0.623347 9 7 0 8.633501 0.989687 -1.670669 10 6 0 -1.514223 -0.222248 -0.134408 11 6 0 -0.878660 -1.580659 0.289013 12 6 0 -1.367550 0.817611 1.004267 13 6 0 -2.998775 -0.433038 -0.467700 14 6 0 -0.819003 -2.561789 -0.886266 15 6 0 0.489605 -1.408126 0.897897 16 6 0 -3.943029 -0.806587 0.487185 17 6 0 -3.470920 -0.247089 -1.766971 18 6 0 2.659172 -0.984103 1.074750 19 6 0 -5.286094 -0.988985 0.207901 20 6 0 -4.810052 -0.419448 -2.100329 21 6 0 -3.204232 2.529793 1.300473 22 6 0 2.417778 -1.300101 2.383186 23 6 0 -5.695331 -0.787495 -1.100847 24 6 0 3.954252 -0.573955 0.498321 25 6 0 -2.799531 3.644630 -0.422031 26 6 0 5.152423 -0.726661 1.207255 27 6 0 3.990773 -0.017020 -0.785930 28 6 0 6.357906 -0.324127 0.655492 29 6 0 5.190847 0.387016 -1.349286 30 6 0 6.380028 0.235818 -0.627369 31 6 0 7.626264 0.652452 -1.204460 32 1 0 -1.530054 -1.997429 1.061946 33 1 0 -0.313452 1.081789 1.108049 34 1 0 -1.735763 0.429446 1.952767 35 1 0 -0.160517 -2.178911 -1.666708 36 1 0 -1.815209 -2.714692 -1.308032 37 1 0 -0.436367 -3.526945 -0.546325 38 1 0 -1.012987 1.183516 -1.365898 39 1 0 -2.758182 0.034116 -2.532323 40 1 0 -5.982966 -1.275836 0.984925 41 1 0 -5.163931 -0.272663 -3.113424 42 1 0 -3.613655 2.120705 2.212679 43 1 0 3.102711 -1.306914 3.218037 44 1 0 -2.867072 4.390569 -1.200688 45 1 0 5.152886 -1.174227 2.194824 46 1 0 3.064530 0.097266 -1.336287 47 1 0 7.280871 -0.447160 1.210443 48 1 0 5.210540 0.819885 -2.342983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599739 4.266360 6.292704 0.000000 5 N 5.073796 3.507202 6.083332 2.957228 0.000000 6 N 2.560109 5.326249 8.705819 3.094897 4.811210 7 N 5.960548 4.643840 6.400501 2.824448 1.353472 8 N 7.159372 4.714848 5.975914 4.773104 2.188169 9 N 9.347973 12.814212 15.748439 9.486938 11.059482 10 C 3.851025 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106913 6.372565 2.392343 3.829927 12 C 3.663087 2.940866 6.368568 2.407124 1.449637 13 C 5.014887 2.369896 4.133600 2.419628 2.855129 14 C 3.920836 4.114536 6.398565 2.824126 5.019518 15 C 1.745011 4.151602 7.839120 3.014474 4.311981 16 C 5.234335 1.352219 3.588365 3.734407 3.369816 17 C 6.251445 3.613587 3.610516 2.746004 3.612745 18 C 2.534319 6.247256 9.963066 4.362965 5.656504 19 C 6.542721 2.333202 2.343813 4.864702 4.395331 20 C 7.400211 4.108172 2.353828 4.133954 4.586045 21 C 5.943047 3.577840 5.813134 4.189379 1.340465 22 C 1.715535 6.006717 10.147155 5.111149 5.868201 23 C 7.497853 3.587439 1.341132 4.989542 4.889723 24 C 3.981576 7.622250 11.115915 5.148986 6.607324 25 C 7.097824 5.189491 6.301250 4.032844 2.089274 26 C 4.705541 8.724337 12.422926 6.530715 7.789617 27 C 4.968967 8.021206 11.039777 4.836121 6.610049 28 C 6.079533 9.992583 13.521730 7.446642 8.795499 29 C 6.287215 9.382389 12.256664 6.008137 7.765883 30 C 6.759386 10.288708 13.447099 7.223088 8.785645 31 C 8.190408 11.681602 14.707690 8.451538 10.023930 32 H 2.775222 2.359730 6.080343 3.304500 4.075689 33 H 3.334321 3.904265 7.419158 2.568788 2.075252 34 H 3.346371 2.317426 6.386275 3.352882 2.059637 35 H 4.388035 4.965866 6.944836 2.534696 5.202588 36 H 4.787513 3.923947 5.467593 3.116683 5.151465 37 H 3.827476 4.628446 7.092630 3.850434 5.928581 38 H 5.212865 4.584346 6.350540 0.972470 2.488774 39 H 6.458633 4.491694 4.493296 2.328693 3.847238 40 H 6.949120 2.570430 2.608405 5.836231 5.085646 41 H 8.353040 5.191087 2.597650 4.752837 5.391550 42 H 5.823255 3.153850 5.825014 4.845582 2.128019 43 H 2.452409 6.815831 11.105901 6.150709 6.683701 44 H 8.043816 6.191525 6.756482 4.633568 3.130130 45 H 4.439174 8.714830 12.667201 7.041137 8.082003 46 H 4.898318 7.387771 10.111639 3.882510 5.892224 47 H 6.780116 10.858914 14.518251 8.493399 9.731956 48 H 7.108274 9.845910 12.367097 6.148678 8.027035 6 7 8 9 10 6 N 0.000000 7 N 5.130402 0.000000 8 N 6.980259 2.254773 0.000000 9 N 7.612600 10.698653 12.768762 0.000000 10 C 3.203514 2.980902 4.424093 10.334659 0.000000 11 C 2.491471 4.471304 5.864696 10.046305 1.558366 12 C 3.551483 2.430230 3.603360 10.354028 1.549000 13 C 4.652252 3.361871 4.203359 11.780540 1.536038 14 C 3.034569 5.407053 6.926106 10.128084 2.553835 15 C 1.297454 4.929529 6.487761 8.869615 2.547016 16 C 5.509518 4.205696 4.390066 12.886118 2.574282 17 C 5.475842 3.643990 4.509527 12.167821 2.548439 18 C 1.379295 6.027231 7.802869 6.864821 4.411317 19 C 6.842394 5.099842 4.860420 14.184473 3.864204 20 C 6.815352 4.634449 4.967496 13.524029 3.842684 21 C 6.049423 2.199937 1.323639 12.301687 3.533941 22 C 2.314179 6.502397 7.985318 7.766085 4.791731 23 C 7.380687 5.253373 5.111317 14.449861 4.328415 24 C 2.458250 6.739020 8.670068 5.389328 5.516182 25 C 6.440826 1.321879 1.355371 11.803475 4.085032 26 C 3.736044 7.974638 9.821657 4.831790 6.818992 27 C 2.841439 6.462280 8.566790 4.832301 5.547214 28 C 4.873872 8.821468 10.748201 3.509340 7.912315 29 C 4.224031 7.476150 9.610368 3.509752 6.841425 30 C 5.069688 8.600137 10.652741 2.595174 7.922881 31 C 6.470819 9.731183 11.799427 1.160001 9.244383 32 H 3.327966 4.961006 5.978792 10.940196 2.140744 33 H 2.964162 2.720437 4.198896 9.368976 2.164731 34 H 3.991387 3.305040 3.917086 10.998399 2.197746 35 H 2.808526 5.334667 7.110545 9.347447 2.830017 36 H 4.068649 5.512389 6.830452 11.091865 2.771328 37 H 3.274998 6.411617 7.883657 10.194440 3.500353 38 H 3.769548 1.992456 4.082282 9.653247 1.934936 39 H 5.247114 3.539392 4.825752 11.464117 2.713513 40 H 7.577888 5.922798 5.388323 15.027503 4.725740 41 H 7.554827 5.217773 5.568714 13.929975 4.711417 42 H 6.375443 3.227746 2.152861 12.897767 3.925030 43 H 3.356744 7.350530 8.732745 7.730682 5.807880 44 H 7.161965 2.101102 2.150413 12.002085 4.923945 45 H 4.091007 8.431155 10.131636 5.633759 7.126145 46 H 2.472609 5.647189 7.818132 5.649925 4.744637 47 H 5.836509 9.802489 11.669791 3.492126 8.900162 48 H 4.856451 7.560714 9.749144 3.492492 7.154459 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837530 4.492080 17 C 3.567252 3.638339 1.394849 3.628518 4.912768 18 C 3.672808 4.411987 5.890263 4.293294 2.217677 19 C 4.447711 4.387822 2.448947 4.860640 5.831851 20 C 4.744808 4.797880 2.438521 4.689568 6.168728 21 C 4.829818 2.528380 3.456445 6.032856 5.414213 22 C 3.915454 4.551355 6.182103 4.770527 2.436309 23 C 5.075543 5.073220 2.792477 5.193528 6.529441 24 C 4.941083 5.523949 7.021228 5.352805 3.585983 25 C 5.612394 3.475188 4.082788 6.531281 6.171788 26 C 6.160068 6.703434 8.326687 6.588509 4.722495 27 C 5.226074 5.710783 7.009146 5.442413 4.126576 28 C 7.353983 7.817153 9.424484 7.674123 5.972500 29 C 6.587465 6.981203 8.277657 6.710301 5.511265 30 C 7.538429 7.938872 9.403979 7.727851 6.302862 31 C 8.919136 9.262529 10.705726 9.041854 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184320 2.624641 34 H 2.746493 1.088993 2.863169 4.224695 3.072733 35 H 2.167598 4.191680 3.541385 1.090545 2.755715 36 H 2.171108 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726279 38 H 3.224506 2.424311 2.713552 3.780871 3.754885 39 H 3.755002 3.880102 2.130443 3.634370 4.939088 40 H 5.160537 5.068033 3.424298 5.641058 6.474508 41 H 5.625920 5.705838 3.422496 5.392470 7.024418 42 H 4.988063 2.864140 3.752880 6.272104 5.569385 43 H 4.950297 5.421957 7.181675 5.813764 3.495943 44 H 6.467500 4.458298 4.880758 7.254566 7.021126 45 H 6.338522 6.921050 8.607438 6.861626 4.845918 46 H 4.583207 5.063638 6.148117 4.728099 3.726664 47 H 8.289258 8.742845 10.415733 8.629936 6.866034 48 H 7.054670 7.380742 8.513481 7.064922 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796808 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512648 4.146252 6.839439 4.231981 4.779344 22 C 6.655693 7.280756 1.367527 8.011137 8.550964 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900714 7.769914 1.475711 9.254220 9.142750 25 C 4.684826 4.171942 7.311837 5.296243 4.834832 26 C 9.124261 9.134443 2.510007 10.489526 10.501685 27 C 8.073999 7.529425 2.484058 9.380442 8.907531 28 C 10.313600 10.123244 3.780473 11.671551 11.503344 29 C 9.392817 8.694985 3.763681 10.681035 10.061433 30 C 10.435246 9.928397 4.269682 11.759942 11.305613 31 C 11.782996 11.147784 5.704832 13.092673 12.514532 32 H 2.751527 3.851418 4.310060 3.981732 4.821659 33 H 4.138269 4.472277 3.620154 5.461277 5.724230 34 H 2.923651 4.159918 4.699414 4.202541 5.157466 35 H 4.563981 3.834157 4.110207 5.585842 4.990182 36 H 3.375097 3.006837 5.356554 4.162110 3.855510 37 H 4.556881 4.632056 4.321607 5.525392 5.585749 38 H 3.997446 2.872094 4.913256 5.045399 4.186476 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413921 4.632973 7.091056 4.060340 5.146434 43 H 7.573000 8.317822 2.212377 8.918187 9.575199 44 H 5.569294 4.710964 8.037667 6.064272 5.265054 45 H 9.262120 9.535483 2.740315 10.628005 10.875577 46 H 7.297115 6.558672 2.673345 8.561390 7.928417 47 H 11.252920 11.158227 4.654763 12.618529 12.536043 48 H 9.718183 8.765727 4.630847 10.952550 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888204 0.000000 23 C 4.793362 8.844422 0.000000 24 C 7.843506 2.537864 9.783526 0.000000 25 C 2.091330 7.716211 5.337619 8.016052 0.000000 26 C 8.969217 3.031489 11.090753 1.400543 9.219345 27 C 7.912486 3.763497 9.721801 1.400290 7.723233 28 C 9.999767 4.411582 12.189338 2.421708 10.038463 29 C 9.060357 4.946475 10.952172 2.422041 8.678594 30 C 10.041759 5.207870 12.127888 2.794155 9.794206 31 C 11.273808 6.619063 13.399592 4.229327 10.874858 32 H 4.832753 4.221057 4.846766 5.693994 5.970476 33 H 3.238881 3.841743 6.110488 4.618068 3.884570 34 H 2.644493 4.519790 5.146230 5.958061 4.136263 35 H 6.343521 4.880733 5.735015 4.918796 6.513620 36 H 6.019825 5.791747 4.337321 6.413450 6.495757 37 H 6.910558 4.656932 5.955567 5.393419 7.551919 38 H 3.704531 5.656336 5.087188 5.589050 3.184290 39 H 4.595399 7.261744 3.369127 7.389947 4.182206 40 H 4.722684 8.516350 2.161401 9.973851 6.027003 41 H 5.583607 9.420758 2.144272 9.812071 5.308406 42 H 1.080324 6.936077 4.875496 8.214221 3.150689 43 H 7.627247 1.079887 9.814688 2.942653 8.520818 44 H 3.135597 8.553217 5.900964 8.606020 1.080414 45 H 9.184827 2.744475 11.344374 2.162216 9.659723 46 H 7.222677 4.025594 8.807576 2.146609 6.914251 47 H 10.899896 5.074692 13.184828 3.404348 11.001010 48 H 9.327751 5.884771 11.093448 3.405004 8.708069 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149488 8.073727 7.527957 8.391102 33 H 5.758135 4.829171 6.832893 6.067826 6.966349 34 H 7.024206 6.363412 8.231541 7.673544 8.518255 35 H 6.212569 4.762641 7.163984 5.943218 7.049105 36 H 7.669865 6.423352 8.738995 7.662057 8.736746 37 H 6.492396 5.654781 7.606875 6.901403 7.786411 38 H 6.948537 5.178346 7.790319 6.254778 7.490009 39 H 8.782989 6.971434 9.664034 8.044326 9.336831 40 H 11.151139 10.207645 12.381897 11.535498 12.558989 41 H 11.193817 9.449402 12.122711 10.524676 11.819562 42 H 9.271596 8.449192 10.384318 9.654663 10.558995 43 H 2.929378 4.299330 4.257792 5.300014 5.282800 44 H 9.813079 8.162653 10.524922 8.998921 10.153793 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280768 3.311168 0.000000 34 H 9.882579 2.593377 1.778220 0.000000 35 H 8.298449 3.058451 4.284253 4.731335 0.000000 36 H 10.024460 2.492504 4.744047 4.530422 1.775871 37 H 9.105301 2.474289 4.898213 4.856637 1.774414 38 H 8.657064 4.034873 2.572958 3.479161 3.481825 39 H 10.487244 4.307464 4.508507 4.617105 3.520603 40 H 13.918435 4.511657 6.141412 4.677974 6.461239 41 H 12.964918 5.797724 6.571341 6.157239 5.546253 42 H 11.839273 4.756533 3.631927 2.540549 6.742440 43 H 6.622697 5.156361 4.672057 5.294024 5.938836 44 H 11.139284 6.907507 4.774858 5.187931 7.120442 45 H 4.583610 6.828087 6.012615 7.076995 6.644778 46 H 4.597285 5.590124 4.284254 5.828468 3.961198 47 H 2.675855 8.947502 7.747381 9.089509 8.164019 48 H 2.675816 8.060175 6.518642 8.176615 6.188568 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815873 0.000000 39 H 3.153416 4.692139 2.393193 0.000000 40 H 4.969723 6.178752 6.022912 4.948357 0.000000 41 H 4.520717 6.287306 4.733355 2.493877 4.298097 42 H 6.245869 7.042955 4.521947 5.253640 4.319434 43 H 6.830306 5.623525 6.644823 8.319560 9.356136 44 H 7.183500 8.308041 3.708115 4.556731 6.825969 45 H 7.949678 6.654993 7.500379 9.294677 11.201847 46 H 5.632030 5.100512 4.219830 5.944617 9.440901 47 H 9.706857 8.492765 8.836556 10.724854 13.291611 48 H 7.932560 7.349181 6.310246 8.009607 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041436 0.000000 43 H 10.463960 7.607160 0.000000 44 H 5.538941 4.166622 9.360809 0.000000 45 H 11.637313 9.365316 2.295166 10.335192 0.000000 46 H 8.426307 7.828641 4.766031 7.323575 4.294959 47 H 13.175712 11.237842 4.714512 11.497735 2.454781 48 H 10.460253 10.015618 6.315945 8.905192 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974395504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8553236992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000003459 -0.000002313 2 9 0.000000393 -0.000002286 -0.000000364 3 9 -0.000000341 0.000002032 0.000000479 4 8 -0.000000282 0.000001688 0.000000636 5 7 0.000000201 -0.000000926 0.000003268 6 7 0.000000034 -0.000000535 -0.000001650 7 7 -0.000000037 0.000000526 0.000004087 8 7 0.000000314 -0.000000745 0.000005754 9 7 -0.000000359 0.000001954 -0.000000572 10 6 0.000000003 0.000000178 0.000000161 11 6 0.000000041 -0.000000408 -0.000001793 12 6 0.000000278 -0.000001351 0.000001511 13 6 -0.000000121 0.000000697 0.000000245 14 6 -0.000000266 0.000001153 -0.000003101 15 6 0.000000203 -0.000001248 -0.000001865 16 6 0.000000092 -0.000000552 -0.000000034 17 6 -0.000000416 0.000002393 0.000000581 18 6 0.000000199 -0.000001518 -0.000001799 19 6 0.000000008 -0.000000151 0.000000018 20 6 -0.000000491 0.000002889 0.000000689 21 6 0.000000383 -0.000001609 0.000004264 22 6 0.000000516 -0.000003245 -0.000002150 23 6 -0.000000265 0.000001599 0.000000414 24 6 0.000000126 -0.000000824 -0.000001569 25 6 -0.000000001 0.000000609 0.000005663 26 6 0.000000305 -0.000001802 -0.000002058 27 6 -0.000000169 0.000000932 -0.000000871 28 6 0.000000140 -0.000001095 -0.000001845 29 6 -0.000000266 0.000001626 -0.000000534 30 6 -0.000000110 0.000000635 -0.000001064 31 6 -0.000000293 0.000001325 -0.000000775 32 1 0.000000194 -0.000001392 -0.000002181 33 1 0.000000294 -0.000001485 0.000001636 34 1 0.000000472 -0.000002586 0.000001095 35 1 -0.000000456 0.000002190 -0.000002739 36 1 -0.000000379 0.000001746 -0.000003064 37 1 -0.000000208 0.000000707 -0.000004476 38 1 -0.000000275 0.000001814 0.000001929 39 1 -0.000000582 0.000003403 0.000000808 40 1 0.000000205 -0.000001165 -0.000000180 41 1 -0.000000725 0.000004251 0.000000960 42 1 0.000000588 -0.000002862 0.000003788 43 1 0.000000717 -0.000004377 -0.000002343 44 1 -0.000000146 0.000001639 0.000006633 45 1 0.000000489 -0.000003129 -0.000002651 46 1 -0.000000307 0.000001680 -0.000000455 47 1 0.000000277 -0.000001873 -0.000002180 48 1 -0.000000524 0.000002958 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000037 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -5.91D-12 DEPred=-6.86D-11 R= 8.62D-02 Trust test= 8.62D-02 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.38528197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67608114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 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0.00000 0.00000 0.00000 0.00931 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.478521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763378 -1.700908 2.596244 2 9 0 -3.549666 -1.000724 1.766279 3 9 0 -6.991801 -0.957063 -1.399262 4 8 0 -0.814827 0.236753 -1.265409 5 7 0 -2.119558 2.019191 0.700754 6 7 0 1.555874 -1.052540 0.249815 7 7 0 -1.849172 2.725819 -0.421500 8 7 0 -3.659134 3.572187 0.623347 9 7 0 8.633493 0.989721 -1.670648 10 6 0 -1.514222 -0.222257 -0.134417 11 6 0 -0.878663 -1.580669 0.289009 12 6 0 -1.367540 0.817606 1.004253 13 6 0 -2.998777 -0.433043 -0.467702 14 6 0 -0.819008 -2.561803 -0.886267 15 6 0 0.489603 -1.408137 0.897893 16 6 0 -3.943028 -0.806581 0.487190 17 6 0 -3.470925 -0.247101 -1.766972 18 6 0 2.659168 -0.984109 1.074748 19 6 0 -5.286096 -0.988973 0.207913 20 6 0 -4.810059 -0.419455 -2.100323 21 6 0 -3.204205 2.529804 1.300472 22 6 0 2.417773 -1.300101 2.383186 23 6 0 -5.695336 -0.787490 -1.100836 24 6 0 3.954248 -0.573956 0.498322 25 6 0 -2.799518 3.644627 -0.422045 26 6 0 5.152421 -0.726683 1.207248 27 6 0 3.990766 -0.016993 -0.785917 28 6 0 6.357903 -0.324142 0.655490 29 6 0 5.190840 0.387051 -1.349267 30 6 0 6.380023 0.235834 -0.627358 31 6 0 7.626258 0.652477 -1.204443 32 1 0 -1.530058 -1.997435 1.061943 33 1 0 -0.313441 1.081781 1.108028 34 1 0 -1.735750 0.429447 1.952756 35 1 0 -0.160521 -2.178929 -1.666710 36 1 0 -1.815215 -2.714704 -1.308032 37 1 0 -0.436375 -3.526959 -0.546323 38 1 0 -1.012988 1.183499 -1.365916 39 1 0 -2.758188 0.034095 -2.532329 40 1 0 -5.982965 -1.275816 0.984941 41 1 0 -5.163942 -0.272675 -3.113418 42 1 0 -3.613618 2.120727 2.212687 43 1 0 3.102704 -1.306906 3.218038 44 1 0 -2.867064 4.390562 -1.200704 45 1 0 5.152886 -1.174273 2.194807 46 1 0 3.064522 0.097310 -1.336268 47 1 0 7.280870 -0.447192 1.210434 48 1 0 5.210530 0.819944 -2.342954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447633 0.000000 3 F 8.755579 4.676628 0.000000 4 O 4.599741 4.266360 6.292704 0.000000 5 N 5.073789 3.507198 6.083330 2.957230 0.000000 6 N 2.560109 5.326245 8.705821 3.094900 4.811203 7 N 5.960546 4.643833 6.400490 2.824448 1.353472 8 N 7.159361 4.714848 5.975929 4.773112 2.188169 9 N 9.347971 12.814199 15.748443 9.486935 11.059452 10 C 3.851023 2.891658 5.669537 1.406765 2.467394 11 C 2.834447 3.106915 6.372566 2.392344 3.829927 12 C 3.663081 2.940864 6.368567 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920838 4.114542 6.398572 2.824125 5.019519 15 C 1.745011 4.151599 7.839120 3.014477 4.311978 16 C 5.234328 1.352219 3.588365 3.734406 3.369813 17 C 6.251442 3.613587 3.610516 2.746004 3.612747 18 C 2.534319 6.247248 9.963065 4.362967 5.656492 19 C 6.542714 2.333202 2.343813 4.864702 4.395327 20 C 7.400207 4.108172 2.353828 4.133954 4.586047 21 C 5.943035 3.577842 5.813148 4.189386 1.340465 22 C 1.715536 6.006706 10.147150 5.111151 5.868189 23 C 7.497847 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622241 11.115915 5.148987 6.607307 25 C 7.097819 5.189486 6.301249 4.032849 2.089274 26 C 4.705541 8.724329 12.422926 6.530718 7.789611 27 C 4.968966 8.021194 11.039779 4.836117 6.610015 28 C 6.079533 9.992574 13.521730 7.446644 8.795488 29 C 6.287213 9.382376 12.256667 6.008132 7.765847 30 C 6.759385 10.288697 13.447101 7.223086 8.785620 31 C 8.190407 11.681590 14.707693 8.451536 10.023902 32 H 2.775221 2.359732 6.080341 3.304500 4.075690 33 H 3.334318 3.904264 7.419157 2.568787 2.075252 34 H 3.346360 2.317424 6.386275 3.352882 2.059637 35 H 4.388037 4.965872 6.944845 2.534695 5.202588 36 H 4.787515 3.923957 5.467602 3.116680 5.151467 37 H 3.827479 4.628453 7.092636 3.850433 5.928582 38 H 5.212867 4.584344 6.350538 0.972470 2.488776 39 H 6.458631 4.491694 4.493297 2.328692 3.847243 40 H 6.949111 2.570430 2.608405 5.836231 5.085641 41 H 8.353036 5.191088 2.597650 4.752837 5.391552 42 H 5.823238 3.153859 5.825039 4.845590 2.128019 43 H 2.452410 6.815818 11.105894 6.150709 6.683686 44 H 8.043813 6.191519 6.756477 4.633573 3.130130 45 H 4.439175 8.714824 12.667199 7.041142 8.082008 46 H 4.898316 7.387757 10.111642 3.882501 5.892178 47 H 6.780116 10.858907 14.518251 8.493402 9.731950 48 H 7.108273 9.845896 12.367102 6.148670 8.026989 6 7 8 9 10 6 N 0.000000 7 N 5.130400 0.000000 8 N 6.980253 2.254773 0.000000 9 N 7.612602 10.698630 12.768721 0.000000 10 C 3.203513 2.980900 4.424100 10.334651 0.000000 11 C 2.491471 4.471303 5.864701 10.046306 1.558366 12 C 3.551475 2.430230 3.603360 10.354003 1.549000 13 C 4.652252 3.361865 4.203371 11.780537 1.536038 14 C 3.034571 5.407051 6.926116 10.128098 2.553835 15 C 1.297454 4.929529 6.487759 8.869615 2.547015 16 C 5.509516 4.205687 4.390074 12.886111 2.574282 17 C 5.475845 3.643985 4.509546 12.167824 2.548439 18 C 1.379295 6.027227 7.802854 6.864821 4.411313 19 C 6.842393 5.099832 4.860429 14.184470 3.864204 20 C 6.815354 4.634442 4.967516 13.524034 3.842684 21 C 6.049415 2.199937 1.323639 12.301647 3.533949 22 C 2.314179 6.502393 7.985300 7.766082 4.791727 23 C 7.380688 5.253362 5.111332 14.449862 4.328414 24 C 2.458250 6.739011 8.670046 5.389328 5.516177 25 C 6.440824 1.321879 1.355371 11.803444 4.085035 26 C 3.736041 7.974641 9.821645 4.831790 6.818990 27 C 2.841443 6.462252 8.566750 4.832301 5.547205 28 C 4.873871 8.821466 10.748183 3.509340 7.912312 29 C 4.224034 7.476119 9.610324 3.509752 6.841416 30 C 5.069689 8.600120 10.652708 2.595174 7.922874 31 C 6.470820 9.731163 11.799389 1.160001 9.244376 32 H 3.327966 4.961005 5.978797 10.940198 2.140744 33 H 2.964151 2.720440 4.198893 9.368946 2.164731 34 H 3.991376 3.305039 3.917084 10.998371 2.197746 35 H 2.808529 5.334665 7.110555 9.347462 2.830017 36 H 4.068651 5.512385 6.830466 11.091878 2.771329 37 H 3.275003 6.411616 7.883665 10.194460 3.500354 38 H 3.769550 1.992456 4.082290 9.653238 1.934936 39 H 5.247117 3.539391 4.825773 11.464123 2.713513 40 H 7.577886 5.922787 5.388327 15.027497 4.725740 41 H 7.554830 5.217767 5.568737 13.929984 4.711417 42 H 6.375432 3.227746 2.152861 12.897721 3.925040 43 H 3.356744 7.350523 8.732721 7.730677 5.807876 44 H 7.161966 2.101102 2.150413 12.002057 4.923947 45 H 4.091003 8.431169 10.131636 5.633759 7.126145 46 H 2.472616 5.647145 7.818082 5.649925 4.744624 47 H 5.836506 9.802493 11.669779 3.492126 8.900160 48 H 4.856456 7.560671 9.749088 3.492491 7.154447 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075420 0.000000 15 C 1.507534 2.900728 3.870975 2.495323 0.000000 16 C 3.166831 3.088443 1.393901 3.837537 4.492078 17 C 3.567252 3.638340 1.394849 3.628519 4.912768 18 C 3.672808 4.411975 5.890260 4.293299 2.217677 19 C 4.447712 4.387820 2.448947 4.860648 5.831849 20 C 4.744808 4.797880 2.438521 4.689571 6.168729 21 C 4.829823 2.528380 3.456458 6.032865 5.414209 22 C 3.915454 4.551344 6.182099 4.770531 2.436309 23 C 5.075544 5.073219 2.792477 5.193535 6.529440 24 C 4.941083 5.523933 7.021225 5.352812 3.585983 25 C 5.612396 3.475188 4.082791 6.531286 6.171788 26 C 6.160067 6.703426 8.326686 6.588507 4.722494 27 C 5.226078 5.710754 7.009142 5.442431 4.126578 28 C 7.353982 7.817141 9.424483 7.674125 5.972499 29 C 6.587468 6.981173 8.277652 6.710319 5.511266 30 C 7.538430 7.938850 9.403976 7.727862 6.302863 31 C 8.919138 9.262505 10.705723 9.041867 7.719961 32 H 1.093361 2.820319 2.635198 2.149332 2.110264 33 H 2.842342 1.091642 3.462462 4.184318 2.624638 34 H 2.746492 1.088993 2.863170 4.224695 3.072726 35 H 2.167598 4.191678 3.541389 1.090545 2.755717 36 H 2.171108 4.245503 2.704247 1.092562 3.447523 37 H 2.163665 4.706018 4.018010 1.092473 2.726280 38 H 3.224506 2.424311 2.713550 3.780870 3.754888 39 H 3.755000 3.880103 2.130443 3.634367 4.939089 40 H 5.160539 5.068031 3.424298 5.641067 6.474506 41 H 5.625920 5.705839 3.422496 5.392473 7.024419 42 H 4.988070 2.864141 3.752899 6.272117 5.569379 43 H 4.950297 5.421944 7.181670 5.813769 3.495943 44 H 6.467502 4.458298 4.880759 7.254570 7.021127 45 H 6.338517 6.921052 8.607437 6.861616 4.845914 46 H 4.583213 5.063599 6.148111 4.728127 3.726667 47 H 8.289256 8.742838 10.415732 8.629934 6.866032 48 H 7.054676 7.380705 8.513476 7.064948 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796808 0.000000 19 C 1.383869 2.783054 7.992412 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512657 4.146270 6.839421 4.231991 4.779363 22 C 6.655685 7.280754 1.367527 8.011130 8.550961 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900709 7.769915 1.475711 9.254216 9.142751 25 C 4.684824 4.171949 7.311829 5.296240 4.834838 26 C 9.124256 9.134444 2.510006 10.489523 10.501686 27 C 8.073992 7.529426 2.484058 9.380438 8.907534 28 C 10.313596 10.123246 3.780473 11.671548 11.503346 29 C 9.392810 8.694987 3.763681 10.681031 10.061437 30 C 10.435240 9.928400 4.269682 11.759938 11.305617 31 C 11.782990 11.147787 5.704832 13.092669 12.514537 32 H 2.751527 3.851415 4.310059 3.981731 4.821655 33 H 4.138267 4.472277 3.620139 5.461275 5.724230 34 H 2.923650 4.159920 4.699398 4.202541 5.157467 35 H 4.563988 3.834161 4.110212 5.585850 4.990188 36 H 3.375107 3.006837 5.356558 4.162121 3.855514 37 H 4.556888 4.632057 4.321614 5.525400 5.585751 38 H 3.997444 2.872093 4.913257 5.045396 4.186474 39 H 3.350832 1.082975 6.587526 3.865994 2.145347 40 H 2.151576 3.865440 8.647522 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413940 4.632996 7.091033 4.060361 5.146460 43 H 7.572991 8.317819 2.212377 8.918178 9.575195 44 H 5.569290 4.710969 8.037662 6.064266 5.265056 45 H 9.262117 9.535484 2.740314 10.628002 10.875577 46 H 7.297107 6.558673 2.673346 8.561385 7.928420 47 H 11.252916 11.158229 4.654763 12.618526 12.536046 48 H 9.718175 8.765729 4.630847 10.952546 10.099861 21 22 23 24 25 21 C 0.000000 22 C 6.888184 0.000000 23 C 4.793377 8.844417 0.000000 24 C 7.843482 2.537864 9.783525 0.000000 25 C 2.091330 7.716202 5.337619 8.016038 0.000000 26 C 8.969202 3.031491 11.090752 1.400543 9.219343 27 C 7.912446 3.763494 9.721801 1.400290 7.723201 28 C 9.999746 4.411582 12.189337 2.421708 10.038455 29 C 9.060313 4.946472 10.952173 2.422041 8.678558 30 C 10.041725 5.207869 12.127888 2.794155 9.794182 31 C 11.273770 6.619060 13.399594 4.229327 10.874830 32 H 4.832759 4.221057 4.846764 5.693994 5.970478 33 H 3.238877 3.841733 6.110487 4.618048 3.884570 34 H 2.644492 4.519773 5.146230 5.958042 4.136262 35 H 6.343528 4.880737 5.735024 4.918803 6.513625 36 H 6.019839 5.791751 4.337329 6.413456 6.495762 37 H 6.910566 4.656939 5.955573 5.393429 7.551923 38 H 3.704537 5.656337 5.087185 5.589048 3.184295 39 H 4.595417 7.261744 3.369127 7.389950 4.182218 40 H 4.722691 8.516342 2.161401 9.973846 6.026997 41 H 5.583627 9.420757 2.144272 9.812075 5.308413 42 H 1.080324 6.936051 4.875521 8.214192 3.150689 43 H 7.627221 1.079887 9.814682 2.942651 8.520804 44 H 3.135597 8.553210 5.900960 8.606011 1.080413 45 H 9.184824 2.744479 11.344372 2.162215 9.659733 46 H 7.222628 4.025590 8.807577 2.146609 6.914205 47 H 10.899880 5.074693 13.184828 3.404348 11.001008 48 H 9.327698 5.884767 11.093450 3.405004 8.708020 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527960 8.391103 33 H 5.758127 4.829134 6.832879 6.067788 6.966322 34 H 7.024194 6.363382 8.231525 7.673513 8.518230 35 H 6.212568 4.762662 7.163987 5.943239 7.049117 36 H 7.669863 6.423369 8.738997 7.662075 8.736757 37 H 6.492395 5.654807 7.606879 6.901430 7.786427 38 H 6.948541 5.178333 7.790320 6.254765 7.490003 39 H 8.782992 6.971438 9.664038 8.044331 9.336836 40 H 11.151134 10.207639 12.381892 11.535492 12.558984 41 H 11.193821 9.449409 12.122716 10.524684 11.819569 42 H 9.271574 8.449150 10.384290 9.654617 10.558955 43 H 2.929381 4.299324 4.257793 5.300007 5.282796 44 H 9.813081 8.162624 10.524918 8.998888 10.153773 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280739 3.311171 0.000000 34 H 9.882552 2.593378 1.778220 0.000000 35 H 8.298463 3.058451 4.284249 4.731333 0.000000 36 H 10.024473 2.492504 4.744046 4.530424 1.775871 37 H 9.105320 2.474290 4.898211 4.856637 1.774414 38 H 8.657056 4.034873 2.572958 3.479162 3.481824 39 H 10.487249 4.307460 4.508507 4.617107 3.520603 40 H 13.918429 4.511657 6.141410 4.677973 6.461248 41 H 12.964926 5.797720 6.571341 6.157240 5.546259 42 H 11.839229 4.756542 3.631921 2.540548 6.742451 43 H 6.622693 5.156361 4.672045 5.294005 5.938841 44 H 11.139259 6.907508 4.774858 5.187930 7.120446 45 H 4.583611 6.828083 6.012619 7.076991 6.644768 46 H 4.597285 5.590128 4.284203 5.828430 3.961232 47 H 2.675854 8.947500 7.747373 9.089497 8.164017 48 H 2.675816 8.060179 6.518596 8.176578 6.188598 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980315 4.815872 0.000000 39 H 3.153411 4.692136 2.393193 0.000000 40 H 4.969735 6.178761 6.022909 4.948357 0.000000 41 H 4.520719 6.287307 4.733353 2.493878 4.298097 42 H 6.245888 7.042966 4.521955 5.253662 4.319452 43 H 6.830310 5.623534 6.644822 8.319559 9.356125 44 H 7.183503 8.308045 3.708120 4.556741 6.825960 45 H 7.949669 6.654980 7.500389 9.294679 11.201842 46 H 5.632056 5.100550 4.219806 5.944620 9.440895 47 H 9.706855 8.492763 8.836560 10.724859 13.291606 48 H 7.932585 7.349217 6.310226 8.009613 11.864293 41 42 43 44 45 41 H 0.000000 42 H 6.041463 0.000000 43 H 10.463958 7.607127 0.000000 44 H 5.538945 4.166622 9.360799 0.000000 45 H 11.637314 9.365305 2.295177 10.335206 0.000000 46 H 8.426314 7.828591 4.766024 7.323530 4.294959 47 H 13.175716 11.237819 4.714515 11.497739 2.454782 48 H 10.460263 10.015563 6.315937 8.905143 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978871166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557712774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3366 3148. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003609 -0.000002247 2 9 0.000000386 -0.000002280 -0.000000409 3 9 -0.000000369 0.000002016 0.000000468 4 8 -0.000000200 0.000001664 0.000000634 5 7 0.000000234 -0.000000935 0.000003272 6 7 0.000000004 -0.000000295 -0.000001716 7 7 -0.000000007 0.000000685 0.000004524 8 7 0.000000093 -0.000000678 0.000005693 9 7 -0.000000394 0.000001882 -0.000000568 10 6 -0.000000156 0.000000294 0.000000165 11 6 0.000000024 -0.000000465 -0.000001790 12 6 0.000000253 -0.000001234 0.000001584 13 6 -0.000000131 0.000000638 0.000000349 14 6 -0.000000268 0.000001232 -0.000003028 15 6 0.000000165 -0.000001146 -0.000001949 16 6 0.000000099 -0.000000546 -0.000000194 17 6 -0.000000355 0.000002405 0.000000682 18 6 0.000000236 -0.000001623 -0.000001847 19 6 0.000000115 -0.000000188 0.000000113 20 6 -0.000000492 0.000002925 0.000000648 21 6 0.000000523 -0.000001894 0.000004210 22 6 0.000000502 -0.000003229 -0.000002164 23 6 -0.000000301 0.000001564 0.000000413 24 6 0.000000088 -0.000000749 -0.000001572 25 6 0.000000073 0.000000627 0.000005354 26 6 0.000000212 -0.000001793 -0.000002001 27 6 -0.000000208 0.000000825 -0.000000718 28 6 0.000000218 -0.000001068 -0.000001642 29 6 -0.000000426 0.000001610 -0.000000747 30 6 -0.000000295 0.000000515 -0.000000942 31 6 0.000000067 0.000001496 -0.000000945 32 1 0.000000182 -0.000001407 -0.000002202 33 1 0.000000301 -0.000001530 0.000001641 34 1 0.000000496 -0.000002591 0.000001077 35 1 -0.000000435 0.000002188 -0.000002772 36 1 -0.000000351 0.000001760 -0.000003055 37 1 -0.000000214 0.000000707 -0.000004460 38 1 -0.000000296 0.000001766 0.000001922 39 1 -0.000000611 0.000003440 0.000000809 40 1 0.000000187 -0.000001184 -0.000000199 41 1 -0.000000729 0.000004261 0.000000952 42 1 0.000000574 -0.000002926 0.000003742 43 1 0.000000713 -0.000004432 -0.000002343 44 1 -0.000000147 0.000001676 0.000006611 45 1 0.000000477 -0.000003046 -0.000002651 46 1 -0.000000299 0.000001606 -0.000000492 47 1 0.000000283 -0.000001809 -0.000002177 48 1 -0.000000485 0.000002874 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006611 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000086 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -3.50D-11 DEPred=-1.48D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.99813941D-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= 2.67608131D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00001 -0.00001 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 0.00000 0.00000 0.00001 0.00001 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00616 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.777823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763389 -1.700878 2.596254 2 9 0 -3.549682 -1.000756 1.766265 3 9 0 -6.991779 -0.957096 -1.399317 4 8 0 -0.814821 0.236797 -1.265372 5 7 0 -2.119594 2.019198 0.700792 6 7 0 1.555880 -1.052515 0.249822 7 7 0 -1.849186 2.725850 -0.421442 8 7 0 -3.659201 3.572162 0.623357 9 7 0 8.633515 0.989625 -1.670703 10 6 0 -1.514225 -0.222234 -0.134395 11 6 0 -0.878656 -1.580643 0.289022 12 6 0 -1.367569 0.817618 1.004289 13 6 0 -2.998774 -0.433032 -0.467700 14 6 0 -0.818994 -2.561769 -0.886261 15 6 0 0.489609 -1.408106 0.897904 16 6 0 -3.943032 -0.806599 0.487173 17 6 0 -3.470909 -0.247075 -1.766973 18 6 0 2.659178 -0.984089 1.074752 19 6 0 -5.286093 -0.989007 0.207877 20 6 0 -4.810037 -0.419444 -2.100343 21 6 0 -3.204272 2.529778 1.300480 22 6 0 2.417784 -1.300077 2.383190 23 6 0 -5.695321 -0.787509 -1.100873 24 6 0 3.954259 -0.573953 0.498317 25 6 0 -2.799552 3.644636 -0.422005 26 6 0 5.152428 -0.726642 1.207258 27 6 0 3.990784 -0.017050 -0.785947 28 6 0 6.357913 -0.324124 0.655488 29 6 0 5.190859 0.386971 -1.349310 30 6 0 6.380039 0.235790 -0.627387 31 6 0 7.626277 0.652406 -1.204487 32 1 0 -1.530048 -1.997420 1.061953 33 1 0 -0.313473 1.081801 1.108083 34 1 0 -1.735788 0.429444 1.952783 35 1 0 -0.160515 -2.178882 -1.666705 36 1 0 -1.815200 -2.714680 -1.308023 37 1 0 -0.436347 -3.526922 -0.546325 38 1 0 -1.012987 1.183542 -1.365870 39 1 0 -2.758168 0.034143 -2.532317 40 1 0 -5.982968 -1.275872 0.984892 41 1 0 -5.163910 -0.272653 -3.113440 42 1 0 -3.613707 2.120676 2.212675 43 1 0 3.102718 -1.306888 3.218041 44 1 0 -2.867087 4.390583 -1.200655 45 1 0 5.152890 -1.174183 2.194838 46 1 0 3.064542 0.097224 -1.336309 47 1 0 7.280876 -0.447144 1.210443 48 1 0 5.210555 0.819815 -2.343018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447655 0.000000 3 F 8.755595 4.676628 0.000000 4 O 4.599727 4.266360 6.292705 0.000000 5 N 5.073789 3.507208 6.083336 2.957227 0.000000 6 N 2.560109 5.326260 8.705817 3.094893 4.811227 7 N 5.960534 4.643850 6.400516 2.824450 1.353472 8 N 7.159370 4.714851 5.975908 4.773098 2.188169 9 N 9.347974 12.814237 15.748435 9.486943 11.059537 10 C 3.851021 2.891658 5.669537 1.406764 2.467392 11 C 2.834447 3.106911 6.372564 2.392343 3.829927 12 C 3.663080 2.940869 6.368570 2.407124 1.449637 13 C 5.014889 2.369896 4.133600 2.419629 2.855130 14 C 3.920839 4.114524 6.398553 2.824130 5.019517 15 C 1.745011 4.151609 7.839121 3.014466 4.311984 16 C 5.234343 1.352219 3.588364 3.734407 3.369821 17 C 6.251446 3.613587 3.610516 2.746005 3.612743 18 C 2.534319 6.247272 9.963068 4.362959 5.656522 19 C 6.542732 2.333202 2.343813 4.864703 4.395336 20 C 7.400215 4.108172 2.353828 4.133955 4.586046 21 C 5.943048 3.577840 5.813124 4.189373 1.340465 22 C 1.715535 6.006733 10.147161 5.111137 5.868206 23 C 7.497861 3.587439 1.341132 4.989544 4.889727 24 C 3.981576 7.622269 11.115915 5.148984 6.607353 25 C 7.097814 5.189498 6.301258 4.032840 2.089274 26 C 4.705541 8.724354 12.422927 6.530710 7.789637 27 C 4.968968 8.021227 11.039774 4.836127 6.610099 28 C 6.079533 9.992602 13.521729 7.446640 8.795529 29 C 6.287216 9.382412 12.256660 6.008144 7.765939 30 C 6.759386 10.288730 13.447096 7.223090 8.785691 31 C 8.190409 11.681625 14.707686 8.451542 10.023981 32 H 2.775225 2.359727 6.080348 3.304500 4.075687 33 H 3.334305 3.904266 7.419160 2.568788 2.075252 34 H 3.346373 2.317428 6.386276 3.352882 2.059638 35 H 4.388041 4.965855 6.944813 2.534697 5.202587 36 H 4.787515 3.923927 5.467578 3.116696 5.151466 37 H 3.827481 4.628438 7.092623 3.850435 5.928581 38 H 5.212851 4.584348 6.350544 0.972470 2.488773 39 H 6.458631 4.491694 4.493296 2.328694 3.847235 40 H 6.949133 2.570430 2.608405 5.836232 5.085652 41 H 8.353042 5.191087 2.597651 4.752838 5.391550 42 H 5.823262 3.153843 5.824993 4.845573 2.128018 43 H 2.452408 6.815849 11.105909 6.150696 6.683706 44 H 8.043804 6.191534 6.756495 4.633565 3.130130 45 H 4.439173 8.714844 12.667205 7.041128 8.082009 46 H 4.898319 7.387793 10.111635 3.882521 5.892286 47 H 6.780115 10.858933 14.518251 8.493394 9.731980 48 H 7.108276 9.845935 12.367091 6.148689 8.027103 6 7 8 9 10 6 N 0.000000 7 N 5.130411 0.000000 8 N 6.980275 2.254773 0.000000 9 N 7.612600 10.698699 12.768832 0.000000 10 C 3.203520 2.980905 4.424087 10.334674 0.000000 11 C 2.491470 4.471305 5.864692 10.046303 1.558366 12 C 3.551503 2.430230 3.603360 10.354074 1.549000 13 C 4.652254 3.361879 4.203350 11.780548 1.536038 14 C 3.034561 5.407057 6.926098 10.128064 2.553835 15 C 1.297454 4.929527 6.487764 8.869614 2.547016 16 C 5.509523 4.205707 4.390064 12.886131 2.574283 17 C 5.475839 3.643999 4.509513 12.167818 2.548439 18 C 1.379295 6.027237 7.802890 6.864822 4.411321 19 C 6.842396 5.099856 4.860418 14.184482 3.864205 20 C 6.815348 4.634460 4.967483 13.524022 3.842684 21 C 6.049443 2.199936 1.323639 12.301757 3.533935 22 C 2.314179 6.502391 7.985328 7.766087 4.791730 23 C 7.380686 5.253387 5.111310 14.449860 4.328415 24 C 2.458250 6.739038 8.670102 5.389329 5.516190 25 C 6.440837 1.321879 1.355371 11.803532 4.085030 26 C 3.736045 7.974645 9.821683 4.831790 6.818998 27 C 2.841437 6.462322 8.566846 4.832302 5.547229 28 C 4.873873 8.821485 10.748239 3.509340 7.912323 29 C 4.224029 7.476198 9.610433 3.509753 6.841441 30 C 5.069688 8.600172 10.652797 2.595174 7.922893 31 C 6.470818 9.731224 11.799491 1.160002 9.244397 32 H 3.327966 4.961007 5.978788 10.940195 2.140744 33 H 2.964186 2.720434 4.198899 9.369031 2.164732 34 H 3.991411 3.305040 3.917087 10.998450 2.197746 35 H 2.808521 5.334669 7.110534 9.347428 2.830014 36 H 4.068643 5.512400 6.830443 11.091847 2.771332 37 H 3.274982 6.411620 7.883650 10.194401 3.500353 38 H 3.769548 1.992457 4.082276 9.653265 1.934936 39 H 5.247108 3.539397 4.825735 11.464108 2.713514 40 H 7.577892 5.922813 5.388324 15.027516 4.725740 41 H 7.554819 5.217783 5.568699 13.929959 4.711417 42 H 6.375466 3.227746 2.152861 12.897843 3.925021 43 H 3.356744 7.350521 8.732758 7.730686 5.807879 44 H 7.161972 2.101102 2.150414 12.002138 4.923944 45 H 4.091011 8.431148 10.131648 5.633758 7.126146 46 H 2.472605 5.647246 7.818197 5.649925 4.744656 47 H 5.836510 9.802499 11.669824 3.492126 8.900168 48 H 4.856448 7.560778 9.749224 3.492492 7.154477 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075411 0.000000 15 C 1.507534 2.900737 3.870977 2.495321 0.000000 16 C 3.166829 3.088446 1.393901 3.837519 4.492084 17 C 3.567253 3.638339 1.394849 3.628514 4.912766 18 C 3.672808 4.412006 5.890266 4.293288 2.217677 19 C 4.447709 4.387824 2.448947 4.860627 5.831854 20 C 4.744808 4.797880 2.438521 4.689561 6.168727 21 C 4.829814 2.528380 3.456434 6.032847 5.414219 22 C 3.915454 4.551362 6.182106 4.770525 2.436309 23 C 5.075542 5.073222 2.792477 5.193517 6.529442 24 C 4.941083 5.523977 7.021232 5.352795 3.585983 25 C 5.612392 3.475187 4.082788 6.531279 6.171787 26 C 6.160069 6.703454 8.326691 6.588505 4.722496 27 C 5.226072 5.710828 7.009154 5.442391 4.126574 28 C 7.353984 7.817180 9.424489 7.674115 5.972501 29 C 6.587462 6.981251 8.277665 6.710277 5.511263 30 C 7.538428 7.938911 9.403986 7.727834 6.302862 31 C 8.919135 9.262572 10.705733 9.041835 7.719960 32 H 1.093361 2.820312 2.635204 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184323 2.624644 34 H 2.746494 1.088993 2.863169 4.224694 3.072744 35 H 2.167598 4.191682 3.541372 1.090545 2.755717 36 H 2.171107 4.245503 2.704238 1.092562 3.447521 37 H 2.163664 4.706018 4.018005 1.092473 2.726274 38 H 3.224505 2.424311 2.713553 3.780875 3.754878 39 H 3.755004 3.880101 2.130443 3.634372 4.939085 40 H 5.160535 5.068036 3.424298 5.641044 6.474513 41 H 5.625921 5.705838 3.422496 5.392464 7.024416 42 H 4.988057 2.864140 3.752863 6.272090 5.569393 43 H 4.950296 5.421963 7.181678 5.813763 3.495943 44 H 6.467499 4.458298 4.880761 7.254566 7.021123 45 H 6.338525 6.921059 8.607440 6.861630 4.845920 46 H 4.583203 5.063692 6.148126 4.728069 3.726662 47 H 8.289259 8.742867 10.415737 8.629931 6.866035 48 H 7.054667 7.380798 8.513490 7.064893 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630680 6.796805 0.000000 19 C 1.383869 2.783054 7.992423 0.000000 20 C 2.756235 1.390723 8.135676 2.424647 0.000000 21 C 3.512642 4.146237 6.839464 4.231974 4.779330 22 C 6.655703 7.280754 1.367527 8.011147 8.550964 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900724 7.769910 1.475711 9.254227 9.142745 25 C 4.684832 4.171940 7.311847 5.296252 4.834833 26 C 9.124270 9.134439 2.510007 10.489534 10.501681 27 C 8.074011 7.529421 2.484057 9.380449 8.907525 28 C 10.313611 10.123241 3.780473 11.671559 11.503339 29 C 9.392830 8.694981 3.763681 10.681043 10.061426 30 C 10.435258 9.928393 4.269683 11.759950 11.305606 31 C 11.783009 11.147780 5.704833 13.092681 12.514525 32 H 2.751529 3.851425 4.310060 3.981735 4.821665 33 H 4.138270 4.472277 3.620175 5.461278 5.724231 34 H 2.923652 4.159917 4.699440 4.202543 5.157466 35 H 4.563966 3.834141 4.110205 5.585822 4.990163 36 H 3.375081 3.006839 5.356549 4.162091 3.855506 37 H 4.556875 4.632056 4.321592 5.525385 5.585746 38 H 3.997448 2.872096 4.913253 5.045402 4.186479 39 H 3.350832 1.082975 6.587517 3.865994 2.145346 40 H 2.151576 3.865440 8.647537 1.082441 3.409973 41 H 3.839279 2.163303 8.902123 3.399889 1.083115 42 H 3.413906 4.632951 7.091087 4.060322 5.146410 43 H 7.573012 8.317821 2.212378 8.918199 9.575200 44 H 5.569302 4.710965 8.037673 6.064284 5.265059 45 H 9.262128 9.535480 2.740316 10.628013 10.875575 46 H 7.297128 6.558669 2.673345 8.561397 7.928411 47 H 11.252930 11.158223 4.654763 12.618537 12.536039 48 H 9.718197 8.765723 4.630847 10.952558 10.099847 21 22 23 24 25 21 C 0.000000 22 C 6.888220 0.000000 23 C 4.793351 8.844427 0.000000 24 C 7.843544 2.537865 9.783527 0.000000 25 C 2.091331 7.716211 5.337626 8.016075 0.000000 26 C 8.969248 3.031489 11.090754 1.400543 9.219358 27 C 7.912544 3.763499 9.721801 1.400290 7.723280 28 C 9.999808 4.411582 12.189339 2.421708 10.038487 29 C 9.060422 4.946477 10.952171 2.422041 8.678649 30 C 10.041816 5.207872 12.127887 2.794155 9.794249 31 C 11.273872 6.619064 13.399592 4.229328 10.874908 32 H 4.832747 4.221058 4.846772 5.693994 5.970475 33 H 3.238885 3.841745 6.110490 4.618103 3.884570 34 H 2.644494 4.519807 5.146231 5.958096 4.136264 35 H 6.343511 4.880735 5.734995 4.918789 6.513614 36 H 6.019814 5.791746 4.337307 6.413442 6.495759 37 H 6.910551 4.656926 5.955562 5.393396 7.551917 38 H 3.704525 5.656324 5.087192 5.589053 3.184286 39 H 4.595383 7.261738 3.369126 7.389939 4.182199 40 H 4.722681 8.516364 2.161401 9.973862 6.027014 41 H 5.583592 9.420755 2.144272 9.812062 5.308405 42 H 1.080324 6.936102 4.875475 8.214265 3.150689 43 H 7.627265 1.079887 9.814696 2.942654 8.520817 44 H 3.135597 8.553211 5.900975 8.606038 1.080414 45 H 9.184844 2.744472 11.344377 2.162216 9.659722 46 H 7.222743 4.025596 8.807575 2.146609 6.914310 47 H 10.899932 5.074692 13.184829 3.404349 11.001027 48 H 9.327828 5.884773 11.093446 3.405005 8.708141 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149487 8.073727 7.527955 8.391101 33 H 5.758158 4.829229 6.832925 6.067887 6.966398 34 H 7.024234 6.363460 8.231575 7.673596 8.518300 35 H 6.212570 4.762619 7.163980 5.943194 7.049090 36 H 7.669862 6.423335 8.738988 7.662038 8.736732 37 H 6.492382 5.654742 7.606855 6.901362 7.786378 38 H 6.948535 5.178364 7.790321 6.254799 7.490022 39 H 8.782981 6.971426 9.664026 8.044317 9.336822 40 H 11.151150 10.207656 12.381909 11.535509 12.559001 41 H 11.193809 9.449390 12.122700 10.524661 11.819548 42 H 9.271635 8.449254 10.384367 9.654733 10.559058 43 H 2.929377 4.299333 4.257793 5.300018 5.282803 44 H 9.813086 8.162696 10.524940 8.998973 10.153831 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280821 3.311160 0.000000 34 H 9.882627 2.593371 1.778220 0.000000 35 H 8.298431 3.058451 4.284262 4.731336 0.000000 36 H 10.024444 2.492501 4.744051 4.530417 1.775870 37 H 9.105265 2.474292 4.898213 4.856637 1.774414 38 H 8.657080 4.034873 2.572958 3.479161 3.481825 39 H 10.487234 4.307471 4.508507 4.617104 3.520592 40 H 13.918447 4.511659 6.141414 4.677975 6.461219 41 H 12.964903 5.797731 6.571342 6.157238 5.546234 42 H 11.839343 4.756523 3.631932 2.540549 6.742427 43 H 6.622701 5.156362 4.672057 5.294040 5.938838 44 H 11.139330 6.907507 4.774857 5.187932 7.120436 45 H 4.583610 6.828089 6.012622 7.077011 6.644788 46 H 4.597285 5.590121 4.284324 5.828522 3.961163 47 H 2.675855 8.947502 7.747406 9.089539 8.164019 48 H 2.675816 8.060172 6.518713 8.176673 6.188536 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980331 4.815874 0.000000 39 H 3.153429 4.692143 2.393194 0.000000 40 H 4.969700 6.178743 6.022916 4.948357 0.000000 41 H 4.520717 6.287305 4.733357 2.493876 4.298097 42 H 6.245848 7.042945 4.521941 5.253620 4.319420 43 H 6.830304 5.623520 6.644810 8.319553 9.356153 44 H 7.183506 8.308040 3.708112 4.556726 6.825983 45 H 7.949682 6.654992 7.500370 9.294670 11.201859 46 H 5.632006 5.100464 4.219858 5.944609 9.440912 47 H 9.706854 8.492750 8.836555 10.724846 13.291623 48 H 7.932535 7.349131 6.310276 8.009598 11.864310 41 42 43 44 45 41 H 0.000000 42 H 6.041412 0.000000 43 H 10.463958 7.607189 0.000000 44 H 5.538945 4.166622 9.360803 0.000000 45 H 11.637308 9.365342 2.295160 10.335184 0.000000 46 H 8.426293 7.828708 4.766035 7.323630 4.294959 47 H 13.175702 11.237888 4.714512 11.497746 2.454781 48 H 10.460236 10.015697 6.315950 8.905261 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966053310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544894775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3233 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2382 722. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000003328 -0.000002451 2 9 0.000000375 -0.000002288 -0.000000323 3 9 -0.000000362 0.000002033 0.000000471 4 8 -0.000000432 0.000001738 0.000000613 5 7 0.000000070 -0.000000813 0.000003330 6 7 0.000000065 -0.000000556 -0.000001429 7 7 0.000000110 0.000000401 0.000003779 8 7 0.000000384 -0.000000989 0.000005676 9 7 -0.000000458 0.000001957 -0.000000544 10 6 0.000000096 -0.000000048 0.000000258 11 6 0.000000033 -0.000000242 -0.000001793 12 6 0.000000295 -0.000001385 0.000001396 13 6 -0.000000150 0.000000740 0.000000010 14 6 -0.000000287 0.000001047 -0.000003228 15 6 0.000000259 -0.000001403 -0.000001767 16 6 0.000000181 -0.000000592 0.000000129 17 6 -0.000000396 0.000002487 0.000000642 18 6 0.000000131 -0.000001388 -0.000001799 19 6 -0.000000082 -0.000000136 -0.000000055 20 6 -0.000000518 0.000002862 0.000000707 21 6 0.000000382 -0.000001471 0.000004235 22 6 0.000000638 -0.000003387 -0.000002157 23 6 -0.000000181 0.000001630 0.000000409 24 6 0.000000208 -0.000000878 -0.000001548 25 6 -0.000000077 0.000000674 0.000006052 26 6 0.000000365 -0.000001711 -0.000002153 27 6 -0.000000147 0.000000999 -0.000001017 28 6 -0.000000047 -0.000001109 -0.000001880 29 6 -0.000000164 0.000001522 -0.000000369 30 6 -0.000000057 0.000000723 -0.000001181 31 6 -0.000000312 0.000001273 -0.000000743 32 1 0.000000248 -0.000001409 -0.000002151 33 1 0.000000280 -0.000001452 0.000001628 34 1 0.000000441 -0.000002576 0.000001106 35 1 -0.000000461 0.000002182 -0.000002672 36 1 -0.000000405 0.000001740 -0.000003085 37 1 -0.000000221 0.000000693 -0.000004497 38 1 -0.000000223 0.000001882 0.000001921 39 1 -0.000000554 0.000003387 0.000000798 40 1 0.000000228 -0.000001180 -0.000000166 41 1 -0.000000737 0.000004259 0.000000969 42 1 0.000000538 -0.000002779 0.000003799 43 1 0.000000757 -0.000004362 -0.000002358 44 1 -0.000000145 0.000001609 0.000006642 45 1 0.000000478 -0.000003134 -0.000002579 46 1 -0.000000296 0.000001662 -0.000000449 47 1 0.000000297 -0.000001852 -0.000002155 48 1 -0.000000527 0.000002967 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000073 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 5.64D-11 DEPred=-5.78D-11 R=-9.76D-01 Trust test=-9.76D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-8.17929039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67608103D-03 Quartic linear search produced a step of -0.80772. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.135186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763378 -1.700885 2.596248 2 9 0 -3.549665 -1.000745 1.766273 3 9 0 -6.991797 -0.957072 -1.399272 4 8 0 -0.814827 0.236765 -1.265402 5 7 0 -2.119572 2.019190 0.700762 6 7 0 1.555877 -1.052534 0.249817 7 7 0 -1.849184 2.725824 -0.421488 8 7 0 -3.659153 3.572181 0.623355 9 7 0 8.633505 0.989679 -1.670665 10 6 0 -1.514223 -0.222252 -0.134414 11 6 0 -0.878659 -1.580662 0.289009 12 6 0 -1.367550 0.817609 1.004260 13 6 0 -2.998776 -0.433042 -0.467702 14 6 0 -0.818999 -2.561792 -0.886270 15 6 0 0.489605 -1.408126 0.897895 16 6 0 -3.943027 -0.806593 0.487185 17 6 0 -3.470924 -0.247090 -1.766972 18 6 0 2.659170 -0.984096 1.074751 19 6 0 -5.286093 -0.988989 0.207905 20 6 0 -4.810057 -0.419448 -2.100326 21 6 0 -3.204222 2.529798 1.300478 22 6 0 2.417772 -1.300077 2.383190 23 6 0 -5.695333 -0.787497 -1.100842 24 6 0 3.954251 -0.573952 0.498322 25 6 0 -2.799534 3.644628 -0.422033 26 6 0 5.152423 -0.726676 1.207251 27 6 0 3.990773 -0.017003 -0.785923 28 6 0 6.357907 -0.324144 0.655489 29 6 0 5.190848 0.387029 -1.349278 30 6 0 6.380030 0.235816 -0.627366 31 6 0 7.626268 0.652446 -1.204456 32 1 0 -1.530054 -1.997433 1.061941 33 1 0 -0.313452 1.081787 1.108043 34 1 0 -1.735763 0.429443 1.952760 35 1 0 -0.160503 -2.178919 -1.666706 36 1 0 -1.815202 -2.714688 -1.308044 37 1 0 -0.436372 -3.526951 -0.546326 38 1 0 -1.012991 1.183511 -1.365907 39 1 0 -2.758188 0.034116 -2.532325 40 1 0 -5.982962 -1.275842 0.984929 41 1 0 -5.163940 -0.272661 -3.113420 42 1 0 -3.613639 2.120715 2.212689 43 1 0 3.102702 -1.306876 3.218044 44 1 0 -2.867078 4.390566 -1.200691 45 1 0 5.152886 -1.174255 2.194814 46 1 0 3.064529 0.097295 -1.336276 47 1 0 7.280873 -0.447190 1.210436 48 1 0 5.210541 0.819908 -2.342970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447628 0.000000 3 F 8.755580 4.676628 0.000000 4 O 4.599735 4.266360 6.292705 0.000000 5 N 5.073779 3.507205 6.083326 2.957229 0.000000 6 N 2.560109 5.326245 8.705822 3.094902 4.811213 7 N 5.960535 4.643841 6.400489 2.824447 1.353472 8 N 7.159352 4.714860 5.975924 4.773112 2.188169 9 N 9.347972 12.814209 15.748446 9.486943 11.059486 10 C 3.851018 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106909 6.372567 2.392344 3.829927 12 C 3.663071 2.940867 6.368565 2.407125 1.449637 13 C 5.014880 2.369897 4.133600 2.419629 2.855127 14 C 3.920843 4.114534 6.398573 2.824125 5.019518 15 C 1.745011 4.151595 7.839120 3.014476 4.311980 16 C 5.234325 1.352218 3.588365 3.734407 3.369815 17 C 6.251441 3.613587 3.610516 2.746004 3.612740 18 C 2.534319 6.247249 9.963066 4.362966 5.656499 19 C 6.542712 2.333202 2.343813 4.864703 4.395328 20 C 7.400207 4.108172 2.353828 4.133954 4.586039 21 C 5.943026 3.577853 5.813143 4.189386 1.340465 22 C 1.715536 6.006704 10.147151 5.111145 5.868185 23 C 7.497847 3.587439 1.341132 4.989543 4.889717 24 C 3.981576 7.622244 11.115917 5.148989 6.607321 25 C 7.097808 5.189497 6.301247 4.032848 2.089274 26 C 4.705541 8.724331 12.422927 6.530720 7.789623 27 C 4.968966 8.021200 11.039781 4.836123 6.610040 28 C 6.079533 9.992578 13.521733 7.446647 8.795506 29 C 6.287214 9.382385 12.256670 6.008140 7.765878 30 C 6.759385 10.288704 13.447103 7.223092 8.785647 31 C 8.190408 11.681598 14.707696 8.451543 10.023933 32 H 2.775224 2.359724 6.080341 3.304500 4.075689 33 H 3.334304 3.904265 7.419155 2.568790 2.075252 34 H 3.346354 2.317425 6.386269 3.352882 2.059637 35 H 4.388035 4.965869 6.944855 2.534702 5.202593 36 H 4.787522 3.923950 5.467602 3.116672 5.151460 37 H 3.827491 4.628436 7.092629 3.850436 5.928581 38 H 5.212859 4.584347 6.350538 0.972470 2.488775 39 H 6.458631 4.491694 4.493297 2.328693 3.847233 40 H 6.949109 2.570430 2.608405 5.836232 5.085644 41 H 8.353037 5.191087 2.597650 4.752838 5.391543 42 H 5.823231 3.153870 5.825031 4.845589 2.128019 43 H 2.452410 6.815816 11.105894 6.150703 6.683680 44 H 8.043801 6.191530 6.756477 4.633572 3.130130 45 H 4.439175 8.714823 12.667200 7.041141 8.082013 46 H 4.898316 7.387764 10.111644 3.882509 5.892207 47 H 6.780116 10.858910 14.518253 8.493405 9.731967 48 H 7.108273 9.845907 12.367105 6.148680 8.027026 6 7 8 9 10 6 N 0.000000 7 N 5.130408 0.000000 8 N 6.980262 2.254773 0.000000 9 N 7.612601 10.698664 12.768762 0.000000 10 C 3.203516 2.980900 4.424100 10.334661 0.000000 11 C 2.491470 4.471303 5.864702 10.046305 1.558367 12 C 3.551485 2.430230 3.603360 10.354029 1.549000 13 C 4.652254 3.361865 4.203370 11.780544 1.536038 14 C 3.034566 5.407051 6.926115 10.128082 2.553835 15 C 1.297454 4.929529 6.487760 8.869615 2.547015 16 C 5.509517 4.205691 4.390079 12.886119 2.574282 17 C 5.475847 3.643980 4.509537 12.167829 2.548439 18 C 1.379295 6.027230 7.802860 6.864821 4.411314 19 C 6.842394 5.099835 4.860433 14.184476 3.864204 20 C 6.815357 4.634436 4.967506 13.524038 3.842684 21 C 6.049425 2.199937 1.323639 12.301685 3.533948 22 C 2.314179 6.502386 7.985295 7.766084 4.791724 23 C 7.380690 5.253362 5.111328 14.449867 4.328415 24 C 2.458250 6.739023 8.670062 5.389328 5.516181 25 C 6.440832 1.321879 1.355371 11.803483 4.085035 26 C 3.736041 7.974650 9.821659 4.831791 6.818994 27 C 2.841442 6.462276 8.566777 4.832302 5.547212 28 C 4.873870 8.821482 10.748204 3.509340 7.912317 29 C 4.224033 7.476149 9.610358 3.509752 6.841425 30 C 5.069689 8.600145 10.652738 2.595174 7.922882 31 C 6.470819 9.731193 11.799426 1.160001 9.244385 32 H 3.327966 4.961004 5.978798 10.940197 2.140744 33 H 2.964165 2.720441 4.198893 9.368978 2.164733 34 H 3.991387 3.305039 3.917084 10.998400 2.197745 35 H 2.808517 5.334671 7.110561 9.347439 2.830022 36 H 4.068644 5.512378 6.830459 11.091858 2.771324 37 H 3.275003 6.411616 7.883663 10.194447 3.500353 38 H 3.769555 1.992455 4.082289 9.653255 1.934936 39 H 5.247121 3.539380 4.825760 11.464127 2.713513 40 H 7.577886 5.922792 5.388335 15.027504 4.725740 41 H 7.554833 5.217759 5.568723 13.929986 4.711417 42 H 6.375443 3.227746 2.152861 12.897759 3.925039 43 H 3.356744 7.350513 8.732714 7.730680 5.807872 44 H 7.161972 2.101102 2.150413 12.002097 4.923947 45 H 4.091003 8.431171 10.131642 5.633759 7.126146 46 H 2.472615 5.647174 7.818112 5.649925 4.744634 47 H 5.836506 9.802507 11.669798 3.492126 8.900164 48 H 4.856455 7.560710 9.749132 3.492491 7.154458 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910929 3.075420 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166829 3.088443 1.393901 3.837532 4.492077 17 C 3.567255 3.638336 1.394849 3.628524 4.912770 18 C 3.672808 4.411982 5.890261 4.293295 2.217677 19 C 4.447711 4.387819 2.448947 4.860644 5.831848 20 C 4.744811 4.797877 2.438521 4.689576 6.168730 21 C 4.829823 2.528380 3.456457 6.032864 5.414212 22 C 3.915454 4.551341 6.182098 4.770533 2.436310 23 C 5.075544 5.073217 2.792477 5.193535 6.529441 24 C 4.941083 5.523946 7.021228 5.352805 3.585983 25 C 5.612396 3.475188 4.082790 6.531285 6.171789 26 C 6.160066 6.703437 8.326688 6.588502 4.722494 27 C 5.226076 5.710775 7.009147 5.442419 4.126577 28 C 7.353981 7.817156 9.424486 7.674117 5.972499 29 C 6.587466 6.981198 8.277659 6.710304 5.511266 30 C 7.538429 7.938872 9.403982 7.727850 6.302862 31 C 8.919136 9.262530 10.705729 9.041852 7.719960 32 H 1.093361 2.820318 2.635198 2.149332 2.110265 33 H 2.842343 1.091642 3.462463 4.184320 2.624640 34 H 2.746492 1.088993 2.863166 4.224694 3.072730 35 H 2.167598 4.191682 3.541396 1.090545 2.755711 36 H 2.171107 4.245499 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018005 1.092473 2.726284 38 H 3.224506 2.424312 2.713550 3.780870 3.754887 39 H 3.755005 3.880099 2.130443 3.634376 4.939092 40 H 5.160536 5.068032 3.424298 5.641062 6.474504 41 H 5.625924 5.705835 3.422496 5.392480 7.024422 42 H 4.988070 2.864140 3.752896 6.272115 5.569382 43 H 4.950297 5.421939 7.181667 5.813772 3.495943 44 H 6.467502 4.458298 4.880760 7.254570 7.021127 45 H 6.338517 6.921056 8.607438 6.861614 4.845914 46 H 4.583211 5.063623 6.148117 4.728111 3.726667 47 H 8.289255 8.742851 10.415735 8.629927 6.866032 48 H 7.054673 7.380735 8.513484 7.064929 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796809 0.000000 19 C 1.383869 2.783054 7.992412 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512661 4.146262 6.839428 4.231993 4.779354 22 C 6.655684 7.280753 1.367527 8.011129 8.550961 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900712 7.769917 1.475711 9.254218 9.142753 25 C 4.684829 4.171941 7.311833 5.296245 4.834830 26 C 9.124259 9.134446 2.510006 10.489524 10.501688 27 C 8.073997 7.529430 2.484058 9.380442 8.907537 28 C 10.313599 10.123249 3.780473 11.671551 11.503349 29 C 9.392817 8.694991 3.763681 10.681037 10.061440 30 C 10.435246 9.928403 4.269682 11.759943 11.305620 31 C 11.782997 11.147791 5.704832 13.092675 12.514540 32 H 2.751523 3.851418 4.310060 3.981729 4.821658 33 H 4.138268 4.472276 3.620147 5.461275 5.724229 34 H 2.923647 4.159914 4.699408 4.202536 5.157461 35 H 4.563990 3.834175 4.110200 5.585854 4.990202 36 H 3.375101 3.006836 5.356554 4.162117 3.855514 37 H 4.556876 4.632059 4.321618 5.525388 5.585751 38 H 3.997445 2.872091 4.913258 5.045398 4.186473 39 H 3.350832 1.082975 6.587528 3.865994 2.145346 40 H 2.151576 3.865440 8.647522 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413941 4.632987 7.091043 4.060360 5.146449 43 H 7.572990 8.317817 2.212377 8.918177 9.575194 44 H 5.569296 4.710962 8.037665 6.064272 5.265050 45 H 9.262117 9.535485 2.740314 10.628002 10.875578 46 H 7.297113 6.558677 2.673345 8.561390 7.928424 47 H 11.252919 11.158231 4.654763 12.618528 12.536048 48 H 9.718184 8.765734 4.630847 10.952553 10.099865 21 22 23 24 25 21 C 0.000000 22 C 6.888181 0.000000 23 C 4.793372 8.844417 0.000000 24 C 7.843498 2.537864 9.783527 0.000000 25 C 2.091330 7.716195 5.337618 8.016051 0.000000 26 C 8.969216 3.031491 11.090753 1.400543 9.219354 27 C 7.912472 3.763494 9.721805 1.400290 7.723226 28 C 9.999766 4.411583 12.189340 2.421708 10.038473 29 C 9.060346 4.946473 10.952177 2.422041 8.678591 30 C 10.041755 5.207869 12.127892 2.794155 9.794210 31 C 11.273804 6.619062 13.399598 4.229327 10.874864 32 H 4.832759 4.221059 4.846765 5.693994 5.970478 33 H 3.238876 3.841727 6.110486 4.618065 3.884571 34 H 2.644491 4.519775 5.146224 5.958058 4.136262 35 H 6.343534 4.880730 5.735033 4.918788 6.513631 36 H 6.019833 5.791754 4.337328 6.413447 6.495754 37 H 6.910564 4.656949 5.955567 5.393428 7.551922 38 H 3.704536 5.656331 5.087185 5.589054 3.184294 39 H 4.595406 7.261744 3.369127 7.389953 4.182205 40 H 4.722697 8.516341 2.161401 9.973848 6.027005 41 H 5.583615 9.420757 2.144272 9.812077 5.308401 42 H 1.080324 6.936051 4.875514 8.214209 3.150689 43 H 7.627216 1.079887 9.814681 2.942652 8.520795 44 H 3.135597 8.553202 5.900960 8.606022 1.080414 45 H 9.184830 2.744479 11.344373 2.162215 9.659736 46 H 7.222658 4.025590 8.807580 2.146609 6.914235 47 H 10.899899 5.074694 13.184830 3.404348 11.001024 48 H 9.327738 5.884768 11.093455 3.405004 8.708062 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803781 6.149491 8.073725 7.527959 8.391102 33 H 5.758140 4.829162 6.832897 6.067820 6.966349 34 H 7.024209 6.363404 8.231544 7.673539 8.518254 35 H 6.212554 4.762641 7.163970 5.943216 7.049096 36 H 7.669857 6.423353 8.738987 7.662055 8.736740 37 H 6.492396 5.654799 7.606876 6.901419 7.786419 38 H 6.948546 5.178346 7.790328 6.254781 7.490016 39 H 8.782994 6.971442 9.664042 8.044335 9.336840 40 H 11.151135 10.207644 12.381895 11.535498 12.558989 41 H 11.193823 9.449411 12.122718 10.524686 11.819571 42 H 9.271590 8.449176 10.384312 9.654650 10.558985 43 H 2.929382 4.299325 4.257794 5.300009 5.282798 44 H 9.813091 8.162648 10.524935 8.998920 10.153801 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280769 3.311169 0.000000 34 H 9.882579 2.593377 1.778220 0.000000 35 H 8.298440 3.058451 4.284254 4.731335 0.000000 36 H 10.024454 2.492507 4.744044 4.530421 1.775871 37 H 9.105309 2.474286 4.898216 4.856635 1.774414 38 H 8.657072 4.034873 2.572962 3.479162 3.481831 39 H 10.487253 4.307464 4.508506 4.617101 3.520623 40 H 13.918435 4.511653 6.141410 4.677969 6.461250 41 H 12.964928 5.797724 6.571340 6.157233 5.546276 42 H 11.839264 4.756541 3.631920 2.540547 6.742455 43 H 6.622695 5.156363 4.672037 5.294006 5.938834 44 H 11.139294 6.907508 4.774859 5.187930 7.120453 45 H 4.583611 6.828083 6.012624 7.077000 6.644757 46 H 4.597285 5.590127 4.284236 5.828455 3.961208 47 H 2.675855 8.947499 7.747389 9.089514 8.164001 48 H 2.675816 8.060178 6.518633 8.176608 6.188572 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980307 4.815875 0.000000 39 H 3.153412 4.692144 2.393188 0.000000 40 H 4.969731 6.178746 6.022911 4.948357 0.000000 41 H 4.520721 6.287311 4.733351 2.493878 4.298097 42 H 6.245883 7.042962 4.521954 5.253651 4.319455 43 H 6.830314 5.623545 6.644815 8.319557 9.356125 44 H 7.183495 8.308045 3.708118 4.556728 6.825969 45 H 7.949667 6.654986 7.500389 9.294681 11.201842 46 H 5.632035 5.100538 4.219824 5.944624 9.440900 47 H 9.706847 8.492762 8.836567 10.724862 13.291608 48 H 7.932561 7.349201 6.310247 8.009617 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041450 0.000000 43 H 10.463957 7.607125 0.000000 44 H 5.538934 4.166622 9.360788 0.000000 45 H 11.637316 9.365314 2.295178 10.335207 0.000000 46 H 8.426316 7.828620 4.766024 7.323559 4.294959 47 H 13.175718 11.237839 4.714516 11.497753 2.454782 48 H 10.460266 10.015602 6.315938 8.905186 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976043148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554884781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 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. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2383 722. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000003428 -0.000002291 2 9 0.000000399 -0.000002265 -0.000000292 3 9 -0.000000319 0.000002009 0.000000473 4 8 -0.000000260 0.000001609 0.000000706 5 7 0.000000545 -0.000000742 0.000003410 6 7 0.000000076 -0.000000414 -0.000001751 7 7 -0.000000056 0.000000732 0.000004306 8 7 0.000000291 -0.000000753 0.000005643 9 7 -0.000000262 0.000001976 -0.000000612 10 6 -0.000000013 0.000000203 0.000000167 11 6 0.000000029 -0.000000443 -0.000001865 12 6 0.000000163 -0.000001482 0.000001519 13 6 -0.000000029 0.000000675 0.000000309 14 6 -0.000000316 0.000001226 -0.000003088 15 6 -0.000000009 -0.000001091 -0.000001778 16 6 0.000000083 -0.000000622 -0.000000084 17 6 -0.000000477 0.000002435 0.000000496 18 6 0.000000414 -0.000001421 -0.000001609 19 6 -0.000000048 -0.000000168 -0.000000030 20 6 -0.000000506 0.000002894 0.000000688 21 6 0.000000118 -0.000001757 0.000004082 22 6 0.000000525 -0.000003499 -0.000002373 23 6 -0.000000253 0.000001603 0.000000434 24 6 0.000000025 -0.000000829 -0.000001593 25 6 0.000000043 0.000000588 0.000005555 26 6 0.000000187 -0.000001634 -0.000002005 27 6 -0.000000107 0.000000674 -0.000000837 28 6 0.000000215 -0.000001009 -0.000002048 29 6 -0.000000145 0.000001629 -0.000000528 30 6 0.000000006 0.000000648 -0.000001039 31 6 -0.000000637 0.000001206 -0.000000640 32 1 0.000000231 -0.000001409 -0.000002124 33 1 0.000000303 -0.000001509 0.000001547 34 1 0.000000510 -0.000002552 0.000001169 35 1 -0.000000472 0.000002203 -0.000002796 36 1 -0.000000381 0.000001702 -0.000003062 37 1 -0.000000164 0.000000712 -0.000004481 38 1 -0.000000269 0.000001800 0.000001964 39 1 -0.000000596 0.000003406 0.000000782 40 1 0.000000219 -0.000001163 -0.000000175 41 1 -0.000000694 0.000004244 0.000000967 42 1 0.000000586 -0.000002913 0.000003809 43 1 0.000000709 -0.000004418 -0.000002351 44 1 -0.000000168 0.000001650 0.000006646 45 1 0.000000487 -0.000003073 -0.000002596 46 1 -0.000000315 0.000001686 -0.000000491 47 1 0.000000250 -0.000001839 -0.000002146 48 1 -0.000000532 0.000002923 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000061 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -5.68D-11 DEPred=-2.14D-12 R= 2.66D+01 Trust test= 2.66D+01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.06820458D-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= 2.67608142D-03 Quartic linear search produced a step of -0.16618. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 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0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 -0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 -0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 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-0.00227 D99 -0.00230 0.00000 -0.00000 0.00000 0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 0.00000 -0.00000 0.02399 D103 0.00931 -0.00000 -0.00000 0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 0.00000 -0.00000 -3.11922 D105 3.13285 0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.219985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763379 -1.700864 2.596253 2 9 0 -3.549671 -1.000755 1.766270 3 9 0 -6.991792 -0.957084 -1.399286 4 8 0 -0.814826 0.236777 -1.265392 5 7 0 -2.119583 2.019192 0.700773 6 7 0 1.555881 -1.052531 0.249817 7 7 0 -1.849189 2.725834 -0.421471 8 7 0 -3.659172 3.572176 0.623359 9 7 0 8.633512 0.989652 -1.670677 10 6 0 -1.514225 -0.222246 -0.134407 11 6 0 -0.878657 -1.580655 0.289012 12 6 0 -1.367559 0.817612 1.004271 13 6 0 -2.998776 -0.433041 -0.467702 14 6 0 -0.818993 -2.561782 -0.886270 15 6 0 0.489607 -1.408117 0.897898 16 6 0 -3.943029 -0.806599 0.487181 17 6 0 -3.470920 -0.247086 -1.766972 18 6 0 2.659173 -0.984090 1.074751 19 6 0 -5.286093 -0.988999 0.207896 20 6 0 -4.810052 -0.419448 -2.100331 21 6 0 -3.204242 2.529791 1.300481 22 6 0 2.417774 -1.300062 2.383192 23 6 0 -5.695330 -0.787503 -1.100852 24 6 0 3.954255 -0.573953 0.498319 25 6 0 -2.799544 3.644632 -0.422021 26 6 0 5.152426 -0.726669 1.207251 27 6 0 3.990779 -0.017018 -0.785932 28 6 0 6.357911 -0.324145 0.655487 29 6 0 5.190856 0.387008 -1.349289 30 6 0 6.380036 0.235801 -0.627373 31 6 0 7.626274 0.652425 -1.204466 32 1 0 -1.530050 -1.997431 1.061943 33 1 0 -0.313463 1.081793 1.108059 34 1 0 -1.735776 0.429442 1.952768 35 1 0 -0.160492 -2.178908 -1.666702 36 1 0 -1.815195 -2.714672 -1.308051 37 1 0 -0.436372 -3.526943 -0.546328 38 1 0 -1.012994 1.183523 -1.365894 39 1 0 -2.758183 0.034125 -2.532322 40 1 0 -5.982964 -1.275858 0.984917 41 1 0 -5.163931 -0.272658 -3.113426 42 1 0 -3.613664 2.120701 2.212686 43 1 0 3.102704 -1.306858 3.218046 44 1 0 -2.867085 4.390574 -1.200675 45 1 0 5.152887 -1.174237 2.194820 46 1 0 3.064536 0.097276 -1.336287 47 1 0 7.280876 -0.447185 1.210436 48 1 0 5.210550 0.819877 -2.342986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447631 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599727 4.266360 6.292705 0.000000 5 N 5.073770 3.507209 6.083328 2.957228 0.000000 6 N 2.560109 5.326252 8.705823 3.094903 4.811225 7 N 5.960523 4.643846 6.400497 2.824448 1.353472 8 N 7.159345 4.714862 5.975922 4.773108 2.188169 9 N 9.347972 12.814222 15.748447 9.486948 11.059512 10 C 3.851013 2.891659 5.669537 1.406764 2.467393 11 C 2.834448 3.106910 6.372567 2.392343 3.829928 12 C 3.663062 2.940869 6.368565 2.407125 1.449637 13 C 5.014878 2.369897 4.133600 2.419629 2.855129 14 C 3.920848 4.114532 6.398569 2.824125 5.019518 15 C 1.745011 4.151600 7.839121 3.014473 4.311981 16 C 5.234326 1.352219 3.588364 3.734407 3.369818 17 C 6.251439 3.613587 3.610516 2.746004 3.612740 18 C 2.534319 6.247257 9.963068 4.362965 5.656508 19 C 6.542715 2.333202 2.343813 4.864703 4.395331 20 C 7.400207 4.108172 2.353828 4.133954 4.586041 21 C 5.943020 3.577853 5.813138 4.189382 1.340465 22 C 1.715535 6.006711 10.147153 5.111140 5.868185 23 C 7.497849 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622254 11.115918 5.148990 6.607337 25 C 7.097797 5.189501 6.301253 4.032847 2.089274 26 C 4.705541 8.724340 12.422929 6.530720 7.789634 27 C 4.968966 8.021213 11.039782 4.836129 6.610066 28 C 6.079533 9.992588 13.521734 7.446649 8.795521 29 C 6.287214 9.382398 12.256671 6.008147 7.765906 30 C 6.759385 10.288716 13.447104 7.223096 8.785670 31 C 8.190407 11.681611 14.707696 8.451548 10.023958 32 H 2.775226 2.359726 6.080345 3.304499 4.075691 33 H 3.334290 3.904265 7.419156 2.568791 2.075252 34 H 3.346350 2.317425 6.386268 3.352882 2.059637 35 H 4.388034 4.965871 6.944856 2.534707 5.202598 36 H 4.787529 3.923948 5.467595 3.116666 5.151456 37 H 3.827503 4.628430 7.092619 3.850438 5.928581 38 H 5.212849 4.584348 6.350539 0.972470 2.488774 39 H 6.458627 4.491695 4.493296 2.328693 3.847233 40 H 6.949114 2.570430 2.608404 5.836232 5.085647 41 H 8.353036 5.191088 2.597650 4.752838 5.391544 42 H 5.823229 3.153866 5.825020 4.845585 2.128019 43 H 2.452409 6.815823 11.105897 6.150697 6.683679 44 H 8.043790 6.191535 6.756486 4.633571 3.130130 45 H 4.439174 8.714831 12.667201 7.041139 8.082017 46 H 4.898317 7.387778 10.111646 3.882517 5.892238 47 H 6.780116 10.858920 14.518254 8.493405 9.731979 48 H 7.108274 9.845921 12.367106 6.148689 8.027060 6 7 8 9 10 6 N 0.000000 7 N 5.130416 0.000000 8 N 6.980274 2.254773 0.000000 9 N 7.612600 10.698686 12.768795 0.000000 10 C 3.203521 2.980902 4.424098 10.334669 0.000000 11 C 2.491470 4.471304 5.864701 10.046304 1.558367 12 C 3.551498 2.430230 3.603360 10.354051 1.549000 13 C 4.652257 3.361871 4.203367 11.780549 1.536038 14 C 3.034560 5.407052 6.926112 10.128071 2.553835 15 C 1.297455 4.929528 6.487762 8.869614 2.547015 16 C 5.509522 4.205698 4.390078 12.886127 2.574283 17 C 5.475847 3.643986 4.509532 12.167830 2.548439 18 C 1.379295 6.027234 7.802871 6.864821 4.411317 19 C 6.842397 5.099843 4.860432 14.184482 3.864205 20 C 6.815356 4.634444 4.967501 13.524037 3.842684 21 C 6.049438 2.199937 1.323639 12.301717 3.533946 22 C 2.314179 6.502381 7.985298 7.766083 4.791723 23 C 7.380691 5.253370 5.111325 14.449869 4.328415 24 C 2.458250 6.739034 8.670080 5.389328 5.516186 25 C 6.440841 1.321879 1.355371 11.803509 4.085035 26 C 3.736042 7.974656 9.821673 4.831790 6.818997 27 C 2.841442 6.462298 8.566806 4.832301 5.547222 28 C 4.873871 8.821491 10.748223 3.509339 7.912322 29 C 4.224033 7.476174 9.610391 3.509752 6.841434 30 C 5.069689 8.600164 10.652766 2.595174 7.922890 31 C 6.470819 9.731214 11.799457 1.160002 9.244393 32 H 3.327965 4.961007 5.978798 10.940196 2.140744 33 H 2.964180 2.720439 4.198894 9.369004 2.164733 34 H 3.991402 3.305040 3.917085 10.998424 2.197745 35 H 2.808505 5.334678 7.110563 9.347422 2.830026 36 H 4.068638 5.512375 6.830450 11.091844 2.771319 37 H 3.275001 6.411619 7.883660 10.194439 3.500353 38 H 3.769558 1.992456 4.082285 9.653267 1.934935 39 H 5.247119 3.539386 4.825754 11.464126 2.713513 40 H 7.577891 5.922800 5.388336 15.027512 4.725740 41 H 7.554831 5.217767 5.568717 13.929982 4.711417 42 H 6.375457 3.227746 2.152861 12.897795 3.925035 43 H 3.356744 7.350506 8.732716 7.730680 5.807870 44 H 7.161979 2.101102 2.150413 12.002121 4.923948 45 H 4.091003 8.431169 10.131649 5.633759 7.126147 46 H 2.472615 5.647203 7.818145 5.649925 4.744645 47 H 5.836507 9.802513 11.669815 3.492126 8.900169 48 H 4.856454 7.560742 9.749171 3.492491 7.154470 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837530 4.492079 17 C 3.567254 3.638337 1.394849 3.628522 4.912769 18 C 3.672808 4.411992 5.890264 4.293292 2.217677 19 C 4.447711 4.387820 2.448947 4.860641 5.831851 20 C 4.744811 4.797877 2.438521 4.689572 6.168730 21 C 4.829823 2.528380 3.456452 6.032861 5.414214 22 C 3.915454 4.551342 6.182098 4.770533 2.436309 23 C 5.075545 5.073218 2.792477 5.193532 6.529442 24 C 4.941083 5.523961 7.021232 5.352798 3.585983 25 C 5.612397 3.475188 4.082793 6.531285 6.171788 26 C 6.160066 6.703448 8.326691 6.588499 4.722494 27 C 5.226076 5.710799 7.009153 5.442407 4.126577 28 C 7.353981 7.817170 9.424490 7.674112 5.972499 29 C 6.587466 6.981222 8.277665 6.710292 5.511266 30 C 7.538428 7.938892 9.403987 7.727841 6.302862 31 C 8.919135 9.262551 10.705735 9.041842 7.719960 32 H 1.093361 2.820318 2.635200 2.149332 2.110265 33 H 2.842343 1.091642 3.462463 4.184321 2.624641 34 H 2.746494 1.088993 2.863166 4.224695 3.072736 35 H 2.167598 4.191686 3.541400 1.090545 2.755706 36 H 2.171107 4.245496 2.704236 1.092562 3.447522 37 H 2.163665 4.706019 4.018000 1.092473 2.726289 38 H 3.224506 2.424312 2.713551 3.780870 3.754884 39 H 3.755004 3.880099 2.130443 3.634374 4.939090 40 H 5.160537 5.068032 3.424298 5.641059 6.474508 41 H 5.625924 5.705835 3.422496 5.392476 7.024420 42 H 4.988069 2.864140 3.752888 6.272110 5.569386 43 H 4.950297 5.421939 7.181668 5.813773 3.495943 44 H 6.467503 4.458298 4.880764 7.254570 7.021126 45 H 6.338518 6.921062 8.607439 6.861614 4.845915 46 H 4.583210 5.063651 6.148124 4.728097 3.726667 47 H 8.289255 8.742863 10.415738 8.629923 6.866032 48 H 7.054673 7.380763 8.513491 7.064915 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796809 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512658 4.146255 6.839441 4.231989 4.779347 22 C 6.655688 7.280752 1.367527 8.011133 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769917 1.475711 9.254223 9.142753 25 C 4.684834 4.171944 7.311839 5.296250 4.834834 26 C 9.124264 9.134446 2.510006 10.489529 10.501688 27 C 8.074005 7.529431 2.484058 9.380448 8.907537 28 C 10.313606 10.123249 3.780473 11.671556 11.503348 29 C 9.392825 8.694992 3.763681 10.681043 10.061440 30 C 10.435253 9.928404 4.269682 11.759949 11.305619 31 C 11.783005 11.147792 5.704832 13.092680 12.514539 32 H 2.751526 3.851420 4.310060 3.981732 4.821661 33 H 4.138268 4.472277 3.620159 5.461275 5.724230 34 H 2.923646 4.159913 4.699422 4.202536 5.157460 35 H 4.563993 3.834179 4.110190 5.585856 4.990205 36 H 3.375096 3.006828 5.356550 4.162112 3.855506 37 H 4.556869 4.632053 4.321620 5.525379 5.585743 38 H 3.997446 2.872091 4.913258 5.045398 4.186474 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413933 4.632977 7.091059 4.060350 5.146438 43 H 7.572994 8.317816 2.212377 8.918182 9.575194 44 H 5.569302 4.710966 8.037668 6.064279 5.265056 45 H 9.262121 9.535484 2.740314 10.628006 10.875577 46 H 7.297122 6.558679 2.673345 8.561396 7.928424 47 H 11.252925 11.158231 4.654763 12.618533 12.536048 48 H 9.718193 8.765736 4.630847 10.952559 10.099865 21 22 23 24 25 21 C 0.000000 22 C 6.888186 0.000000 23 C 4.793367 8.844419 0.000000 24 C 7.843518 2.537864 9.783529 0.000000 25 C 2.091330 7.716192 5.337623 8.016064 0.000000 26 C 8.969233 3.031491 11.090755 1.400543 9.219361 27 C 7.912502 3.763495 9.721807 1.400290 7.723250 28 C 9.999787 4.411582 12.189342 2.421708 10.038486 29 C 9.060379 4.946473 10.952179 2.422041 8.678619 30 C 10.041783 5.207869 12.127894 2.794155 9.794232 31 C 11.273835 6.619061 13.399600 4.229327 10.874889 32 H 4.832759 4.221059 4.846768 5.693994 5.970480 33 H 3.238878 3.841725 6.110487 4.618083 3.884571 34 H 2.644492 4.519782 5.146224 5.958076 4.136262 35 H 6.343535 4.880724 5.735035 4.918774 6.513635 36 H 6.019824 5.791755 4.337322 6.413439 6.495748 37 H 6.910560 4.656956 5.955558 5.393426 7.551922 38 H 3.704533 5.656324 5.087186 5.589058 3.184292 39 H 4.595399 7.261740 3.369127 7.389951 4.182206 40 H 4.722695 8.516347 2.161401 9.973855 6.027011 41 H 5.583608 9.420755 2.144272 9.812075 5.308405 42 H 1.080324 6.936061 4.875503 8.214233 3.150689 43 H 7.627221 1.079887 9.814684 2.942652 8.520790 44 H 3.135597 8.553197 5.900968 8.606032 1.080414 45 H 9.184840 2.744478 11.344375 2.162215 9.659737 46 H 7.222691 4.025591 8.807583 2.146609 6.914265 47 H 10.899918 5.074694 13.184832 3.404348 11.001034 48 H 9.327775 5.884768 11.093457 3.405004 8.708097 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803781 6.149490 8.073725 7.527958 8.391101 33 H 5.758152 4.829191 6.832914 6.067850 6.966374 34 H 7.024224 6.363429 8.231561 7.673565 8.518277 35 H 6.212543 4.762622 7.163957 5.943197 7.049080 36 H 7.669853 6.423339 8.738980 7.662040 8.736729 37 H 6.492398 5.654790 7.606876 6.901409 7.786414 38 H 6.948547 5.178358 7.790333 6.254795 7.490025 39 H 8.782992 6.971440 9.664039 8.044334 9.336838 40 H 11.151142 10.207651 12.381902 11.535506 12.558996 41 H 11.193820 9.449408 12.122715 10.524683 11.819568 42 H 9.271610 8.449208 10.384337 9.654684 10.559017 43 H 2.929381 4.299325 4.257793 5.300009 5.282798 44 H 9.813096 8.162670 10.524945 8.998946 10.153820 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280795 3.311167 0.000000 34 H 9.882603 2.593377 1.778220 0.000000 35 H 8.298423 3.058451 4.284258 4.731339 0.000000 36 H 10.024441 2.492511 4.744042 4.530419 1.775870 37 H 9.105302 2.474282 4.898219 4.856636 1.774414 38 H 8.657082 4.034873 2.572963 3.479161 3.481836 39 H 10.487252 4.307466 4.508507 4.617101 3.520627 40 H 13.918443 4.511657 6.141411 4.677969 6.461251 41 H 12.964925 5.797727 6.571341 6.157232 5.546279 42 H 11.839299 4.756540 3.631923 2.540547 6.742455 43 H 6.622695 5.156364 4.672033 5.294012 5.938828 44 H 11.139316 6.907511 4.774858 5.187931 7.120458 45 H 4.583611 6.828083 6.012629 7.077009 6.644750 46 H 4.597284 5.590127 4.284272 5.828483 3.961185 47 H 2.675854 8.947499 7.747402 9.089530 8.163991 48 H 2.675816 8.060177 6.518668 8.176637 6.188551 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980301 4.815877 0.000000 39 H 3.153403 4.692141 2.393189 0.000000 40 H 4.969727 6.178736 6.022912 4.948357 0.000000 41 H 4.520713 6.287303 4.733352 2.493877 4.298097 42 H 6.245872 7.042956 4.521950 5.253642 4.319446 43 H 6.830317 5.623553 6.644807 8.319553 9.356132 44 H 7.183490 8.308045 3.708117 4.556730 6.825977 45 H 7.949667 6.654993 7.500387 9.294678 11.201847 46 H 5.632017 5.100525 4.219841 5.944623 9.440908 47 H 9.706842 8.492764 8.836569 10.724859 13.291615 48 H 7.932542 7.349187 6.310265 8.009617 11.864308 41 42 43 44 45 41 H 0.000000 42 H 6.041438 0.000000 43 H 10.463956 7.607136 0.000000 44 H 5.538940 4.166622 9.360780 0.000000 45 H 11.637314 9.365328 2.295175 10.335205 0.000000 46 H 8.426313 7.828654 4.766025 7.323588 4.294959 47 H 13.175716 11.237863 4.714515 11.497760 2.454782 48 H 10.460262 10.015641 6.315939 8.905220 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971159161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550000825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1382 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3339 2794. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003581 -0.000002333 2 9 0.000000417 -0.000002250 -0.000000358 3 9 -0.000000396 0.000002051 0.000000474 4 8 -0.000000276 0.000001730 0.000000685 5 7 0.000000236 -0.000000726 0.000003429 6 7 -0.000000177 -0.000000287 -0.000001560 7 7 -0.000000048 0.000000482 0.000004069 8 7 0.000000445 -0.000000714 0.000005864 9 7 -0.000000485 0.000001929 -0.000000497 10 6 -0.000000045 0.000000118 0.000000221 11 6 -0.000000012 -0.000000364 -0.000001799 12 6 0.000000159 -0.000001576 0.000001443 13 6 -0.000000104 0.000000698 0.000000353 14 6 -0.000000293 0.000001203 -0.000003057 15 6 0.000000354 -0.000001212 -0.000001966 16 6 0.000000187 -0.000000534 -0.000000114 17 6 -0.000000413 0.000002388 0.000000564 18 6 0.000000232 -0.000001515 -0.000001867 19 6 -0.000000080 -0.000000146 -0.000000064 20 6 -0.000000499 0.000002912 0.000000668 21 6 0.000000265 -0.000001719 0.000004206 22 6 0.000000536 -0.000003391 -0.000002159 23 6 -0.000000203 0.000001557 0.000000498 24 6 0.000000131 -0.000000848 -0.000001593 25 6 -0.000000024 0.000000541 0.000005497 26 6 0.000000229 -0.000001722 -0.000002027 27 6 -0.000000180 0.000000772 -0.000000813 28 6 0.000000144 -0.000001132 -0.000001788 29 6 -0.000000393 0.000001683 -0.000000617 30 6 -0.000000250 0.000000574 -0.000000914 31 6 0.000000119 0.000001457 -0.000000994 32 1 0.000000191 -0.000001388 -0.000002160 33 1 0.000000302 -0.000001489 0.000001533 34 1 0.000000514 -0.000002515 0.000001138 35 1 -0.000000521 0.000002209 -0.000002776 36 1 -0.000000380 0.000001670 -0.000003033 37 1 -0.000000126 0.000000721 -0.000004487 38 1 -0.000000228 0.000001832 0.000001908 39 1 -0.000000601 0.000003391 0.000000790 40 1 0.000000216 -0.000001144 -0.000000168 41 1 -0.000000701 0.000004248 0.000000957 42 1 0.000000642 -0.000002832 0.000003798 43 1 0.000000731 -0.000004397 -0.000002302 44 1 -0.000000174 0.000001638 0.000006618 45 1 0.000000498 -0.000003131 -0.000002647 46 1 -0.000000314 0.000001705 -0.000000460 47 1 0.000000298 -0.000001891 -0.000002180 48 1 -0.000000516 0.000002995 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000098 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 1.59D-11 DEPred=-1.22D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.31159293D-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= 2.67608135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90052 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18404 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 -0.00000 0.00000 0.00001 0.00001 3.03747 D9 0.00980 0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02788 0.00000 0.00000 0.00001 0.00001 -1.02787 D11 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0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.648358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763374 -1.700943 2.596233 2 9 0 -3.549656 -1.000703 1.766289 3 9 0 -6.991815 -0.957040 -1.399227 4 8 0 -0.814831 0.236731 -1.265428 5 7 0 -2.119539 2.019186 0.700734 6 7 0 1.555870 -1.052548 0.249812 7 7 0 -1.849166 2.725802 -0.421531 8 7 0 -3.659096 3.572201 0.623343 9 7 0 8.633481 0.989772 -1.670619 10 6 0 -1.514220 -0.222269 -0.134429 11 6 0 -0.878666 -1.580682 0.288999 12 6 0 -1.367524 0.817600 1.004234 13 6 0 -2.998779 -0.433047 -0.467701 14 6 0 -0.819012 -2.561817 -0.886277 15 6 0 0.489599 -1.408154 0.897885 16 6 0 -3.943026 -0.806569 0.487200 17 6 0 -3.470935 -0.247113 -1.766970 18 6 0 2.659163 -0.984122 1.074746 19 6 0 -5.286098 -0.988951 0.207935 20 6 0 -4.810073 -0.419459 -2.100310 21 6 0 -3.204167 2.529818 1.300469 22 6 0 2.417768 -1.300130 2.383180 23 6 0 -5.695346 -0.787477 -1.100812 24 6 0 3.954241 -0.573958 0.498326 25 6 0 -2.799501 3.644620 -0.422066 26 6 0 5.152414 -0.726687 1.207251 27 6 0 3.990759 -0.016979 -0.785907 28 6 0 6.357895 -0.324132 0.655500 29 6 0 5.190831 0.387078 -1.349250 30 6 0 6.380014 0.235859 -0.627341 31 6 0 7.626247 0.652516 -1.204420 32 1 0 -1.530063 -1.997447 1.061932 33 1 0 -0.313423 1.081770 1.108000 34 1 0 -1.735729 0.429447 1.952743 35 1 0 -0.160523 -2.178945 -1.666719 36 1 0 -1.815219 -2.714715 -1.308045 37 1 0 -0.436383 -3.526974 -0.546333 38 1 0 -1.012990 1.183477 -1.365940 39 1 0 -2.758201 0.034070 -2.532334 40 1 0 -5.982964 -1.275780 0.984971 41 1 0 -5.163962 -0.272685 -3.113404 42 1 0 -3.613570 2.120752 2.212694 43 1 0 3.102699 -1.306942 3.218033 44 1 0 -2.867053 4.390550 -1.200731 45 1 0 5.152880 -1.174289 2.194805 46 1 0 3.064514 0.097325 -1.336257 47 1 0 7.280861 -0.447183 1.210444 48 1 0 5.210520 0.819983 -2.342932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755572 4.676628 0.000000 4 O 4.599754 4.266359 6.292704 0.000000 5 N 5.073802 3.507188 6.083324 2.957229 0.000000 6 N 2.560109 5.326236 8.705824 3.094901 4.811186 7 N 5.960565 4.643819 6.400473 2.824444 1.353472 8 N 7.159370 4.714843 5.975937 4.773119 2.188168 9 N 9.347971 12.814179 15.748448 9.486931 11.059406 10 C 3.851029 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106920 6.372568 2.392344 3.829927 12 C 3.663092 2.940859 6.368565 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419628 2.855127 14 C 3.920832 4.114559 6.398587 2.824118 5.019518 15 C 1.745011 4.151593 7.839119 3.014483 4.311975 16 C 5.234322 1.352219 3.588365 3.734406 3.369805 17 C 6.251442 3.613587 3.610516 2.746004 3.612747 18 C 2.534318 6.247235 9.963065 4.362973 5.656478 19 C 6.542706 2.333202 2.343813 4.864702 4.395319 20 C 7.400204 4.108172 2.353828 4.133954 4.586045 21 C 5.943041 3.577839 5.813159 4.189392 1.340465 22 C 1.715535 6.006693 10.147145 5.111162 5.868188 23 C 7.497841 3.587439 1.341132 4.989542 4.889716 24 C 3.981576 7.622225 11.115917 5.148989 6.607282 25 C 7.097834 5.189476 6.301239 4.032851 2.089274 26 C 4.705541 8.724313 12.422926 6.530722 7.789588 27 C 4.968965 8.021176 11.039782 4.836114 6.609978 28 C 6.079533 9.992556 13.521732 7.446645 8.795458 29 C 6.287213 9.382358 12.256672 6.008128 7.765805 30 C 6.759384 10.288678 13.447104 7.223084 8.785582 31 C 8.190407 11.681570 14.707697 8.451532 10.023859 32 H 2.775220 2.359740 6.080336 3.304499 4.075694 33 H 3.334340 3.904260 7.419155 2.568786 2.075252 34 H 3.346365 2.317419 6.386274 3.352882 2.059637 35 H 4.388032 4.965886 6.944865 2.534689 5.202585 36 H 4.787510 3.923982 5.467621 3.116669 5.151468 37 H 3.827469 4.628470 7.092650 3.850428 5.928582 38 H 5.212884 4.584341 6.350533 0.972470 2.488776 39 H 6.458635 4.491694 4.493297 2.328693 3.847246 40 H 6.949101 2.570430 2.608405 5.836230 5.085631 41 H 8.353034 5.191087 2.597651 4.752837 5.391552 42 H 5.823238 3.153862 5.825060 4.845597 2.128019 43 H 2.452410 6.815803 11.105887 6.150722 6.683688 44 H 8.043831 6.191507 6.756462 4.633574 3.130130 45 H 4.439175 8.714809 12.667197 7.041148 8.081993 46 H 4.898315 7.387740 10.111647 3.882495 5.892138 47 H 6.780116 10.858889 14.518252 8.493404 9.731922 48 H 7.108272 9.845877 12.367108 6.148663 8.026940 6 7 8 9 10 6 N 0.000000 7 N 5.130389 0.000000 8 N 6.980236 2.254773 0.000000 9 N 7.612602 10.698594 12.768660 0.000000 10 C 3.203507 2.980895 4.424106 10.334639 0.000000 11 C 2.491471 4.471300 5.864706 10.046307 1.558366 12 C 3.551455 2.430230 3.603361 10.353965 1.548999 13 C 4.652250 3.361855 4.203380 11.780531 1.536038 14 C 3.034577 5.407043 6.926124 10.128110 2.553835 15 C 1.297454 4.929530 6.487756 8.869616 2.547015 16 C 5.509512 4.205673 4.390076 12.886100 2.574282 17 C 5.475847 3.643976 4.509563 12.167829 2.548439 18 C 1.379295 6.027223 7.802836 6.864821 4.411310 19 C 6.842391 5.099815 4.860432 14.184463 3.864204 20 C 6.815358 4.634429 4.967532 13.524042 3.842684 21 C 6.049395 2.199937 1.323639 12.301587 3.533955 22 C 2.314179 6.502403 7.985293 7.766082 4.791729 23 C 7.380690 5.253347 5.111342 14.449865 4.328414 24 C 2.458250 6.738997 8.670015 5.389328 5.516170 25 C 6.440812 1.321879 1.355371 11.803397 4.085036 26 C 3.736041 7.974630 9.821614 4.831791 6.818985 27 C 2.841443 6.462224 8.566708 4.832302 5.547194 28 C 4.873871 8.821448 10.748142 3.509340 7.912304 29 C 4.224034 7.476085 9.610273 3.509752 6.841404 30 C 5.069690 8.600091 10.652658 2.595174 7.922864 31 C 6.470821 9.731130 11.799333 1.160001 9.244365 32 H 3.327966 4.961005 5.978805 10.940199 2.140744 33 H 2.964128 2.720443 4.198889 9.368899 2.164731 34 H 3.991354 3.305039 3.917084 10.998328 2.197745 35 H 2.808534 5.334656 7.110561 9.347475 2.830016 36 H 4.068655 5.512375 6.830480 11.091890 2.771329 37 H 3.275011 6.411610 7.883673 10.194481 3.500353 38 H 3.769549 1.992452 4.082295 9.653225 1.934936 39 H 5.247122 3.539386 4.825793 11.464133 2.713513 40 H 7.577883 5.922769 5.388325 15.027487 4.725739 41 H 7.554836 5.217756 5.568756 13.929999 4.711417 42 H 6.375410 3.227746 2.152861 12.897655 3.925048 43 H 3.356744 7.350537 8.732715 7.730677 5.807878 44 H 7.161957 2.101103 2.150413 12.002015 4.923947 45 H 4.091003 8.431167 10.131613 5.633759 7.126142 46 H 2.472616 5.647111 7.818039 5.649926 4.744612 47 H 5.836507 9.802478 11.669739 3.492126 8.900153 48 H 4.856456 7.560628 9.749030 3.492492 7.154433 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910927 3.075426 0.000000 15 C 1.507534 2.900723 3.870974 2.495323 0.000000 16 C 3.166834 3.088440 1.393900 3.837551 4.492075 17 C 3.567250 3.638341 1.394849 3.628521 4.912769 18 C 3.672808 4.411959 5.890258 4.293302 2.217677 19 C 4.447715 4.387817 2.448947 4.860664 5.831847 20 C 4.744807 4.797880 2.438521 4.689578 6.168729 21 C 4.829828 2.528380 3.456470 6.032874 5.414205 22 C 3.915454 4.551341 6.182097 4.770529 2.436309 23 C 5.075545 5.073217 2.792477 5.193548 6.529439 24 C 4.941083 5.523908 7.021221 5.352818 3.585983 25 C 5.612397 3.475189 4.082789 6.531285 6.171789 26 C 6.160067 6.703404 8.326682 6.588512 4.722494 27 C 5.226077 5.710719 7.009137 5.442441 4.126577 28 C 7.353982 7.817114 9.424478 7.674132 5.972499 29 C 6.587468 6.981135 8.277647 6.710331 5.511266 30 C 7.538430 7.938816 9.403971 7.727872 6.302862 31 C 8.919138 9.262469 10.705717 9.041878 7.719961 32 H 1.093361 2.820325 2.635194 2.149332 2.110264 33 H 2.842343 1.091642 3.462462 4.184314 2.624636 34 H 2.746492 1.088993 2.863170 4.224697 3.072717 35 H 2.167598 4.191673 3.541398 1.090545 2.755716 36 H 2.171108 4.245505 2.704256 1.092563 3.447523 37 H 2.163665 4.706018 4.018014 1.092473 2.726280 38 H 3.224506 2.424312 2.713548 3.780864 3.754894 39 H 3.754996 3.880106 2.130443 3.634362 4.939092 40 H 5.160542 5.068027 3.424298 5.641086 6.474502 41 H 5.625918 5.705839 3.422496 5.392476 7.024420 42 H 4.988077 2.864141 3.752916 6.272131 5.569371 43 H 4.950297 5.421943 7.181667 5.813767 3.495943 44 H 6.467502 4.458299 4.880755 7.254567 7.021130 45 H 6.338518 6.921037 8.607434 6.861618 4.845914 46 H 4.583212 5.063561 6.148105 4.728139 3.726667 47 H 8.289256 8.742812 10.415727 8.629940 6.866032 48 H 7.054675 7.380663 8.513469 7.064961 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630659 6.796811 0.000000 19 C 1.383869 2.783054 7.992406 0.000000 20 C 2.756235 1.390723 8.135682 2.424647 0.000000 21 C 3.512662 4.146287 6.839399 4.231998 4.779379 22 C 6.655677 7.280756 1.367527 8.011121 8.550961 23 C 2.364904 2.384065 8.635366 1.385963 1.384970 24 C 7.900700 7.769918 1.475711 9.254210 9.142755 25 C 4.684816 4.171951 7.311821 5.296230 4.834836 26 C 9.124247 9.134447 2.510006 10.489516 10.501690 27 C 8.073983 7.529430 2.484057 9.380432 8.907541 28 C 10.313586 10.123250 3.780472 11.671541 11.503351 29 C 9.392800 8.694991 3.763681 10.681026 10.061444 30 C 10.435229 9.928404 4.269682 11.759932 11.305623 31 C 11.782979 11.147791 5.704832 13.092663 12.514544 32 H 2.751527 3.851408 4.310059 3.981730 4.821648 33 H 4.138265 4.472277 3.620122 5.461273 5.724230 34 H 2.923647 4.159920 4.699376 4.202539 5.157467 35 H 4.564003 3.834169 4.110215 5.585869 4.990201 36 H 3.375128 3.006837 5.356560 4.162146 3.855520 37 H 4.556901 4.632057 4.321620 5.525416 5.585755 38 H 3.997440 2.872091 4.913262 5.045392 4.186472 39 H 3.350832 1.082975 6.587533 3.865994 2.145346 40 H 2.151576 3.865440 8.647513 1.082441 3.409973 41 H 3.839279 2.163303 8.902136 3.399889 1.083115 42 H 3.413954 4.633018 7.091005 4.060378 5.146484 43 H 7.572982 8.317821 2.212377 8.918167 9.575194 44 H 5.569279 4.710967 8.037659 6.064252 5.265050 45 H 9.262108 9.535486 2.740314 10.627994 10.875579 46 H 7.297098 6.558677 2.673346 8.561381 7.928427 47 H 11.252906 11.158232 4.654762 12.618518 12.536050 48 H 9.718165 8.765733 4.630847 10.952541 10.099870 21 22 23 24 25 21 C 0.000000 22 C 6.888172 0.000000 23 C 4.793388 8.844412 0.000000 24 C 7.843448 2.537864 9.783525 0.000000 25 C 2.091331 7.716207 5.337612 8.016019 0.000000 26 C 8.969168 3.031491 11.090751 1.400543 9.219325 27 C 7.912402 3.763494 9.721803 1.400290 7.723168 28 C 9.999703 4.411582 12.189337 2.421708 10.038428 29 C 9.060261 4.946472 10.952175 2.422041 8.678517 30 C 10.041675 5.207868 12.127889 2.794155 9.794145 31 C 11.273713 6.619061 13.399596 4.229328 10.874787 32 H 4.832769 4.221056 4.846759 5.693994 5.970481 33 H 3.238872 3.841735 6.110486 4.618018 3.884571 34 H 2.644491 4.519762 5.146229 5.958012 4.136262 35 H 6.343535 4.880736 5.735042 4.918809 6.513623 36 H 6.019855 5.791750 4.337347 6.413461 6.495761 37 H 6.910575 4.656936 5.955585 5.393440 7.551923 38 H 3.704542 5.656350 5.087182 5.589047 3.184297 39 H 4.595435 7.261751 3.369127 7.389958 4.182226 40 H 4.722693 8.516330 2.161401 9.973837 6.026983 41 H 5.583645 9.420759 2.144273 9.812083 5.308414 42 H 1.080324 6.936031 4.875542 8.214151 3.150689 43 H 7.627210 1.079887 9.814675 2.942651 8.520812 44 H 3.135597 8.553220 5.900948 8.605996 1.080414 45 H 9.184797 2.744478 11.344370 2.162215 9.659724 46 H 7.222584 4.025590 8.807579 2.146609 6.914168 47 H 10.899838 5.074693 13.184827 3.404348 11.000984 48 H 9.327640 5.884767 11.093453 3.405004 8.707970 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399914 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803782 6.149491 8.073726 7.527960 8.391103 33 H 5.758102 4.829090 6.832847 6.067741 6.966280 34 H 7.024166 6.363344 8.231492 7.673472 8.518191 35 H 6.212572 4.762674 7.163994 5.943252 7.049128 36 H 7.669868 6.423378 8.739004 7.662085 8.736766 37 H 6.492404 5.654824 7.606892 6.901450 7.786445 38 H 6.948542 5.178323 7.790317 6.254751 7.489994 39 H 8.783000 6.971447 9.664047 8.044340 9.336846 40 H 11.151123 10.207631 12.381881 11.535483 12.558974 41 H 11.193828 9.449420 12.122725 10.524697 11.819581 42 H 9.271531 8.449101 10.384239 9.654560 10.558898 43 H 2.929381 4.299323 4.257792 5.300007 5.282795 44 H 9.813070 8.162596 10.524898 8.998851 10.153742 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797790 0.000000 33 H 8.280695 3.311180 0.000000 34 H 9.882511 2.593387 1.778221 0.000000 35 H 8.298475 3.058451 4.284240 4.731331 0.000000 36 H 10.024484 2.492505 4.744045 4.530431 1.775870 37 H 9.105340 2.474289 4.898209 4.856639 1.774414 38 H 8.657045 4.034874 2.572959 3.479162 3.481817 39 H 10.487259 4.307452 4.508509 4.617108 3.520605 40 H 13.918419 4.511657 6.141407 4.677969 6.461268 41 H 12.964940 5.797711 6.571342 6.157241 5.546271 42 H 11.839167 4.756555 3.631915 2.540546 6.742461 43 H 6.622693 5.156360 4.672051 5.293995 5.938839 44 H 11.139221 6.907509 4.774860 5.187930 7.120443 45 H 4.583611 6.828083 6.012604 7.076969 6.644769 46 H 4.597285 5.590127 4.284154 5.828392 3.961247 47 H 2.675855 8.947501 7.747344 9.089465 8.164023 48 H 2.675816 8.060179 6.518543 8.176534 6.188613 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980305 4.815868 0.000000 39 H 3.153399 4.692130 2.393194 0.000000 40 H 4.969764 6.178781 6.022904 4.948357 0.000000 41 H 4.520720 6.287309 4.733351 2.493877 4.298097 42 H 6.245912 7.042979 4.521960 5.253684 4.319464 43 H 6.830308 5.623530 6.644839 8.319566 9.356110 44 H 7.183499 8.308043 3.708121 4.556745 6.825942 45 H 7.949671 6.654985 7.500394 9.294686 11.201831 46 H 5.632065 5.100569 4.219792 5.944629 9.440888 47 H 9.706862 8.492775 8.836559 10.724867 13.291594 48 H 7.932597 7.349239 6.310207 8.009623 11.864284 41 42 43 44 45 41 H 0.000000 42 H 6.041488 0.000000 43 H 10.463959 7.607105 0.000000 44 H 5.538941 4.166622 9.360812 0.000000 45 H 11.637319 9.365269 2.295177 10.335203 0.000000 46 H 8.426326 7.828545 4.766023 7.323498 4.294959 47 H 13.175725 11.237768 4.714514 11.497721 2.454782 48 H 10.460278 10.015503 6.315936 8.905097 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627144 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8985529465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8564371166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000003 0.000003 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2409 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003524 -0.000002280 2 9 0.000000369 -0.000002311 -0.000000468 3 9 -0.000000219 0.000002007 0.000000517 4 8 -0.000000205 0.000001568 0.000000538 5 7 0.000000596 -0.000000875 0.000003541 6 7 0.000000190 -0.000000329 -0.000001721 7 7 0.000000013 0.000000718 0.000004256 8 7 0.000000008 -0.000000769 0.000005710 9 7 -0.000000139 0.000001978 -0.000000692 10 6 -0.000000013 0.000000308 0.000000067 11 6 0.000000107 -0.000000562 -0.000001669 12 6 0.000000114 -0.000001209 0.000001629 13 6 -0.000000092 0.000000658 0.000000055 14 6 -0.000000280 0.000001126 -0.000003119 15 6 0.000000074 -0.000001239 -0.000001832 16 6 -0.000000151 -0.000000645 0.000000044 17 6 -0.000000412 0.000002369 0.000000642 18 6 0.000000068 -0.000001635 -0.000001927 19 6 0.000000317 -0.000000178 0.000000281 20 6 -0.000000472 0.000002901 0.000000721 21 6 0.000000208 -0.000001744 0.000004014 22 6 0.000000524 -0.000003216 -0.000002098 23 6 -0.000000479 0.000001627 0.000000165 24 6 0.000000138 -0.000000768 -0.000001496 25 6 0.000000040 0.000000629 0.000005644 26 6 0.000000375 -0.000001798 -0.000001943 27 6 -0.000000153 0.000000943 -0.000000990 28 6 0.000000236 -0.000001108 -0.000001698 29 6 -0.000000269 0.000001616 -0.000000594 30 6 -0.000000072 0.000000658 -0.000001211 31 6 -0.000000660 0.000001242 -0.000000560 32 1 0.000000183 -0.000001311 -0.000002237 33 1 0.000000323 -0.000001570 0.000001615 34 1 0.000000544 -0.000002561 0.000001063 35 1 -0.000000439 0.000002204 -0.000002738 36 1 -0.000000374 0.000001793 -0.000003022 37 1 -0.000000250 0.000000723 -0.000004439 38 1 -0.000000368 0.000001789 0.000001961 39 1 -0.000000528 0.000003450 0.000000847 40 1 0.000000148 -0.000001197 -0.000000213 41 1 -0.000000758 0.000004251 0.000000949 42 1 0.000000649 -0.000002865 0.000003781 43 1 0.000000708 -0.000004426 -0.000002354 44 1 -0.000000089 0.000001657 0.000006614 45 1 0.000000481 -0.000003056 -0.000002714 46 1 -0.000000289 0.000001634 -0.000000433 47 1 0.000000251 -0.000001843 -0.000002202 48 1 -0.000000513 0.000002891 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001827 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 0.000000082 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 4.50D-11 DEPred=-5.65D-11 R=-7.97D-01 Trust test=-7.97D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.40682782D-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= 2.67608152D-03 Quartic linear search produced a step of -0.76362. Iteration 1 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 0.00000 0.00000 1.56202 A2 1.87490 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.912758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763378 -1.700882 2.596248 2 9 0 -3.549666 -1.000743 1.766277 3 9 0 -6.991801 -0.957059 -1.399264 4 8 0 -0.814827 0.236759 -1.265401 5 7 0 -2.119566 2.019190 0.700761 6 7 0 1.555878 -1.052542 0.249813 7 7 0 -1.849175 2.725822 -0.421490 8 7 0 -3.659155 3.572173 0.623339 9 7 0 8.633502 0.989700 -1.670654 10 6 0 -1.514223 -0.222256 -0.134412 11 6 0 -0.878659 -1.580666 0.289010 12 6 0 -1.367547 0.817606 1.004261 13 6 0 -2.998777 -0.433044 -0.467699 14 6 0 -0.819000 -2.561795 -0.886270 15 6 0 0.489606 -1.408129 0.897894 16 6 0 -3.943028 -0.806591 0.487189 17 6 0 -3.470926 -0.247091 -1.766968 18 6 0 2.659171 -0.984103 1.074747 19 6 0 -5.286096 -0.988982 0.207911 20 6 0 -4.810060 -0.419444 -2.100321 21 6 0 -3.204224 2.529793 1.300467 22 6 0 2.417774 -1.300079 2.383188 23 6 0 -5.695336 -0.787488 -1.100836 24 6 0 3.954252 -0.573957 0.498319 25 6 0 -2.799529 3.644621 -0.422044 26 6 0 5.152424 -0.726684 1.207247 27 6 0 3.990773 -0.017000 -0.785922 28 6 0 6.357908 -0.324147 0.655488 29 6 0 5.190847 0.387039 -1.349274 30 6 0 6.380030 0.235822 -0.627363 31 6 0 7.626266 0.652460 -1.204449 32 1 0 -1.530052 -1.997438 1.061943 33 1 0 -0.313448 1.081782 1.108040 34 1 0 -1.735759 0.429445 1.952763 35 1 0 -0.160492 -2.178929 -1.666699 36 1 0 -1.815202 -2.714676 -1.308055 37 1 0 -0.436391 -3.526960 -0.546324 38 1 0 -1.012988 1.183506 -1.365905 39 1 0 -2.758189 0.034112 -2.532323 40 1 0 -5.982965 -1.275831 0.984936 41 1 0 -5.163943 -0.272656 -3.113415 42 1 0 -3.613642 2.120712 2.212678 43 1 0 3.102704 -1.306876 3.218041 44 1 0 -2.867073 4.390556 -1.200704 45 1 0 5.152887 -1.174270 2.194807 46 1 0 3.064528 0.097302 -1.336274 47 1 0 7.280874 -0.447196 1.210433 48 1 0 5.210540 0.819927 -2.342963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447628 0.000000 3 F 8.755581 4.676628 0.000000 4 O 4.599731 4.266360 6.292705 0.000000 5 N 5.073773 3.507208 6.083325 2.957227 0.000000 6 N 2.560109 5.326249 8.705825 3.094902 4.811214 7 N 5.960527 4.643843 6.400489 2.824446 1.353472 8 N 7.159348 4.714854 5.975901 4.773104 2.188169 9 N 9.347970 12.814209 15.748449 9.486943 11.059473 10 C 3.851014 2.891658 5.669537 1.406765 2.467394 11 C 2.834447 3.106912 6.372570 2.392343 3.829928 12 C 3.663065 2.940868 6.368564 2.407124 1.449637 13 C 5.014878 2.369897 4.133600 2.419628 2.855129 14 C 3.920845 4.114538 6.398579 2.824122 5.019518 15 C 1.745011 4.151598 7.839123 3.014473 4.311978 16 C 5.234324 1.352218 3.588364 3.734407 3.369817 17 C 6.251439 3.613587 3.610516 2.746004 3.612740 18 C 2.534318 6.247251 9.963068 4.362965 5.656497 19 C 6.542713 2.333202 2.343813 4.864702 4.395328 20 C 7.400207 4.108172 2.353828 4.133954 4.586039 21 C 5.943023 3.577848 5.813126 4.189379 1.340465 22 C 1.715535 6.006706 10.147152 5.111143 5.868182 23 C 7.497847 3.587439 1.341132 4.989543 4.889717 24 C 3.981575 7.622247 11.115919 5.148989 6.607318 25 C 7.097802 5.189495 6.301235 4.032842 2.089274 26 C 4.705540 8.724333 12.422929 6.530719 7.789620 27 C 4.968965 8.021202 11.039784 4.836123 6.610033 28 C 6.079532 9.992579 13.521735 7.446647 8.795501 29 C 6.287213 9.382386 12.256673 6.008140 7.765867 30 C 6.759384 10.288705 13.447106 7.223092 8.785638 31 C 8.190406 11.681599 14.707699 8.451543 10.023922 32 H 2.775222 2.359731 6.080348 3.304500 4.075694 33 H 3.334297 3.904266 7.419154 2.568787 2.075252 34 H 3.346349 2.317428 6.386270 3.352882 2.059637 35 H 4.388028 4.965878 6.944874 2.534708 5.202600 36 H 4.787530 3.923958 5.467606 3.116655 5.151453 37 H 3.827502 4.628431 7.092623 3.850437 5.928581 38 H 5.212852 4.584347 6.350538 0.972470 2.488773 39 H 6.458628 4.491694 4.493296 2.328693 3.847233 40 H 6.949111 2.570431 2.608404 5.836232 5.085644 41 H 8.353036 5.191088 2.597650 4.752838 5.391542 42 H 5.823230 3.153862 5.825011 4.845583 2.128019 43 H 2.452410 6.815817 11.105895 6.150700 6.683675 44 H 8.043795 6.191528 6.756464 4.633565 3.130130 45 H 4.439174 8.714825 12.667201 7.041140 8.082013 46 H 4.898315 7.387766 10.111647 3.882508 5.892198 47 H 6.780115 10.858912 14.518255 8.493405 9.731962 48 H 7.108272 9.845907 12.367109 6.148680 8.027013 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980263 2.254773 0.000000 9 N 7.612602 10.698647 12.768750 0.000000 10 C 3.203518 2.980901 4.424093 10.334661 0.000000 11 C 2.491470 4.471303 5.864697 10.046307 1.558366 12 C 3.551487 2.430230 3.603360 10.354022 1.549000 13 C 4.652256 3.361867 4.203358 11.780545 1.536038 14 C 3.034564 5.407049 6.926107 10.128089 2.553835 15 C 1.297455 4.929526 6.487758 8.869616 2.547014 16 C 5.509520 4.205694 4.390067 12.886120 2.574282 17 C 5.475849 3.643981 4.509520 12.167831 2.548439 18 C 1.379295 6.027226 7.802862 6.864821 4.411315 19 C 6.842397 5.099837 4.860416 14.184477 3.864204 20 C 6.815359 4.634437 4.967485 13.524040 3.842684 21 C 6.049427 2.199937 1.323639 12.301675 3.533943 22 C 2.314179 6.502381 7.985297 7.766081 4.791723 23 C 7.380693 5.253362 5.111307 14.449869 4.328414 24 C 2.458250 6.739017 8.670062 5.389328 5.516182 25 C 6.440831 1.321879 1.355371 11.803468 4.085031 26 C 3.736041 7.974645 9.821661 4.831790 6.818994 27 C 2.841444 6.462265 8.566771 4.832301 5.547213 28 C 4.873871 8.821474 10.748203 3.509340 7.912317 29 C 4.224035 7.476136 9.610349 3.509752 6.841425 30 C 5.069690 8.600133 10.652732 2.595174 7.922882 31 C 6.470821 9.731179 11.799417 1.160001 9.244385 32 H 3.327965 4.961008 5.978797 10.940198 2.140745 33 H 2.964165 2.720439 4.198896 9.368967 2.164731 34 H 3.991391 3.305040 3.917085 10.998392 2.197746 35 H 2.808504 5.334677 7.110562 9.347436 2.830029 36 H 4.068639 5.512365 6.830440 11.091858 2.771315 37 H 3.275014 6.411616 7.883654 10.194474 3.500352 38 H 3.769553 1.992453 4.082281 9.653249 1.934936 39 H 5.247121 3.539382 4.825744 11.464129 2.713513 40 H 7.577891 5.922794 5.388320 15.027506 4.725740 41 H 7.554834 5.217759 5.568700 13.929989 4.711417 42 H 6.375447 3.227746 2.152860 12.897752 3.925033 43 H 3.356744 7.350507 8.732716 7.730675 5.807870 44 H 7.161970 2.101102 2.150413 12.002079 4.923943 45 H 4.091001 8.431169 10.131649 5.633759 7.126146 46 H 2.472618 5.647161 7.818102 5.649925 4.744635 47 H 5.836506 9.802500 11.669800 3.492126 8.900165 48 H 4.856457 7.560692 9.749117 3.492491 7.154459 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526766 2.528182 0.000000 14 C 1.532141 3.910929 3.075420 0.000000 15 C 1.507534 2.900729 3.870976 2.495323 0.000000 16 C 3.166832 3.088444 1.393901 3.837536 4.492079 17 C 3.567256 3.638336 1.394848 3.628525 4.912770 18 C 3.672808 4.411982 5.890262 4.293295 2.217677 19 C 4.447714 4.387819 2.448947 4.860649 5.831851 20 C 4.744813 4.797876 2.438521 4.689578 6.168731 21 C 4.829821 2.528380 3.456447 6.032859 5.414210 22 C 3.915454 4.551339 6.182098 4.770533 2.436309 23 C 5.075547 5.073216 2.792477 5.193540 6.529443 24 C 4.941083 5.523945 7.021229 5.352805 3.585983 25 C 5.612393 3.475188 4.082785 6.531278 6.171785 26 C 6.160066 6.703436 8.326689 6.588502 4.722493 27 C 5.226079 5.710771 7.009149 5.442423 4.126578 28 C 7.353982 7.817154 9.424487 7.674119 5.972499 29 C 6.587469 6.981192 8.277660 6.710310 5.511267 30 C 7.538431 7.938867 9.403983 7.727854 6.302863 31 C 8.919138 9.262524 10.705730 9.041858 7.719961 32 H 1.093361 2.820321 2.635202 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184317 2.624636 34 H 2.746496 1.088993 2.863169 4.224698 3.072731 35 H 2.167598 4.191686 3.541409 1.090545 2.755703 36 H 2.171107 4.245494 2.704236 1.092562 3.447523 37 H 2.163665 4.706020 4.018000 1.092473 2.726294 38 H 3.224505 2.424310 2.713552 3.780867 3.754883 39 H 3.755004 3.880099 2.130443 3.634374 4.939091 40 H 5.160540 5.068031 3.424298 5.641068 6.474508 41 H 5.625926 5.705834 3.422496 5.392481 7.024422 42 H 4.988069 2.864141 3.752885 6.272111 5.569383 43 H 4.950297 5.421936 7.181667 5.813773 3.495943 44 H 6.467498 4.458298 4.880754 7.254561 7.021123 45 H 6.338515 6.921057 8.607438 6.861611 4.845912 46 H 4.583215 5.063619 6.148119 4.728118 3.726669 47 H 8.289255 8.742849 10.415736 8.629928 6.866032 48 H 7.054677 7.380727 8.513485 7.064938 6.144478 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630669 6.796809 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512651 4.146248 6.839431 4.231979 4.779338 22 C 6.655685 7.280753 1.367527 8.011131 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900714 7.769918 1.475711 9.254221 9.142755 25 C 4.684825 4.171931 7.311831 5.296237 4.834818 26 C 9.124260 9.134447 2.510006 10.489526 10.501690 27 C 8.073999 7.529431 2.484058 9.380444 8.907539 28 C 10.313601 10.123250 3.780472 11.671553 11.503350 29 C 9.392818 8.694993 3.763681 10.681039 10.061443 30 C 10.435247 9.928405 4.269682 11.759945 11.305622 31 C 11.782998 11.147793 5.704832 13.092676 12.514542 32 H 2.751530 3.851421 4.310058 3.981736 4.821663 33 H 4.138268 4.472274 3.620145 5.461274 5.724227 34 H 2.923650 4.159916 4.699408 4.202539 5.157463 35 H 4.564004 3.834192 4.110187 5.585871 4.990221 36 H 3.375105 3.006825 5.356552 4.162124 3.855509 37 H 4.556870 4.632053 4.321632 5.525381 5.585744 38 H 3.997446 2.872092 4.913254 5.045398 4.186474 39 H 3.350832 1.082975 6.587527 3.865994 2.145347 40 H 2.151576 3.865440 8.647525 1.082441 3.409973 41 H 3.839279 2.163303 8.902133 3.399889 1.083115 42 H 3.413929 4.632973 7.091047 4.060343 5.146432 43 H 7.572991 8.317816 2.212377 8.918178 9.575194 44 H 5.569291 4.710952 8.037662 6.064264 5.265037 45 H 9.262118 9.535485 2.740313 10.628003 10.875578 46 H 7.297115 6.558678 2.673345 8.561392 7.928426 47 H 11.252921 11.158232 4.654763 12.618530 12.536049 48 H 9.718186 8.765737 4.630847 10.952555 10.099868 21 22 23 24 25 21 C 0.000000 22 C 6.888183 0.000000 23 C 4.793356 8.844418 0.000000 24 C 7.843499 2.537863 9.783529 0.000000 25 C 2.091330 7.716193 5.337607 8.016048 0.000000 26 C 8.969219 3.031490 11.090755 1.400543 9.219352 27 C 7.912468 3.763493 9.721807 1.400290 7.723216 28 C 9.999766 4.411581 12.189342 2.421708 10.038468 29 C 9.060339 4.946471 10.952179 2.422041 8.678578 30 C 10.041750 5.207867 12.127894 2.794155 9.794201 31 C 11.273797 6.619059 13.399600 4.229327 10.874851 32 H 4.832760 4.221057 4.846771 5.693993 5.970479 33 H 3.238880 3.841723 6.110485 4.618062 3.884572 34 H 2.644492 4.519774 5.146226 5.958057 4.136263 35 H 6.343536 4.880719 5.735051 4.918776 6.513633 36 H 6.019819 5.791756 4.337330 6.413444 6.495735 37 H 6.910557 4.656962 5.955560 5.393445 7.551916 38 H 3.704530 5.656326 5.087186 5.589050 3.184288 39 H 4.595394 7.261742 3.369127 7.389953 4.182195 40 H 4.722684 8.516344 2.161401 9.973851 6.026998 41 H 5.583599 9.420757 2.144272 9.812078 5.308388 42 H 1.080324 6.936056 4.875495 8.214213 3.150688 43 H 7.627218 1.079887 9.814682 2.942650 8.520792 44 H 3.135597 8.553199 5.900949 8.606018 1.080414 45 H 9.184837 2.744478 11.344374 2.162215 9.659738 46 H 7.222650 4.025589 8.807583 2.146609 6.914221 47 H 10.899901 5.074693 13.184832 3.404348 11.001021 48 H 9.327726 5.884766 11.093457 3.405004 8.708044 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803779 6.149492 8.073724 7.527960 8.391102 33 H 5.758138 4.829155 6.832893 6.067811 6.966342 34 H 7.024208 6.363401 8.231541 7.673534 8.518249 35 H 6.212540 4.762636 7.163958 5.943213 7.049090 36 H 7.669854 6.423350 8.738984 7.662053 8.736739 37 H 6.492412 5.654821 7.606895 6.901444 7.786443 38 H 6.948542 5.178341 7.790324 6.254775 7.490011 39 H 8.782994 6.971443 9.664042 8.044336 9.336841 40 H 11.151138 10.207646 12.381897 11.535500 12.558991 41 H 11.193823 9.449412 12.122719 10.524689 11.819573 42 H 9.271595 8.449174 10.384314 9.654645 10.558983 43 H 2.929380 4.299322 4.257791 5.300005 5.282794 44 H 9.813088 8.162637 10.524930 8.998906 10.153789 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280760 3.311170 0.000000 34 H 9.882572 2.593383 1.778220 0.000000 35 H 8.298436 3.058451 4.284252 4.731341 0.000000 36 H 10.024453 2.492515 4.744036 4.530424 1.775870 37 H 9.105335 2.474278 4.898218 4.856638 1.774414 38 H 8.657066 4.034874 2.572957 3.479161 3.481838 39 H 10.487255 4.307466 4.508504 4.617103 3.520638 40 H 13.918437 4.511661 6.141410 4.677971 6.461266 41 H 12.964931 5.797728 6.571338 6.157235 5.546295 42 H 11.839259 4.756543 3.631925 2.540548 6.742457 43 H 6.622690 5.156362 4.672032 5.294003 5.938822 44 H 11.139279 6.907509 4.774860 5.187931 7.120455 45 H 4.583611 6.828079 6.012625 7.077000 6.644740 46 H 4.597285 5.590130 4.284227 5.828451 3.961207 47 H 2.675854 8.947498 7.747386 9.089512 8.163989 48 H 2.675816 8.060181 6.518622 8.176601 6.188574 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980290 4.815876 0.000000 39 H 3.153393 4.692139 2.393191 0.000000 40 H 4.969742 6.178740 6.022912 4.948357 0.000000 41 H 4.520713 6.287304 4.733352 2.493878 4.298097 42 H 6.245873 7.042955 4.521948 5.253640 4.319438 43 H 6.830318 5.623559 6.644809 8.319555 9.356127 44 H 7.183473 8.308038 3.708112 4.556717 6.825962 45 H 7.949664 6.654997 7.500386 9.294680 11.201844 46 H 5.632032 5.100562 4.219817 5.944625 9.440903 47 H 9.706845 8.492780 8.836563 10.724862 13.291611 48 H 7.932559 7.349229 6.310240 8.009619 11.864302 41 42 43 44 45 41 H 0.000000 42 H 6.041432 0.000000 43 H 10.463957 7.607130 0.000000 44 H 5.538919 4.166622 9.360784 0.000000 45 H 11.637315 9.365322 2.295178 10.335209 0.000000 46 H 8.426318 7.828615 4.766021 7.323544 4.294959 47 H 13.175720 11.237843 4.714514 11.497750 2.454782 48 H 10.460269 10.015593 6.315934 8.905166 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833805 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981158711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560000010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3275 2855. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003718 -0.000002243 2 9 0.000000414 -0.000002284 -0.000000370 3 9 -0.000000346 0.000002010 0.000000450 4 8 -0.000000261 0.000001660 0.000000584 5 7 0.000000049 -0.000000995 0.000003087 6 7 -0.000000055 -0.000000098 -0.000001597 7 7 -0.000000120 0.000000610 0.000004263 8 7 0.000000295 -0.000000648 0.000005762 9 7 -0.000000242 0.000001929 -0.000000636 10 6 0.000000031 0.000000332 0.000000025 11 6 -0.000000047 -0.000000409 -0.000001806 12 6 0.000000396 -0.000001364 0.000001586 13 6 -0.000000056 0.000000687 0.000000577 14 6 -0.000000219 0.000001180 -0.000002954 15 6 0.000000145 -0.000001405 -0.000001946 16 6 0.000000213 -0.000000437 -0.000000112 17 6 -0.000000502 0.000002337 0.000000407 18 6 0.000000536 -0.000001579 -0.000001643 19 6 -0.000000110 -0.000000189 -0.000000083 20 6 -0.000000405 0.000002921 0.000000647 21 6 0.000000400 -0.000001621 0.000004359 22 6 0.000000417 -0.000003243 -0.000002319 23 6 -0.000000280 0.000001538 0.000000571 24 6 -0.000000009 -0.000000830 -0.000001601 25 6 0.000000135 0.000000553 0.000005487 26 6 0.000000181 -0.000001725 -0.000002035 27 6 -0.000000143 0.000000782 -0.000000700 28 6 0.000000239 -0.000000975 -0.000001950 29 6 -0.000000196 0.000001605 -0.000000629 30 6 -0.000000059 0.000000575 -0.000001016 31 6 -0.000000519 0.000001330 -0.000000683 32 1 0.000000025 -0.000001311 -0.000002236 33 1 0.000000308 -0.000001458 0.000001661 34 1 0.000000444 -0.000002610 0.000001097 35 1 -0.000000546 0.000002249 -0.000002827 36 1 -0.000000399 0.000001652 -0.000003001 37 1 -0.000000085 0.000000734 -0.000004490 38 1 -0.000000302 0.000001777 0.000001924 39 1 -0.000000584 0.000003440 0.000000811 40 1 0.000000224 -0.000001157 -0.000000166 41 1 -0.000000698 0.000004238 0.000000969 42 1 0.000000571 -0.000002963 0.000003777 43 1 0.000000683 -0.000004419 -0.000002354 44 1 -0.000000152 0.000001664 0.000006653 45 1 0.000000508 -0.000003060 -0.000002640 46 1 -0.000000303 0.000001644 -0.000000505 47 1 0.000000243 -0.000001844 -0.000002167 48 1 -0.000000515 0.000002896 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006653 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000060 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -3.55D-11 DEPred=-1.91D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.82158183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67608109D-03 Quartic linear search produced a step of -0.20330. Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R10 2.45183 0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 -0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 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1.87490 -0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A19 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 -0.00000 0.00000 0.00000 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3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 -0.00001 -0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00001 -0.00001 0.02398 D103 0.00931 -0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11922 D105 3.13284 0.00000 -0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 -0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 -0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 -0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.273213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700898 2.596245 2 9 0 -3.549675 -1.000730 1.766276 3 9 0 -6.991793 -0.957088 -1.399284 4 8 0 -0.814829 0.236775 -1.265395 5 7 0 -2.119575 2.019196 0.700773 6 7 0 1.555877 -1.052526 0.249817 7 7 0 -1.849180 2.725836 -0.421472 8 7 0 -3.659161 3.572182 0.623359 9 7 0 8.633506 0.989674 -1.670670 10 6 0 -1.514226 -0.222245 -0.134408 11 6 0 -0.878660 -1.580656 0.289010 12 6 0 -1.367553 0.817613 1.004269 13 6 0 -2.998777 -0.433038 -0.467700 14 6 0 -0.818999 -2.561782 -0.886272 15 6 0 0.489605 -1.408121 0.897895 16 6 0 -3.943032 -0.806586 0.487185 17 6 0 -3.470920 -0.247096 -1.766973 18 6 0 2.659173 -0.984100 1.074749 19 6 0 -5.286096 -0.988987 0.207900 20 6 0 -4.810051 -0.419460 -2.100332 21 6 0 -3.204233 2.529796 1.300480 22 6 0 2.417777 -1.300094 2.383185 23 6 0 -5.695331 -0.787505 -1.100850 24 6 0 3.954253 -0.573955 0.498320 25 6 0 -2.799533 3.644636 -0.422021 26 6 0 5.152423 -0.726658 1.207256 27 6 0 3.990777 -0.017026 -0.785934 28 6 0 6.357907 -0.324128 0.655494 29 6 0 5.190852 0.387007 -1.349289 30 6 0 6.380032 0.235813 -0.627370 31 6 0 7.626268 0.652443 -1.204461 32 1 0 -1.530053 -1.997431 1.061942 33 1 0 -0.313456 1.081791 1.108051 34 1 0 -1.735766 0.429446 1.952768 35 1 0 -0.160506 -2.178905 -1.666708 36 1 0 -1.815203 -2.714679 -1.308045 37 1 0 -0.436370 -3.526941 -0.546332 38 1 0 -1.012993 1.183521 -1.365897 39 1 0 -2.758182 0.034108 -2.532325 40 1 0 -5.982968 -1.275837 0.984924 41 1 0 -5.163929 -0.272681 -3.113429 42 1 0 -3.613655 2.120706 2.212686 43 1 0 3.102709 -1.306906 3.218037 44 1 0 -2.867073 4.390579 -1.200675 45 1 0 5.152885 -1.174220 2.194828 46 1 0 3.064535 0.097259 -1.336293 47 1 0 7.280871 -0.447159 1.210446 48 1 0 5.210546 0.819872 -2.342988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599737 4.266360 6.292704 0.000000 5 N 5.073790 3.507197 6.083339 2.957228 0.000000 6 N 2.560109 5.326255 8.705820 3.094900 4.811214 7 N 5.960543 4.643836 6.400509 2.824449 1.353472 8 N 7.159366 4.714845 5.975935 4.773107 2.188169 9 N 9.347973 12.814218 15.748444 9.486945 11.059493 10 C 3.851022 2.891659 5.669537 1.406764 2.467394 11 C 2.834447 3.106919 6.372564 2.392343 3.829928 12 C 3.663082 2.940863 6.368571 2.407124 1.449637 13 C 5.014884 2.369896 4.133600 2.419628 2.855131 14 C 3.920838 4.114545 6.398563 2.824124 5.019518 15 C 1.745011 4.151607 7.839119 3.014474 4.311981 16 C 5.234334 1.352219 3.588365 3.734406 3.369816 17 C 6.251442 3.613587 3.610516 2.746003 3.612752 18 C 2.534319 6.247261 9.963067 4.362968 5.656507 19 C 6.542720 2.333202 2.343813 4.864702 4.395333 20 C 7.400207 4.108172 2.353828 4.133953 4.586054 21 C 5.943042 3.577835 5.813148 4.189381 1.340465 22 C 1.715535 6.006719 10.147154 5.111148 5.868199 23 C 7.497851 3.587439 1.341132 4.989542 4.889729 24 C 3.981576 7.622256 11.115917 5.148991 6.607329 25 C 7.097818 5.189488 6.301266 4.032846 2.089274 26 C 4.705541 8.724341 12.422928 6.530719 7.789621 27 C 4.968967 8.021213 11.039780 4.836129 6.610060 28 C 6.079533 9.992588 13.521732 7.446647 8.795505 29 C 6.287215 9.382396 12.256668 6.008145 7.765895 30 C 6.759386 10.288715 13.447102 7.223094 8.785655 31 C 8.190408 11.681608 14.707694 8.451545 10.023941 32 H 2.775222 2.359740 6.080341 3.304500 4.075693 33 H 3.334315 3.904263 7.419160 2.568787 2.075252 34 H 3.346366 2.317423 6.386278 3.352882 2.059637 35 H 4.388032 4.965878 6.944842 2.534699 5.202592 36 H 4.787518 3.923960 5.467589 3.116673 5.151462 37 H 3.827483 4.628452 7.092619 3.850434 5.928582 38 H 5.212863 4.584344 6.350541 0.972470 2.488774 39 H 6.458629 4.491694 4.493296 2.328693 3.847248 40 H 6.949120 2.570430 2.608405 5.836231 5.085646 41 H 8.353035 5.191087 2.597651 4.752836 5.391561 42 H 5.823249 3.153845 5.825029 4.845583 2.128019 43 H 2.452408 6.815832 11.105899 6.150708 6.683698 44 H 8.043811 6.191522 6.756500 4.633571 3.130130 45 H 4.439174 8.714833 12.667201 7.041140 8.082003 46 H 4.898318 7.387779 10.111644 3.882519 5.892238 47 H 6.780115 10.858918 14.518252 8.493403 9.731960 48 H 7.108275 9.845918 12.367103 6.148687 8.027049 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980263 2.254773 0.000000 9 N 7.612600 10.698666 12.768773 0.000000 10 C 3.203517 2.980903 4.424096 10.334665 0.000000 11 C 2.491471 4.471305 5.864700 10.046305 1.558366 12 C 3.551487 2.430230 3.603360 10.354037 1.549000 13 C 4.652254 3.361874 4.203367 11.780546 1.536038 14 C 3.034565 5.407053 6.926111 10.128079 2.553835 15 C 1.297454 4.929529 6.487761 8.869615 2.547016 16 C 5.509521 4.205696 4.390072 12.886124 2.574283 17 C 5.475842 3.644000 4.509545 12.167827 2.548439 18 C 1.379296 6.027234 7.802871 6.864821 4.411319 19 C 6.842397 5.099845 4.860431 14.184479 3.864205 20 C 6.815351 4.634460 4.967519 13.524034 3.842684 21 C 6.049428 2.199936 1.323639 12.301698 3.533944 22 C 2.314179 6.502395 7.985313 7.766085 4.791730 23 C 7.380688 5.253380 5.111336 14.449866 4.328415 24 C 2.458250 6.739026 8.670072 5.389328 5.516185 25 C 6.440830 1.321879 1.355371 11.803488 4.085035 26 C 3.736044 7.974642 9.821658 4.831790 6.818995 27 C 2.841439 6.462292 8.566800 4.832301 5.547220 28 C 4.873872 8.821475 10.748205 3.509339 7.912319 29 C 4.224031 7.476163 9.610380 3.509752 6.841432 30 C 5.069689 8.600148 10.652749 2.595174 7.922886 31 C 6.470819 9.731195 11.799437 1.160001 9.244389 32 H 3.327966 4.961009 5.978799 10.940196 2.140745 33 H 2.964166 2.720437 4.198894 9.368986 2.164731 34 H 3.991391 3.305040 3.917086 10.998407 2.197746 35 H 2.808517 5.334671 7.110555 9.347436 2.830021 36 H 4.068644 5.512383 6.830455 11.091855 2.771324 37 H 3.275001 6.411618 7.883660 10.194440 3.500353 38 H 3.769553 1.992457 4.082284 9.653259 1.934936 39 H 5.247113 3.539405 4.825771 11.464123 2.713513 40 H 7.577891 5.922798 5.388329 15.027509 4.725740 41 H 7.554824 5.217787 5.568741 13.929979 4.711416 42 H 6.375447 3.227746 2.152861 12.897777 3.925032 43 H 3.356744 7.350526 8.732738 7.730683 5.807879 44 H 7.161969 2.101103 2.150413 12.002098 4.923948 45 H 4.091008 8.431155 10.131633 5.633758 7.126146 46 H 2.472609 5.647204 7.818146 5.649925 4.744645 47 H 5.836509 9.802494 11.669793 3.492126 8.900165 48 H 4.856451 7.560731 9.749160 3.492492 7.154466 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900732 3.870975 2.495321 0.000000 16 C 3.166833 3.088444 1.393900 3.837535 4.492082 17 C 3.567248 3.638342 1.394849 3.628511 4.912765 18 C 3.672809 4.411990 5.890264 4.293293 2.217677 19 C 4.447712 4.387822 2.448947 4.860643 5.831852 20 C 4.744804 4.797883 2.438521 4.689561 6.168726 21 C 4.829821 2.528380 3.456451 6.032859 5.414214 22 C 3.915454 4.551353 6.182103 4.770527 2.436309 23 C 5.075541 5.073223 2.792477 5.193526 6.529440 24 C 4.941083 5.523954 7.021231 5.352802 3.585983 25 C 5.612396 3.475188 4.082795 6.531284 6.171788 26 C 6.160069 6.703437 8.326690 6.588507 4.722496 27 C 5.226075 5.710792 7.009152 5.442407 4.126576 28 C 7.353984 7.817158 9.424488 7.674120 5.972501 29 C 6.587465 6.981213 8.277663 6.710295 5.511265 30 C 7.538429 7.938880 9.403984 7.727847 6.302862 31 C 8.919136 9.262537 10.705731 9.041849 7.719960 32 H 1.093361 2.820319 2.635201 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184318 2.624640 34 H 2.746494 1.088993 2.863170 4.224696 3.072734 35 H 2.167598 4.191682 3.541392 1.090545 2.755710 36 H 2.171108 4.245500 2.704240 1.092562 3.447522 37 H 2.163664 4.706018 4.018003 1.092473 2.726283 38 H 3.224505 2.424311 2.713551 3.780868 3.754885 39 H 3.754996 3.880106 2.130443 3.634359 4.939084 40 H 5.160539 5.068033 3.424298 5.641063 6.474510 41 H 5.625915 5.705843 3.422496 5.392460 7.024414 42 H 4.988066 2.864140 3.752886 6.272108 5.569385 43 H 4.950297 5.421955 7.181674 5.813765 3.495943 44 H 6.467503 4.458298 4.880766 7.254569 7.021126 45 H 6.338523 6.921051 8.607439 6.861626 4.845918 46 H 4.583208 5.063649 6.148124 4.728092 3.726664 47 H 8.289259 8.742848 10.415735 8.629934 6.866034 48 H 7.054671 7.380753 8.513488 7.064915 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796808 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146265 6.839440 4.231988 4.779360 22 C 6.655693 7.280753 1.367527 8.011137 8.550961 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769915 1.475711 9.254223 9.142751 25 C 4.684829 4.171958 7.311839 5.296250 4.834851 26 C 9.124264 9.134444 2.510006 10.489529 10.501686 27 C 8.074005 7.529429 2.484057 9.380447 8.907535 28 C 10.313604 10.123247 3.780473 11.671555 11.503345 29 C 9.392823 8.694990 3.763681 10.681041 10.061437 30 C 10.435251 9.928401 4.269682 11.759947 11.305616 31 C 11.783002 11.147788 5.704832 13.092678 12.514536 32 H 2.751531 3.851415 4.310059 3.981734 4.821655 33 H 4.138268 4.472279 3.620156 5.461277 5.724233 34 H 2.923651 4.159921 4.699417 4.202543 5.157470 35 H 4.563991 3.834160 4.110199 5.585851 4.990185 36 H 3.375103 3.006822 5.356552 4.162115 3.855498 37 H 4.556881 4.632046 4.321611 5.525389 5.585736 38 H 3.997444 2.872095 4.913261 5.045398 4.186478 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163302 8.902127 3.399889 1.083115 42 H 3.413925 4.632984 7.091057 4.060347 5.146448 43 H 7.573000 8.317819 2.212377 8.918186 9.575196 44 H 5.569298 4.710982 8.037669 6.064280 5.265075 45 H 9.262122 9.535484 2.740315 10.628007 10.875576 46 H 7.297122 6.558677 2.673345 8.561396 7.928421 47 H 11.252923 11.158229 4.654763 12.618532 12.536045 48 H 9.718190 8.765733 4.630847 10.952557 10.099861 21 22 23 24 25 21 C 0.000000 22 C 6.888200 0.000000 23 C 4.793375 8.844420 0.000000 24 C 7.843510 2.537864 9.783528 0.000000 25 C 2.091331 7.716208 5.337634 8.016057 0.000000 26 C 8.969219 3.031489 11.090754 1.400543 9.219347 27 C 7.912496 3.763497 9.721805 1.400290 7.723245 28 C 9.999771 4.411582 12.189340 2.421708 10.038468 29 C 9.060368 4.946475 10.952177 2.422041 8.678607 30 C 10.041768 5.207870 12.127892 2.794155 9.794215 31 C 11.273817 6.619063 13.399597 4.229327 10.874869 32 H 4.832759 4.221057 4.846765 5.693994 5.970482 33 H 3.238880 3.841741 6.110490 4.618073 3.884569 34 H 2.644493 4.519788 5.146233 5.958066 4.136263 35 H 6.343528 4.880726 5.735022 4.918786 6.513627 36 H 6.019827 5.791749 4.337317 6.413445 6.495755 37 H 6.910560 4.656938 5.955558 5.393421 7.551921 38 H 3.704532 5.656336 5.087188 5.589057 3.184292 39 H 4.595412 7.261741 3.369127 7.389948 4.182225 40 H 4.722688 8.516351 2.161401 9.973855 6.027007 41 H 5.583626 9.420754 2.144273 9.812071 5.308429 42 H 1.080324 6.936073 4.875509 8.214224 3.150689 43 H 7.627242 1.079887 9.814686 2.942653 8.520813 44 H 3.135597 8.553213 5.900980 8.606025 1.080414 45 H 9.184826 2.744475 11.344375 2.162216 9.659722 46 H 7.222691 4.025594 8.807581 2.146609 6.914266 47 H 10.899898 5.074692 13.184830 3.404348 11.001013 48 H 9.327765 5.884771 11.093454 3.405004 8.708086 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803783 6.149489 8.073726 7.527957 8.391102 33 H 5.758138 4.829181 6.832898 6.067837 6.966357 34 H 7.024209 6.363420 8.231545 7.673553 8.518261 35 H 6.212561 4.762629 7.163975 5.943206 7.049094 36 H 7.669862 6.423343 8.738991 7.662047 8.736738 37 H 6.492400 5.654781 7.606878 6.901403 7.786412 38 H 6.948543 5.178357 7.790327 6.254790 7.490019 39 H 8.782989 6.971438 9.664036 8.044330 9.336835 40 H 11.151142 10.207650 12.381901 11.535504 12.558994 41 H 11.193817 9.449404 12.122711 10.524679 11.819564 42 H 9.271596 8.449201 10.384320 9.654673 10.559002 43 H 2.929378 4.299330 4.257793 5.300014 5.282800 44 H 9.813081 8.162665 10.524927 8.998935 10.153803 45 H 1.084255 3.402136 2.131733 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280777 3.311169 0.000000 34 H 9.882586 2.593381 1.778220 0.000000 35 H 8.298437 3.058451 4.284252 4.731337 0.000000 36 H 10.024452 2.492508 4.744043 4.530424 1.775870 37 H 9.105302 2.474285 4.898214 4.856638 1.774414 38 H 8.657075 4.034874 2.572959 3.479162 3.481828 39 H 10.487248 4.307459 4.508510 4.617108 3.520602 40 H 13.918440 4.511661 6.141412 4.677974 6.461249 41 H 12.964921 5.797719 6.571345 6.157243 5.546254 42 H 11.839281 4.756539 3.631925 2.540548 6.742447 43 H 6.622698 5.156360 4.672054 5.294021 5.938829 44 H 11.139295 6.907512 4.774857 5.187931 7.120450 45 H 4.583610 6.828087 6.012616 7.076995 6.644771 46 H 4.597284 5.590124 4.284266 5.828478 3.961185 47 H 2.675855 8.947501 7.747384 9.089511 8.164010 48 H 2.675816 8.060175 6.518655 8.176625 6.188556 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980308 4.815873 0.000000 39 H 3.153395 4.692126 2.393197 0.000000 40 H 4.969732 6.178751 6.022910 4.948357 0.000000 41 H 4.520700 6.287290 4.733356 2.493877 4.298097 42 H 6.245872 7.042957 4.521948 5.253652 4.319438 43 H 6.830308 5.623532 6.644823 8.319557 9.356136 44 H 7.183498 8.308045 3.708117 4.556752 6.825973 45 H 7.949679 6.655000 7.500384 9.294677 11.201849 46 H 5.632019 5.100509 4.219843 5.944620 9.440908 47 H 9.706854 8.492770 8.836562 10.724856 13.291613 48 H 7.932548 7.349178 6.310260 8.009613 11.864305 41 42 43 44 45 41 H 0.000000 42 H 6.041452 0.000000 43 H 10.463956 7.607154 0.000000 44 H 5.538968 4.166622 9.360804 0.000000 45 H 11.637312 9.365313 2.295166 10.335190 0.000000 46 H 8.426309 7.828653 4.766031 7.323590 4.294959 47 H 13.175712 11.237843 4.714512 11.497738 2.454781 48 H 10.460258 10.015631 6.315945 8.905209 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8968158756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8547000533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2267. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3507 2981. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003372 -0.000002453 2 9 0.000000361 -0.000002297 -0.000000475 3 9 -0.000000371 0.000002072 0.000000505 4 8 -0.000000269 0.000001772 0.000000615 5 7 0.000000165 -0.000000996 0.000003252 6 7 0.000000057 -0.000000626 -0.000001465 7 7 0.000000150 0.000000463 0.000003999 8 7 0.000000137 -0.000000928 0.000005666 9 7 -0.000000541 0.000001959 -0.000000483 10 6 -0.000000002 0.000000025 0.000000291 11 6 0.000000122 -0.000000326 -0.000001669 12 6 0.000000304 -0.000001257 0.000001456 13 6 -0.000000199 0.000000713 -0.000000110 14 6 -0.000000259 0.000001025 -0.000003201 15 6 0.000000358 -0.000001364 -0.000001767 16 6 0.000000064 -0.000000651 0.000000167 17 6 -0.000000314 0.000002421 0.000000784 18 6 -0.000000109 -0.000001470 -0.000002125 19 6 0.000000159 -0.000000158 0.000000143 20 6 -0.000000572 0.000002908 0.000000728 21 6 0.000000557 -0.000001518 0.000004279 22 6 0.000000658 -0.000003271 -0.000001982 23 6 -0.000000247 0.000001644 0.000000218 24 6 0.000000249 -0.000000835 -0.000001540 25 6 -0.000000066 0.000000625 0.000005897 26 6 0.000000365 -0.000001847 -0.000002105 27 6 -0.000000214 0.000001054 -0.000000982 28 6 0.000000003 -0.000001288 -0.000001509 29 6 -0.000000514 0.000001620 -0.000000531 30 6 -0.000000265 0.000000666 -0.000001114 31 6 0.000000250 0.000001427 -0.000001011 32 1 0.000000168 -0.000001287 -0.000002235 33 1 0.000000269 -0.000001497 0.000001642 34 1 0.000000479 -0.000002594 0.000001057 35 1 -0.000000490 0.000002202 -0.000002707 36 1 -0.000000385 0.000001725 -0.000003033 37 1 -0.000000198 0.000000728 -0.000004483 38 1 -0.000000260 0.000001882 0.000001902 39 1 -0.000000573 0.000003416 0.000000832 40 1 0.000000177 -0.000001193 -0.000000186 41 1 -0.000000770 0.000004293 0.000000962 42 1 0.000000553 -0.000002788 0.000003775 43 1 0.000000774 -0.000004341 -0.000002299 44 1 -0.000000152 0.000001610 0.000006592 45 1 0.000000484 -0.000003165 -0.000002663 46 1 -0.000000276 0.000001689 -0.000000407 47 1 0.000000340 -0.000001893 -0.000002200 48 1 -0.000000507 0.000003023 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006592 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000098 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -2.27D-11 DEPred=-4.27D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.38954243D-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: 0.52082 0.47918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 -0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 -0.00000 1.79125 A9 1.87560 0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 -0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 -0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 -0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 -0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18404 0.00000 -0.00000 0.00000 -0.00000 2.18404 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 -0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 0.00000 2.07391 A47 2.20541 -0.00000 -0.00000 0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 -0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.494708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763378 -1.700907 2.596244 2 9 0 -3.549663 -1.000733 1.766278 3 9 0 -6.991803 -0.957056 -1.399258 4 8 0 -0.814826 0.236751 -1.265408 5 7 0 -2.119559 2.019189 0.700752 6 7 0 1.555875 -1.052540 0.249816 7 7 0 -1.849170 2.725817 -0.421502 8 7 0 -3.659136 3.572183 0.623339 9 7 0 8.633494 0.989720 -1.670649 10 6 0 -1.514222 -0.222259 -0.134416 11 6 0 -0.878662 -1.580670 0.289009 12 6 0 -1.367541 0.817605 1.004253 13 6 0 -2.998776 -0.433044 -0.467701 14 6 0 -0.819006 -2.561804 -0.886267 15 6 0 0.489604 -1.408137 0.897893 16 6 0 -3.943027 -0.806585 0.487190 17 6 0 -3.470926 -0.247095 -1.766970 18 6 0 2.659169 -0.984108 1.074749 19 6 0 -5.286095 -0.988975 0.207914 20 6 0 -4.810062 -0.419447 -2.100320 21 6 0 -3.204207 2.529802 1.300467 22 6 0 2.417773 -1.300099 2.383186 23 6 0 -5.695337 -0.787486 -1.100832 24 6 0 3.954248 -0.573955 0.498322 25 6 0 -2.799518 3.644623 -0.422050 26 6 0 5.152421 -0.726684 1.207248 27 6 0 3.990766 -0.016992 -0.785916 28 6 0 6.357903 -0.324142 0.655490 29 6 0 5.190840 0.387052 -1.349267 30 6 0 6.380023 0.235834 -0.627358 31 6 0 7.626258 0.652477 -1.204444 32 1 0 -1.530057 -1.997437 1.061943 33 1 0 -0.313441 1.081779 1.108030 34 1 0 -1.735752 0.429446 1.952756 35 1 0 -0.160517 -2.178931 -1.666709 36 1 0 -1.815212 -2.714704 -1.308035 37 1 0 -0.436375 -3.526960 -0.546323 38 1 0 -1.012986 1.183497 -1.365915 39 1 0 -2.758191 0.034104 -2.532326 40 1 0 -5.982964 -1.275820 0.984942 41 1 0 -5.163946 -0.272662 -3.113414 42 1 0 -3.613623 2.120724 2.212680 43 1 0 3.102704 -1.306902 3.218039 44 1 0 -2.867062 4.390558 -1.200711 45 1 0 5.152886 -1.174274 2.194806 46 1 0 3.064521 0.097311 -1.336267 47 1 0 7.280870 -0.447192 1.210433 48 1 0 5.210530 0.819945 -2.342954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447630 0.000000 3 F 8.755580 4.676628 0.000000 4 O 4.599740 4.266359 6.292705 0.000000 5 N 5.073789 3.507203 6.083324 2.957228 0.000000 6 N 2.560109 5.326243 8.705823 3.094899 4.811203 7 N 5.960544 4.643838 6.400486 2.824446 1.353472 8 N 7.159362 4.714854 5.975916 4.773109 2.188169 9 N 9.347971 12.814198 15.748444 9.486935 11.059452 10 C 3.851022 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106911 6.372568 2.392344 3.829927 12 C 3.663080 2.940866 6.368564 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419628 2.855127 14 C 3.920838 4.114539 6.398578 2.824124 5.019518 15 C 1.745011 4.151596 7.839121 3.014476 4.311978 16 C 5.234326 1.352219 3.588365 3.734406 3.369814 17 C 6.251443 3.613587 3.610516 2.746004 3.612740 18 C 2.534319 6.247246 9.963066 4.362966 5.656492 19 C 6.542713 2.333202 2.343813 4.864702 4.395326 20 C 7.400208 4.108172 2.353828 4.133954 4.586039 21 C 5.943036 3.577848 5.813137 4.189384 1.340465 22 C 1.715535 6.006703 10.147151 5.111149 5.868188 23 C 7.497848 3.587439 1.341132 4.989543 4.889716 24 C 3.981576 7.622239 11.115917 5.148986 6.607306 25 C 7.097818 5.189492 6.301241 4.032845 2.089274 26 C 4.705541 8.724327 12.422927 6.530718 7.789611 27 C 4.968965 8.021192 11.039780 4.836116 6.610014 28 C 6.079533 9.992572 13.521732 7.446644 8.795488 29 C 6.287213 9.382375 12.256668 6.008132 7.765846 30 C 6.759384 10.288696 13.447102 7.223086 8.785620 31 C 8.190407 11.681588 14.707694 8.451535 10.023902 32 H 2.775221 2.359728 6.080343 3.304500 4.075691 33 H 3.334317 3.904264 7.419154 2.568787 2.075252 34 H 3.346361 2.317425 6.386271 3.352882 2.059637 35 H 4.388036 4.965870 6.944852 2.534696 5.202588 36 H 4.787516 3.923955 5.467608 3.116677 5.151465 37 H 3.827480 4.628447 7.092641 3.850433 5.928581 38 H 5.212865 4.584346 6.350538 0.972470 2.488774 39 H 6.458634 4.491694 4.493296 2.328694 3.847234 40 H 6.949110 2.570430 2.608405 5.836231 5.085641 41 H 8.353038 5.191087 2.597651 4.752838 5.391543 42 H 5.823240 3.153864 5.825026 4.845587 2.128019 43 H 2.452409 6.815815 11.105894 6.150708 6.683685 44 H 8.043812 6.191525 6.756469 4.633569 3.130130 45 H 4.439175 8.714822 12.667200 7.041141 8.082008 46 H 4.898315 7.387755 10.111643 3.882500 5.892177 47 H 6.780116 10.858905 14.518252 8.493402 9.731951 48 H 7.108272 9.845895 12.367103 6.148670 8.026988 6 7 8 9 10 6 N 0.000000 7 N 5.130398 0.000000 8 N 6.980252 2.254773 0.000000 9 N 7.612602 10.698628 12.768721 0.000000 10 C 3.203513 2.980899 4.424098 10.334652 0.000000 11 C 2.491471 4.471302 5.864700 10.046307 1.558366 12 C 3.551475 2.430230 3.603360 10.354005 1.549000 13 C 4.652252 3.361864 4.203366 11.780537 1.536038 14 C 3.034571 5.407049 6.926113 10.128096 2.553835 15 C 1.297454 4.929528 6.487758 8.869615 2.547015 16 C 5.509515 4.205689 4.390073 12.886111 2.574282 17 C 5.475846 3.643979 4.509533 12.167825 2.548439 18 C 1.379295 6.027224 7.802854 6.864821 4.411313 19 C 6.842393 5.099833 4.860426 14.184470 3.864204 20 C 6.815357 4.634435 4.967500 13.524036 3.842684 21 C 6.049415 2.199937 1.323639 12.301648 3.533947 22 C 2.314179 6.502390 7.985299 7.766083 4.791726 23 C 7.380690 5.253360 5.111321 14.449863 4.328414 24 C 2.458250 6.739009 8.670046 5.389328 5.516177 25 C 6.440822 1.321879 1.355371 11.803443 4.085033 26 C 3.736041 7.974639 9.821646 4.831790 6.818990 27 C 2.841443 6.462249 8.566748 4.832302 5.547205 28 C 4.873871 8.821464 10.748184 3.509340 7.912312 29 C 4.224034 7.476116 9.610322 3.509752 6.841416 30 C 5.069689 8.600117 10.652707 2.595174 7.922874 31 C 6.470820 9.731161 11.799389 1.160001 9.244376 32 H 3.327966 4.961005 5.978798 10.940198 2.140744 33 H 2.964152 2.720439 4.198893 9.368947 2.164731 34 H 3.991378 3.305039 3.917085 10.998374 2.197745 35 H 2.808527 5.334664 7.110553 9.347459 2.830018 36 H 4.068650 5.512383 6.830462 11.091875 2.771328 37 H 3.275003 6.411614 7.883663 10.194460 3.500353 38 H 3.769548 1.992453 4.082286 9.653237 1.934936 39 H 5.247120 3.539381 4.825757 11.464125 2.713513 40 H 7.577886 5.922789 5.388327 15.027497 4.725739 41 H 7.554833 5.217758 5.568717 13.929986 4.711417 42 H 6.375433 3.227746 2.152861 12.897724 3.925037 43 H 3.356744 7.350520 8.732721 7.730678 5.807875 44 H 7.161963 2.101102 2.150413 12.002055 4.923945 45 H 4.091003 8.431167 10.131638 5.633759 7.126145 46 H 2.472616 5.647141 7.818079 5.649925 4.744624 47 H 5.836506 9.802492 11.669781 3.492126 8.900160 48 H 4.856456 7.560668 9.749086 3.492492 7.154447 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910928 3.075421 0.000000 15 C 1.507534 2.900728 3.870975 2.495322 0.000000 16 C 3.166830 3.088443 1.393901 3.837536 4.492077 17 C 3.567255 3.638337 1.394849 3.628525 4.912770 18 C 3.672808 4.411975 5.890260 4.293298 2.217677 19 C 4.447712 4.387819 2.448947 4.860649 5.831849 20 C 4.744811 4.797876 2.438521 4.689578 6.168731 21 C 4.829822 2.528380 3.456454 6.032863 5.414210 22 C 3.915454 4.551343 6.182099 4.770531 2.436309 23 C 5.075545 5.073217 2.792477 5.193539 6.529442 24 C 4.941083 5.523933 7.021225 5.352811 3.585983 25 C 5.612395 3.475188 4.082788 6.531283 6.171787 26 C 6.160066 6.703427 8.326686 6.588506 4.722494 27 C 5.226078 5.710754 7.009142 5.442430 4.126577 28 C 7.353982 7.817142 9.424483 7.674124 5.972499 29 C 6.587468 6.981173 8.277652 6.710318 5.511266 30 C 7.538430 7.938851 9.403976 7.727861 6.302862 31 C 8.919138 9.262507 10.705723 9.041865 7.719961 32 H 1.093361 2.820320 2.635199 2.149332 2.110264 33 H 2.842342 1.091642 3.462462 4.184318 2.624638 34 H 2.746493 1.088993 2.863168 4.224696 3.072728 35 H 2.167598 4.191679 3.541392 1.090545 2.755715 36 H 2.171108 4.245502 2.704248 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726281 38 H 3.224506 2.424311 2.713551 3.780869 3.754886 39 H 3.755004 3.880100 2.130443 3.634375 4.939092 40 H 5.160538 5.068030 3.424298 5.641067 6.474505 41 H 5.625924 5.705835 3.422496 5.392481 7.024422 42 H 4.988070 2.864141 3.752893 6.272115 5.569380 43 H 4.950297 5.421943 7.181669 5.813769 3.495943 44 H 6.467500 4.458298 4.880757 7.254567 7.021126 45 H 6.338517 6.921052 8.607437 6.861615 4.845914 46 H 4.583213 5.063598 6.148111 4.728126 3.726667 47 H 8.289256 8.742839 10.415732 8.629932 6.866032 48 H 7.054675 7.380705 8.513476 7.064947 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630666 6.796809 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512656 4.146259 6.839422 4.231987 4.779350 22 C 6.655684 7.280755 1.367527 8.011129 8.550963 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900708 7.769916 1.475711 9.254216 9.142753 25 C 4.684825 4.171938 7.311827 5.296239 4.834825 26 C 9.124256 9.134446 2.510006 10.489522 10.501688 27 C 8.073991 7.529427 2.484057 9.380438 8.907536 28 C 10.313595 10.123248 3.780473 11.671548 11.503348 29 C 9.392809 8.694988 3.763681 10.681031 10.061438 30 C 10.435239 9.928401 4.269682 11.759938 11.305618 31 C 11.782990 11.147788 5.704832 13.092669 12.514538 32 H 2.751526 3.851418 4.310059 3.981731 4.821659 33 H 4.138267 4.472275 3.620139 5.461274 5.724227 34 H 2.923649 4.159916 4.699400 4.202539 5.157463 35 H 4.563989 3.834169 4.110209 5.585853 4.990197 36 H 3.375107 3.006843 5.356557 4.162123 3.855521 37 H 4.556885 4.632062 4.321615 5.525399 5.585757 38 H 3.997445 2.872092 4.913255 5.045398 4.186474 39 H 3.350832 1.082975 6.587528 3.865994 2.145346 40 H 2.151576 3.865440 8.647521 1.082441 3.409973 41 H 3.839279 2.163303 8.902133 3.399889 1.083115 42 H 3.413936 4.632985 7.091035 4.060354 5.146446 43 H 7.572990 8.317819 2.212377 8.918177 9.575196 44 H 5.569291 4.710958 8.037660 6.064266 5.265044 45 H 9.262116 9.535485 2.740314 10.628001 10.875578 46 H 7.297106 6.558674 2.673345 8.561385 7.928422 47 H 11.252916 11.158230 4.654763 12.618526 12.536047 48 H 9.718175 8.765730 4.630847 10.952546 10.099862 21 22 23 24 25 21 C 0.000000 22 C 6.888184 0.000000 23 C 4.793367 8.844417 0.000000 24 C 7.843483 2.537864 9.783526 0.000000 25 C 2.091330 7.716200 5.337612 8.016036 0.000000 26 C 8.969204 3.031491 11.090753 1.400543 9.219342 27 C 7.912446 3.763494 9.721802 1.400290 7.723197 28 C 9.999748 4.411582 12.189338 2.421708 10.038453 29 C 9.060313 4.946472 10.952174 2.422041 8.678554 30 C 10.041726 5.207869 12.127889 2.794155 9.794180 31 C 11.273771 6.619061 13.399595 4.229327 10.874828 32 H 4.832760 4.221057 4.846766 5.693994 5.970478 33 H 3.238878 3.841731 6.110485 4.618048 3.884570 34 H 2.644492 4.519774 5.146226 5.958044 4.136262 35 H 6.343528 4.880735 5.735030 4.918800 6.513622 36 H 6.019836 5.791751 4.337335 6.413455 6.495757 37 H 6.910564 4.656940 5.955577 5.393430 7.551920 38 H 3.704535 5.656334 5.087186 5.589046 3.184292 39 H 4.595404 7.261746 3.369127 7.389953 4.182203 40 H 4.722690 8.516340 2.161401 9.973845 6.026999 41 H 5.583611 9.420758 2.144272 9.812077 5.308397 42 H 1.080324 6.936053 4.875509 8.214194 3.150689 43 H 7.627222 1.079887 9.814681 2.942651 8.520802 44 H 3.135597 8.553208 5.900954 8.606008 1.080414 45 H 9.184826 2.744479 11.344373 2.162215 9.659733 46 H 7.222626 4.025589 8.807578 2.146609 6.914200 47 H 10.899883 5.074694 13.184829 3.404348 11.001008 48 H 9.327697 5.884767 11.093451 3.405004 8.708016 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527960 8.391103 33 H 5.758128 4.829134 6.832880 6.067789 6.966323 34 H 7.024197 6.363383 8.231528 7.673514 8.518232 35 H 6.212565 4.762660 7.163983 5.943236 7.049114 36 H 7.669862 6.423367 8.738995 7.662072 8.736754 37 H 6.492395 5.654808 7.606879 6.901431 7.786428 38 H 6.948539 5.178331 7.790318 6.254762 7.490001 39 H 8.782994 6.971440 9.664041 8.044333 9.336838 40 H 11.151133 10.207638 12.381891 11.535491 12.558983 41 H 11.193823 9.449411 12.122718 10.524686 11.819571 42 H 9.271578 8.449151 10.384293 9.654618 10.558958 43 H 2.929382 4.299324 4.257793 5.300007 5.282796 44 H 9.813079 8.162619 10.524916 8.998883 10.153770 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280741 3.311171 0.000000 34 H 9.882555 2.593380 1.778221 0.000000 35 H 8.298459 3.058451 4.284249 4.731334 0.000000 36 H 10.024470 2.492505 4.744046 4.530425 1.775870 37 H 9.105321 2.474288 4.898212 4.856638 1.774414 38 H 8.657055 4.034873 2.572958 3.479161 3.481825 39 H 10.487251 4.307464 4.508505 4.617103 3.520614 40 H 13.918429 4.511656 6.141409 4.677970 6.461250 41 H 12.964928 5.797724 6.571338 6.157235 5.546270 42 H 11.839232 4.756542 3.631922 2.540548 6.742450 43 H 6.622694 5.156361 4.672043 5.294006 5.938839 44 H 11.139256 6.907508 4.774859 5.187931 7.120444 45 H 4.583611 6.828082 6.012620 7.076994 6.644764 46 H 4.597285 5.590128 4.284203 5.828431 3.961230 47 H 2.675855 8.947499 7.747374 9.089500 8.164013 48 H 2.675816 8.060179 6.518597 8.176579 6.188595 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980313 4.815872 0.000000 39 H 3.153418 4.692145 2.393191 0.000000 40 H 4.969737 6.178759 6.022911 4.948357 0.000000 41 H 4.520728 6.287316 4.733352 2.493877 4.298097 42 H 6.245885 7.042964 4.521952 5.253650 4.319448 43 H 6.830311 5.623536 6.644819 8.319560 9.356123 44 H 7.183498 8.308042 3.708116 4.556725 6.825962 45 H 7.949668 6.654980 7.500387 9.294682 11.201841 46 H 5.632054 5.100552 4.219804 5.944622 9.440895 47 H 9.706854 8.492763 8.836558 10.724861 13.291605 48 H 7.932582 7.349218 6.310224 8.009614 11.864292 41 42 43 44 45 41 H 0.000000 42 H 6.041446 0.000000 43 H 10.463959 7.607129 0.000000 44 H 5.538928 4.166622 9.360796 0.000000 45 H 11.637316 9.365309 2.295179 10.335205 0.000000 46 H 8.426316 7.828591 4.766023 7.323525 4.294959 47 H 13.175718 11.237823 4.714516 11.497737 2.454782 48 H 10.460265 10.015563 6.315937 8.905138 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981895594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560737065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1514 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2901 1144. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000003533 -0.000002272 2 9 0.000000378 -0.000002311 -0.000000372 3 9 -0.000000282 0.000002015 0.000000490 4 8 -0.000000287 0.000001611 0.000000600 5 7 0.000000354 -0.000000927 0.000003436 6 7 0.000000129 -0.000000384 -0.000001766 7 7 -0.000000030 0.000000654 0.000004207 8 7 0.000000226 -0.000000773 0.000005706 9 7 -0.000000267 0.000001950 -0.000000626 10 6 0.000000083 0.000000228 0.000000057 11 6 0.000000109 -0.000000560 -0.000001803 12 6 0.000000238 -0.000001207 0.000001616 13 6 -0.000000110 0.000000668 0.000000151 14 6 -0.000000303 0.000001160 -0.000003111 15 6 0.000000035 -0.000001123 -0.000001790 16 6 -0.000000038 -0.000000598 -0.000000036 17 6 -0.000000407 0.000002408 0.000000625 18 6 0.000000156 -0.000001538 -0.000001723 19 6 0.000000126 -0.000000143 0.000000120 20 6 -0.000000488 0.000002869 0.000000702 21 6 0.000000339 -0.000001689 0.000004146 22 6 0.000000555 -0.000003306 -0.000002174 23 6 -0.000000347 0.000001611 0.000000330 24 6 0.000000135 -0.000000801 -0.000001526 25 6 -0.000000029 0.000000674 0.000005610 26 6 0.000000301 -0.000001788 -0.000002009 27 6 -0.000000180 0.000000923 -0.000000922 28 6 0.000000167 -0.000001072 -0.000001782 29 6 -0.000000232 0.000001599 -0.000000556 30 6 -0.000000078 0.000000646 -0.000001136 31 6 -0.000000458 0.000001300 -0.000000682 32 1 0.000000146 -0.000001366 -0.000002194 33 1 0.000000314 -0.000001510 0.000001651 34 1 0.000000493 -0.000002592 0.000001087 35 1 -0.000000441 0.000002210 -0.000002746 36 1 -0.000000379 0.000001769 -0.000003033 37 1 -0.000000216 0.000000723 -0.000004472 38 1 -0.000000312 0.000001777 0.000001944 39 1 -0.000000556 0.000003405 0.000000810 40 1 0.000000190 -0.000001179 -0.000000198 41 1 -0.000000742 0.000004243 0.000000954 42 1 0.000000597 -0.000002878 0.000003764 43 1 0.000000711 -0.000004429 -0.000002390 44 1 -0.000000123 0.000001646 0.000006622 45 1 0.000000468 -0.000003078 -0.000002655 46 1 -0.000000305 0.000001631 -0.000000463 47 1 0.000000266 -0.000001834 -0.000002176 48 1 -0.000000517 0.000002900 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000045 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -2.73D-12 DEPred=-5.49D-11 R= 4.97D-02 Trust test= 4.97D-02 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.75176548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67608130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.003348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700898 2.596248 2 9 0 -3.549673 -1.000734 1.766275 3 9 0 -6.991793 -0.957077 -1.399284 4 8 0 -0.814825 0.236770 -1.265394 5 7 0 -2.119572 2.019195 0.700769 6 7 0 1.555877 -1.052530 0.249818 7 7 0 -1.849177 2.725833 -0.421476 8 7 0 -3.659161 3.572178 0.623350 9 7 0 8.633502 0.989684 -1.670670 10 6 0 -1.514224 -0.222248 -0.134408 11 6 0 -0.878660 -1.580658 0.289014 12 6 0 -1.367552 0.817612 1.004268 13 6 0 -2.998776 -0.433039 -0.467700 14 6 0 -0.819002 -2.561788 -0.886265 15 6 0 0.489606 -1.408124 0.897898 16 6 0 -3.943030 -0.806587 0.487184 17 6 0 -3.470918 -0.247093 -1.766972 18 6 0 2.659172 -0.984102 1.074750 19 6 0 -5.286095 -0.988985 0.207899 20 6 0 -4.810050 -0.419453 -2.100331 21 6 0 -3.204233 2.529794 1.300474 22 6 0 2.417778 -1.300094 2.383187 23 6 0 -5.695330 -0.787499 -1.100850 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799531 3.644632 -0.422029 26 6 0 5.152424 -0.726669 1.207251 27 6 0 3.990773 -0.017015 -0.785929 28 6 0 6.357907 -0.324136 0.655488 29 6 0 5.190847 0.387021 -1.349284 30 6 0 6.380029 0.235817 -0.627370 31 6 0 7.626265 0.652449 -1.204461 32 1 0 -1.530054 -1.997429 1.061948 33 1 0 -0.313454 1.081790 1.108051 34 1 0 -1.735765 0.429447 1.952767 35 1 0 -0.160518 -2.178909 -1.666708 36 1 0 -1.815209 -2.714694 -1.308029 37 1 0 -0.436363 -3.526943 -0.546324 38 1 0 -1.012989 1.183515 -1.365898 39 1 0 -2.758180 0.034111 -2.532324 40 1 0 -5.982967 -1.275836 0.984923 41 1 0 -5.163928 -0.272671 -3.113428 42 1 0 -3.613656 2.120706 2.212679 43 1 0 3.102711 -1.306903 3.218038 44 1 0 -2.867071 4.390573 -1.200684 45 1 0 5.152888 -1.174240 2.194818 46 1 0 3.064530 0.097277 -1.336283 47 1 0 7.280873 -0.447174 1.210437 48 1 0 5.210540 0.819895 -2.342979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599737 4.266360 6.292704 0.000000 5 N 5.073791 3.507202 6.083333 2.957229 0.000000 6 N 2.560109 5.326252 8.705820 3.094897 4.811213 7 N 5.960543 4.643840 6.400503 2.824450 1.353472 8 N 7.159368 4.714848 5.975921 4.773107 2.188169 9 N 9.347972 12.814215 15.748440 9.486939 11.059485 10 C 3.851023 2.891659 5.669537 1.406764 2.467394 11 C 2.834447 3.106915 6.372565 2.392343 3.829928 12 C 3.663082 2.940866 6.368569 2.407125 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855130 14 C 3.920838 4.114538 6.398565 2.824126 5.019518 15 C 1.745011 4.151604 7.839120 3.014473 4.311981 16 C 5.234335 1.352219 3.588365 3.734407 3.369816 17 C 6.251444 3.613587 3.610516 2.746004 3.612747 18 C 2.534319 6.247259 9.963067 4.362965 5.656505 19 C 6.542722 2.333202 2.343813 4.864702 4.395331 20 C 7.400210 4.108172 2.353828 4.133953 4.586048 21 C 5.943043 3.577839 5.813138 4.189381 1.340465 22 C 1.715535 6.006719 10.147155 5.111147 5.868199 23 C 7.497854 3.587439 1.341132 4.989542 4.889724 24 C 3.981576 7.622254 11.115916 5.148987 6.607326 25 C 7.097819 5.189491 6.301255 4.032846 2.089274 26 C 4.705541 8.724341 12.422927 6.530716 7.789623 27 C 4.968967 8.021208 11.039777 4.836121 6.610049 28 C 6.079533 9.992587 13.521730 7.446643 8.795505 29 C 6.287214 9.382392 12.256664 6.008137 7.765883 30 C 6.759385 10.288712 13.447099 7.223088 8.785648 31 C 8.190408 11.681605 14.707690 8.451539 10.023934 32 H 2.775223 2.359733 6.080344 3.304500 4.075690 33 H 3.334315 3.904265 7.419158 2.568788 2.075252 34 H 3.346368 2.317425 6.386276 3.352882 2.059637 35 H 4.388039 4.965867 6.944832 2.534694 5.202587 36 H 4.787515 3.923948 5.467592 3.116685 5.151467 37 H 3.827479 4.628450 7.092631 3.850433 5.928582 38 H 5.212863 4.584345 6.350539 0.972470 2.488775 39 H 6.458631 4.491694 4.493296 2.328692 3.847242 40 H 6.949121 2.570430 2.608405 5.836231 5.085645 41 H 8.353038 5.191087 2.597650 4.752837 5.391553 42 H 5.823251 3.153849 5.825018 4.845582 2.128019 43 H 2.452409 6.815832 11.105901 6.150706 6.683698 44 H 8.043812 6.191525 6.756488 4.633571 3.130130 45 H 4.439174 8.714834 12.667202 7.041138 8.082010 46 H 4.898317 7.387772 10.111639 3.882509 5.892220 47 H 6.780116 10.858919 14.518251 8.493400 9.731963 48 H 7.108274 9.845912 12.367097 6.148678 8.027033 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980262 2.254773 0.000000 9 N 7.612601 10.698656 12.768765 0.000000 10 C 3.203516 2.980903 4.424095 10.334660 0.000000 11 C 2.491471 4.471305 5.864698 10.046305 1.558366 12 C 3.551486 2.430230 3.603360 10.354031 1.549000 13 C 4.652253 3.361873 4.203363 11.780541 1.536038 14 C 3.034567 5.407054 6.926109 10.128084 2.553835 15 C 1.297454 4.929529 6.487761 8.869615 2.547015 16 C 5.509520 4.205696 4.390069 12.886120 2.574283 17 C 5.475842 3.643995 4.509535 12.167821 2.548439 18 C 1.379295 6.027232 7.802870 6.864821 4.411317 19 C 6.842395 5.099843 4.860424 14.184475 3.864205 20 C 6.815351 4.634453 4.967505 13.524029 3.842684 21 C 6.049427 2.199936 1.323639 12.301691 3.533943 22 C 2.314179 6.502394 7.985314 7.766084 4.791729 23 C 7.380687 5.253375 5.111324 14.449862 4.328415 24 C 2.458250 6.739022 8.670070 5.389328 5.516182 25 C 6.440829 1.321879 1.355371 11.803478 4.085034 26 C 3.736043 7.974643 9.821662 4.831790 6.818994 27 C 2.841441 6.462280 8.566788 4.832301 5.547215 28 C 4.873872 8.821473 10.748207 3.509339 7.912317 29 C 4.224032 7.476150 9.610367 3.509752 6.841426 30 C 5.069689 8.600140 10.652743 2.595174 7.922882 31 C 6.470819 9.731186 11.799430 1.160001 9.244384 32 H 3.327966 4.961007 5.978795 10.940197 2.140744 33 H 2.964165 2.720437 4.198896 9.368980 2.164732 34 H 3.991390 3.305040 3.917085 10.998403 2.197746 35 H 2.808526 5.334667 7.110546 9.347448 2.830015 36 H 4.068648 5.512392 6.830457 11.091865 2.771330 37 H 3.274994 6.411618 7.883659 10.194436 3.500353 38 H 3.769550 1.992458 4.082284 9.653250 1.934935 39 H 5.247112 3.539398 4.825760 11.464117 2.713513 40 H 7.577890 5.922798 5.388325 15.027505 4.725740 41 H 7.554825 5.217778 5.568724 13.929974 4.711417 42 H 6.375446 3.227746 2.152861 12.897771 3.925031 43 H 3.356744 7.350525 8.732740 7.730681 5.807878 44 H 7.161968 2.101102 2.150413 12.002088 4.923947 45 H 4.091006 8.431161 10.131644 5.633759 7.126146 46 H 2.472612 5.647184 7.818127 5.649925 4.744637 47 H 5.836508 9.802496 11.669798 3.492126 8.900164 48 H 4.856453 7.560712 9.749141 3.492492 7.154459 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870975 2.495322 0.000000 16 C 3.166831 3.088444 1.393901 3.837531 4.492081 17 C 3.567251 3.638340 1.394849 3.628515 4.912767 18 C 3.672808 4.411989 5.890263 4.293294 2.217677 19 C 4.447712 4.387822 2.448947 4.860640 5.831852 20 C 4.744807 4.797881 2.438521 4.689565 6.168727 21 C 4.829820 2.528380 3.456448 6.032857 5.414214 22 C 3.915454 4.551353 6.182103 4.770528 2.436309 23 C 5.075543 5.073221 2.792477 5.193528 6.529441 24 C 4.941083 5.523951 7.021228 5.352804 3.585983 25 C 5.612396 3.475188 4.082792 6.531284 6.171788 26 C 6.160068 6.703438 8.326688 6.588505 4.722495 27 C 5.226076 5.710783 7.009147 5.442415 4.126576 28 C 7.353983 7.817157 9.424486 7.674120 5.972500 29 C 6.587466 6.981204 8.277657 6.710302 5.511265 30 C 7.538429 7.938875 9.403980 7.727851 6.302862 31 C 8.919136 9.262532 10.705727 9.041853 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184320 2.624640 34 H 2.746493 1.088993 2.863170 4.224695 3.072734 35 H 2.167598 4.191679 3.541382 1.090545 2.755717 36 H 2.171107 4.245503 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224505 2.424312 2.713551 3.780870 3.754884 39 H 3.755000 3.880103 2.130443 3.634366 4.939086 40 H 5.160538 5.068033 3.424298 5.641059 6.474509 41 H 5.625919 5.705840 3.422496 5.392467 7.024417 42 H 4.988064 2.864140 3.752882 6.272105 5.569385 43 H 4.950297 5.421954 7.181674 5.813766 3.495943 44 H 6.467502 4.458298 4.880763 7.254569 7.021126 45 H 6.338520 6.921056 8.607439 6.861620 4.845917 46 H 4.583209 5.063635 6.148117 4.728104 3.726665 47 H 8.289257 8.742850 10.415734 8.629932 6.866033 48 H 7.054672 7.380742 8.513482 7.064926 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512649 4.146257 6.839440 4.231983 4.779350 22 C 6.655694 7.280754 1.367527 8.011138 8.550963 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900716 7.769913 1.475711 9.254221 9.142749 25 C 4.684828 4.171949 7.311837 5.296246 4.834840 26 C 9.124263 9.134442 2.510006 10.489528 10.501684 27 C 8.074000 7.529424 2.484058 9.380443 8.907531 28 C 10.313603 10.123244 3.780473 11.671553 11.503343 29 C 9.392818 8.694984 3.763681 10.681036 10.061433 30 C 10.435248 9.928397 4.269682 11.759944 11.305612 31 C 11.782998 11.147784 5.704832 13.092674 12.514532 32 H 2.751529 3.851418 4.310060 3.981734 4.821658 33 H 4.138269 4.472278 3.620155 5.461277 5.724231 34 H 2.923651 4.159919 4.699416 4.202542 5.157467 35 H 4.563980 3.834151 4.110208 5.585840 4.990176 36 H 3.375098 3.006835 5.356554 4.162110 3.855509 37 H 4.556884 4.632055 4.321604 5.525395 5.585747 38 H 3.997445 2.872093 4.913257 5.045398 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413923 4.632977 7.091057 4.060342 5.146438 43 H 7.573001 8.317820 2.212377 8.918188 9.575197 44 H 5.569296 4.710972 8.037667 6.064275 5.265063 45 H 9.262122 9.535482 2.740314 10.628007 10.875576 46 H 7.297116 6.558671 2.673345 8.561390 7.928416 47 H 11.252923 11.158226 4.654763 12.618531 12.536043 48 H 9.718184 8.765727 4.630847 10.952551 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888201 0.000000 23 C 4.793366 8.844422 0.000000 24 C 7.843508 2.537864 9.783526 0.000000 25 C 2.091331 7.716208 5.337625 8.016053 0.000000 26 C 8.969223 3.031490 11.090753 1.400543 9.219350 27 C 7.912485 3.763496 9.721801 1.400290 7.723232 28 C 9.999772 4.411582 12.189338 2.421708 10.038468 29 C 9.060357 4.946474 10.952172 2.422041 8.678593 30 C 10.041762 5.207870 12.127888 2.794155 9.794208 31 C 11.273811 6.619062 13.399593 4.229327 10.874860 32 H 4.832755 4.221058 4.846767 5.693994 5.970479 33 H 3.238881 3.841740 6.110489 4.618071 3.884570 34 H 2.644493 4.519789 5.146231 5.958065 4.136263 35 H 6.343521 4.880735 5.735012 4.918797 6.513620 36 H 6.019828 5.791748 4.337320 6.413450 6.495761 37 H 6.910560 4.656932 5.955568 5.393415 7.551921 38 H 3.704532 5.656334 5.087187 5.589051 3.184292 39 H 4.595404 7.261742 3.369127 7.389945 4.182215 40 H 4.722685 8.516352 2.161401 9.973853 6.027005 41 H 5.583614 9.420756 2.144272 9.812070 5.308414 42 H 1.080324 6.936075 4.875500 8.214223 3.150689 43 H 7.627243 1.079887 9.814688 2.942652 8.520813 44 H 3.135597 8.553213 5.900970 8.606021 1.080414 45 H 9.184835 2.744476 11.344375 2.162215 9.659730 46 H 7.222673 4.025592 8.807576 2.146609 6.914245 47 H 10.899903 5.074693 13.184829 3.404348 11.001017 48 H 9.327749 5.884770 11.093448 3.405004 8.708066 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149489 8.073726 7.527958 8.391102 33 H 5.758141 4.829172 6.832898 6.067827 6.966353 34 H 7.024212 6.363413 8.231546 7.673546 8.518258 35 H 6.212568 4.762645 7.163983 5.943221 7.049106 36 H 7.669862 6.423355 8.738993 7.662060 8.736746 37 H 6.492388 5.654781 7.606868 6.901402 7.786407 38 H 6.948541 5.178346 7.790322 6.254779 7.490012 39 H 8.782987 6.971433 9.664033 8.044325 9.336830 40 H 11.151141 10.207646 12.381900 11.535499 12.558991 41 H 11.193815 9.449401 12.122709 10.524675 11.819560 42 H 9.271601 8.449192 10.384323 9.654663 10.558998 43 H 2.929379 4.299328 4.257793 5.300012 5.282799 44 H 9.813084 8.162651 10.524927 8.998920 10.153795 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280772 3.311167 0.000000 34 H 9.882582 2.593377 1.778220 0.000000 35 H 8.298449 3.058451 4.284254 4.731335 0.000000 36 H 10.024461 2.492503 4.744048 4.530422 1.775870 37 H 9.105297 2.474290 4.898212 4.856638 1.774414 38 H 8.657067 4.034873 2.572959 3.479162 3.481823 39 H 10.487243 4.307463 4.508508 4.617106 3.520596 40 H 13.918437 4.511659 6.141412 4.677973 6.461238 41 H 12.964916 5.797723 6.571343 6.157240 5.546247 42 H 11.839276 4.756534 3.631926 2.540548 6.742440 43 H 6.622696 5.156361 4.672053 5.294022 5.938839 44 H 11.139286 6.907510 4.774858 5.187931 7.120442 45 H 4.583611 6.828085 6.012622 7.077001 6.644775 46 H 4.597285 5.590126 4.284251 5.828467 3.961204 47 H 2.675854 8.947501 7.747387 9.089515 8.164017 48 H 2.675816 8.060176 6.518642 8.176615 6.188573 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815872 0.000000 39 H 3.153414 4.692136 2.393193 0.000000 40 H 4.969723 6.178756 6.022911 4.948357 0.000000 41 H 4.520715 6.287304 4.733354 2.493877 4.298097 42 H 6.245870 7.042957 4.521948 5.253644 4.319435 43 H 6.830307 5.623526 6.644821 8.319557 9.356138 44 H 7.183506 8.308044 3.708117 4.556740 6.825971 45 H 7.949673 6.654983 7.500383 9.294675 11.201850 46 H 5.632036 5.100516 4.219828 5.944615 9.440902 47 H 9.706854 8.492756 8.836560 10.724853 13.291613 48 H 7.932565 7.349182 6.310247 8.009607 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463958 7.607157 0.000000 44 H 5.538951 4.166622 9.360803 0.000000 45 H 11.637311 9.365323 2.295170 10.335198 0.000000 46 H 8.426305 7.828637 4.766028 7.323569 4.294959 47 H 13.175710 11.237849 4.714513 11.497742 2.454781 48 H 10.460252 10.015616 6.315942 8.905188 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972081620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550923204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2590. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2390 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2590. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3507 2981. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000003497 -0.000002485 2 9 0.000000382 -0.000002249 -0.000000508 3 9 -0.000000392 0.000002052 0.000000486 4 8 -0.000000299 0.000001768 0.000000639 5 7 0.000000252 -0.000000886 0.000003094 6 7 -0.000000052 -0.000000430 -0.000001409 7 7 0.000000000 0.000000468 0.000003991 8 7 0.000000238 -0.000000714 0.000005739 9 7 -0.000000363 0.000001987 -0.000000565 10 6 -0.000000039 0.000000047 0.000000345 11 6 0.000000150 -0.000000280 -0.000001632 12 6 0.000000257 -0.000001388 0.000001433 13 6 -0.000000148 0.000000728 0.000000078 14 6 -0.000000265 0.000001096 -0.000003135 15 6 0.000000295 -0.000001369 -0.000001875 16 6 0.000000186 -0.000000620 0.000000236 17 6 -0.000000398 0.000002437 0.000000635 18 6 0.000000154 -0.000001538 -0.000002113 19 6 0.000000009 -0.000000146 0.000000037 20 6 -0.000000534 0.000002899 0.000000696 21 6 0.000000409 -0.000001614 0.000004348 22 6 0.000000603 -0.000003230 -0.000002083 23 6 -0.000000212 0.000001609 0.000000293 24 6 0.000000135 -0.000000822 -0.000001584 25 6 0.000000071 0.000000446 0.000005784 26 6 0.000000310 -0.000001786 -0.000002096 27 6 -0.000000185 0.000000932 -0.000000859 28 6 0.000000104 -0.000001131 -0.000001768 29 6 -0.000000330 0.000001613 -0.000000498 30 6 -0.000000074 0.000000673 -0.000001112 31 6 -0.000000275 0.000001295 -0.000000782 32 1 0.000000206 -0.000001369 -0.000002207 33 1 0.000000245 -0.000001489 0.000001610 34 1 0.000000472 -0.000002589 0.000001087 35 1 -0.000000445 0.000002177 -0.000002720 36 1 -0.000000386 0.000001751 -0.000003070 37 1 -0.000000226 0.000000708 -0.000004482 38 1 -0.000000244 0.000001911 0.000001910 39 1 -0.000000599 0.000003395 0.000000808 40 1 0.000000192 -0.000001173 -0.000000172 41 1 -0.000000734 0.000004263 0.000000975 42 1 0.000000562 -0.000002824 0.000003845 43 1 0.000000783 -0.000004370 -0.000002268 44 1 -0.000000158 0.000001631 0.000006610 45 1 0.000000490 -0.000003149 -0.000002638 46 1 -0.000000286 0.000001675 -0.000000434 47 1 0.000000288 -0.000001876 -0.000002187 48 1 -0.000000522 0.000002978 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006610 RMS 0.000001829 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 0.000000077 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 1.55D-11 DEPred=-1.00D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.39064053D-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= 2.67608119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 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D103 0.00931 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00001 -0.00001 3.13284 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.799564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763374 -1.700933 2.596238 2 9 0 -3.549653 -1.000723 1.766285 3 9 0 -6.991815 -0.957028 -1.399228 4 8 0 -0.814827 0.236727 -1.265425 5 7 0 -2.119537 2.019184 0.700733 6 7 0 1.555870 -1.052553 0.249813 7 7 0 -1.849157 2.725799 -0.421531 8 7 0 -3.659101 3.572192 0.623327 9 7 0 8.633478 0.989777 -1.670621 10 6 0 -1.514219 -0.222273 -0.134427 11 6 0 -0.878666 -1.580685 0.289004 12 6 0 -1.367525 0.817597 1.004236 13 6 0 -2.998777 -0.433049 -0.467701 14 6 0 -0.819015 -2.561824 -0.886269 15 6 0 0.489600 -1.408156 0.897888 16 6 0 -3.943024 -0.806578 0.487198 17 6 0 -3.470934 -0.247102 -1.766968 18 6 0 2.659163 -0.984121 1.074747 19 6 0 -5.286096 -0.988957 0.207932 20 6 0 -4.810073 -0.419443 -2.100308 21 6 0 -3.204172 2.529813 1.300458 22 6 0 2.417768 -1.300119 2.383183 23 6 0 -5.695345 -0.787470 -1.100813 24 6 0 3.954241 -0.573957 0.498325 25 6 0 -2.799496 3.644614 -0.422074 26 6 0 5.152416 -0.726696 1.207245 27 6 0 3.990756 -0.016970 -0.785904 28 6 0 6.357896 -0.324140 0.655494 29 6 0 5.190827 0.387088 -1.349248 30 6 0 6.380012 0.235860 -0.627344 31 6 0 7.626245 0.652520 -1.204422 32 1 0 -1.530063 -1.997446 1.061940 33 1 0 -0.313423 1.081765 1.108005 34 1 0 -1.735733 0.429445 1.952744 35 1 0 -0.160523 -2.178958 -1.666711 36 1 0 -1.815222 -2.714719 -1.308037 37 1 0 -0.436390 -3.526982 -0.546321 38 1 0 -1.012982 1.183474 -1.365936 39 1 0 -2.758201 0.034088 -2.532330 40 1 0 -5.982962 -1.275792 0.984966 41 1 0 -5.163963 -0.272659 -3.113400 42 1 0 -3.613580 2.120747 2.212681 43 1 0 3.102699 -1.306923 3.218036 44 1 0 -2.867044 4.390542 -1.200741 45 1 0 5.152883 -1.174306 2.194795 46 1 0 3.064510 0.097341 -1.336250 47 1 0 7.280864 -0.447198 1.210433 48 1 0 5.210515 0.820000 -2.342927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755575 4.676628 0.000000 4 O 4.599749 4.266359 6.292705 0.000000 5 N 5.073794 3.507202 6.083318 2.957228 0.000000 6 N 2.560109 5.326232 8.705825 3.094899 4.811187 7 N 5.960555 4.643834 6.400471 2.824443 1.353472 8 N 7.159365 4.714857 5.975914 4.773112 2.188168 9 N 9.347970 12.814176 15.748444 9.486925 11.059401 10 C 3.851025 2.891657 5.669537 1.406765 2.467393 11 C 2.834446 3.106910 6.372571 2.392345 3.829927 12 C 3.663085 2.940866 6.368561 2.407124 1.449637 13 C 5.014881 2.369896 4.133600 2.419628 2.855126 14 C 3.920834 4.114542 6.398590 2.824122 5.019518 15 C 1.745010 4.151588 7.839121 3.014481 4.311975 16 C 5.234320 1.352218 3.588365 3.734407 3.369812 17 C 6.251444 3.613587 3.610516 2.746004 3.612737 18 C 2.534318 6.247232 9.963065 4.362968 5.656475 19 C 6.542706 2.333202 2.343813 4.864702 4.395322 20 C 7.400208 4.108172 2.353828 4.133954 4.586034 21 C 5.943036 3.577853 5.813140 4.189387 1.340465 22 C 1.715536 6.006689 10.147147 5.111155 5.868181 23 C 7.497843 3.587439 1.341132 4.989543 4.889711 24 C 3.981576 7.622223 11.115916 5.148984 6.607279 25 C 7.097826 5.189490 6.301228 4.032846 2.089274 26 C 4.705541 8.724312 12.422926 6.530717 7.789590 27 C 4.968964 8.021172 11.039780 4.836107 6.609969 28 C 6.079533 9.992555 13.521731 7.446641 8.795458 29 C 6.287212 9.382354 12.256668 6.008121 7.765796 30 C 6.759384 10.288676 13.447102 7.223078 8.785577 31 C 8.190406 11.681567 14.707694 8.451527 10.023854 32 H 2.775220 2.359725 6.080341 3.304500 4.075692 33 H 3.334328 3.904264 7.419151 2.568787 2.075252 34 H 3.346361 2.317425 6.386268 3.352882 2.059637 35 H 4.388032 4.965874 6.944869 2.534695 5.202588 36 H 4.787513 3.923963 5.467623 3.116671 5.151466 37 H 3.827475 4.628448 7.092651 3.850433 5.928582 38 H 5.212875 4.584345 6.350535 0.972470 2.488773 39 H 6.458637 4.491694 4.493297 2.328693 3.847232 40 H 6.949100 2.570431 2.608405 5.836231 5.085637 41 H 8.353039 5.191088 2.597650 4.752838 5.391538 42 H 5.823237 3.153876 5.825037 4.845593 2.128019 43 H 2.452410 6.815800 11.105888 6.150715 6.683678 44 H 8.043821 6.191521 6.756452 4.633569 3.130129 45 H 4.439176 8.714809 12.667198 7.041144 8.081998 46 H 4.898314 7.387734 10.111643 3.882486 5.892124 47 H 6.780116 10.858889 14.518251 8.493400 9.731925 48 H 7.108271 9.845872 12.367104 6.148656 8.026928 6 7 8 9 10 6 N 0.000000 7 N 5.130386 0.000000 8 N 6.980236 2.254773 0.000000 9 N 7.612602 10.698582 12.768656 0.000000 10 C 3.203506 2.980896 4.424101 10.334637 0.000000 11 C 2.491471 4.471300 5.864702 10.046307 1.558366 12 C 3.551458 2.430230 3.603360 10.353964 1.549000 13 C 4.652250 3.361857 4.203370 11.780527 1.536038 14 C 3.034578 5.407045 6.926118 10.128115 2.553835 15 C 1.297454 4.929528 6.487755 8.869616 2.547015 16 C 5.509510 4.205681 4.390076 12.886097 2.574282 17 C 5.475849 3.643968 4.509537 12.167825 2.548439 18 C 1.379295 6.027215 7.802835 6.864821 4.411307 19 C 6.842390 5.099822 4.860426 14.184460 3.864204 20 C 6.815360 4.634421 4.967502 13.524038 3.842684 21 C 6.049397 2.199937 1.323639 12.301585 3.533951 22 C 2.314179 6.502391 7.985289 7.766081 4.791725 23 C 7.380690 5.253346 5.111320 14.449861 4.328414 24 C 2.458250 6.738988 8.670014 5.389328 5.516168 25 C 6.440810 1.321879 1.355371 11.803387 4.085033 26 C 3.736040 7.974626 9.821620 4.831790 6.818984 27 C 2.841445 6.462209 8.566698 4.832301 5.547190 28 C 4.873870 8.821442 10.748147 3.509340 7.912303 29 C 4.224035 7.476070 9.610263 3.509752 6.841400 30 C 5.069690 8.600081 10.652656 2.595174 7.922861 31 C 6.470821 9.731118 11.799330 1.160001 9.244362 32 H 3.327966 4.961003 5.978800 10.940199 2.140744 33 H 2.964130 2.720443 4.198892 9.368899 2.164731 34 H 3.991358 3.305040 3.917084 10.998331 2.197745 35 H 2.808533 5.334660 7.110558 9.347479 2.830019 36 H 4.068655 5.512375 6.830469 11.091893 2.771327 37 H 3.275016 6.411611 7.883667 10.194492 3.500354 38 H 3.769545 1.992450 4.082289 9.653215 1.934936 39 H 5.247125 3.539371 4.825761 11.464129 2.713513 40 H 7.577881 5.922779 5.388327 15.027484 4.725739 41 H 7.554839 5.217744 5.568718 13.929995 4.711417 42 H 6.375414 3.227747 2.152860 12.897657 3.925044 43 H 3.356744 7.350522 8.732709 7.730674 5.807874 44 H 7.161953 2.101102 2.150413 12.002000 4.923944 45 H 4.091000 8.431166 10.131624 5.633760 7.126141 46 H 2.472619 5.647090 7.818022 5.649925 4.744606 47 H 5.836505 9.802475 11.669748 3.492126 8.900153 48 H 4.856458 7.560609 9.749016 3.492491 7.154429 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532142 3.910928 3.075426 0.000000 15 C 1.507534 2.900724 3.870974 2.495324 0.000000 16 C 3.166831 3.088441 1.393901 3.837543 4.492073 17 C 3.567256 3.638335 1.394849 3.628532 4.912773 18 C 3.672808 4.411958 5.890256 4.293304 2.217677 19 C 4.447713 4.387817 2.448947 4.860658 5.831846 20 C 4.744814 4.797874 2.438521 4.689588 6.168733 21 C 4.829825 2.528380 3.456461 6.032869 5.414205 22 C 3.915454 4.551336 6.182096 4.770532 2.436309 23 C 5.075548 5.073214 2.792476 5.193550 6.529442 24 C 4.941083 5.523908 7.021219 5.352820 3.585983 25 C 5.612395 3.475188 4.082784 6.531283 6.171786 26 C 6.160065 6.703407 8.326681 6.588511 4.722493 27 C 5.226079 5.710715 7.009133 5.442449 4.126578 28 C 7.353982 7.817116 9.424476 7.674133 5.972499 29 C 6.587469 6.981132 8.277643 6.710338 5.511267 30 C 7.538431 7.938816 9.403968 7.727876 6.302863 31 C 8.919139 9.262468 10.705714 9.041883 7.719961 32 H 1.093361 2.820322 2.635196 2.149332 2.110264 33 H 2.842341 1.091642 3.462461 4.184315 2.624634 34 H 2.746492 1.088993 2.863168 4.224696 3.072719 35 H 2.167598 4.191676 3.541399 1.090545 2.755715 36 H 2.171108 4.245502 2.704253 1.092563 3.447523 37 H 2.163665 4.706018 4.018013 1.092473 2.726283 38 H 3.224507 2.424310 2.713550 3.780868 3.754890 39 H 3.755006 3.880099 2.130443 3.634380 4.939097 40 H 5.160539 5.068028 3.424298 5.641077 6.474501 41 H 5.625927 5.705833 3.422496 5.392491 7.024426 42 H 4.988075 2.864141 3.752906 6.272125 5.569374 43 H 4.950297 5.421936 7.181666 5.813771 3.495943 44 H 6.467499 4.458298 4.880751 7.254565 7.021126 45 H 6.338515 6.921042 8.607434 6.861613 4.845912 46 H 4.583215 5.063553 6.148100 4.728150 3.726668 47 H 8.289255 8.742817 10.415726 8.629939 6.866032 48 H 7.054678 7.380658 8.513465 7.064971 6.144478 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630657 6.796811 0.000000 19 C 1.383869 2.783054 7.992405 0.000000 20 C 2.756236 1.390723 8.135682 2.424647 0.000000 21 C 3.512662 4.146265 6.839399 4.231992 4.779355 22 C 6.655676 7.280756 1.367527 8.011121 8.550963 23 C 2.364904 2.384065 8.635366 1.385964 1.384970 24 C 7.900698 7.769917 1.475711 9.254209 9.142755 25 C 4.684820 4.171932 7.311814 5.296231 4.834816 26 C 9.124247 9.134447 2.510006 10.489515 10.501690 27 C 8.073979 7.529427 2.484057 9.380429 8.907538 28 C 10.313585 10.123248 3.780472 11.671540 11.503350 29 C 9.392796 8.694987 3.763680 10.681022 10.061441 30 C 10.435227 9.928401 4.269682 11.759929 11.305620 31 C 11.782977 11.147787 5.704832 13.092660 12.514540 32 H 2.751523 3.851416 4.310059 3.981729 4.821656 33 H 4.138266 4.472274 3.620119 5.461272 5.724225 34 H 2.923647 4.159915 4.699379 4.202536 5.157461 35 H 4.563997 3.834181 4.110214 5.585865 4.990212 36 H 3.375117 3.006848 5.356561 4.162137 3.855531 37 H 4.556890 4.632068 4.321626 5.525406 5.585766 38 H 3.997444 2.872090 4.913253 5.045396 4.186472 39 H 3.350832 1.082975 6.587533 3.865994 2.145347 40 H 2.151576 3.865440 8.647512 1.082441 3.409973 41 H 3.839279 2.163303 8.902138 3.399889 1.083115 42 H 3.413950 4.632997 7.091009 4.060368 5.146458 43 H 7.572981 8.317820 2.212377 8.918167 9.575195 44 H 5.569284 4.710949 8.037650 6.064254 5.265030 45 H 9.262108 9.535486 2.740313 10.627994 10.875579 46 H 7.297093 6.558673 2.673345 8.561376 7.928424 47 H 11.252906 11.158231 4.654762 12.618518 12.536049 48 H 9.718161 8.765729 4.630847 10.952536 10.099865 21 22 23 24 25 21 C 0.000000 22 C 6.888170 0.000000 23 C 4.793371 8.844413 0.000000 24 C 7.843449 2.537863 9.783524 0.000000 25 C 2.091330 7.716197 5.337602 8.016012 0.000000 26 C 8.969175 3.031491 11.090750 1.400543 9.219324 27 C 7.912395 3.763492 9.721800 1.400290 7.723153 28 C 9.999709 4.411582 12.189336 2.421708 10.038426 29 C 9.060256 4.946470 10.952172 2.422041 8.678502 30 C 10.041675 5.207867 12.127887 2.794155 9.794137 31 C 11.273713 6.619059 13.399592 4.229327 10.874777 32 H 4.832764 4.221056 4.846764 5.693994 5.970477 33 H 3.238875 3.841726 6.110483 4.618017 3.884571 34 H 2.644491 4.519761 5.146224 5.958016 4.136262 35 H 6.343533 4.880736 5.735045 4.918810 6.513623 36 H 6.019845 5.791753 4.337348 6.413463 6.495756 37 H 6.910569 4.656944 5.955586 5.393448 7.551920 38 H 3.704537 5.656339 5.087183 5.589037 3.184292 39 H 4.595410 7.261751 3.369127 7.389957 4.182199 40 H 4.722694 8.516330 2.161401 9.973836 6.026991 41 H 5.583616 9.420761 2.144272 9.812083 5.308386 42 H 1.080324 6.936033 4.875522 8.214156 3.150688 43 H 7.627206 1.079887 9.814676 2.942650 8.520800 44 H 3.135597 8.553209 5.900939 8.605987 1.080414 45 H 9.184809 2.744480 11.344370 2.162215 9.659728 46 H 7.222570 4.025587 8.807575 2.146609 6.914147 47 H 10.899848 5.074694 13.184826 3.404348 11.000985 48 H 9.327630 5.884765 11.093449 3.405004 8.707951 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149492 8.073725 7.527961 8.391104 33 H 5.758105 4.829085 6.832850 6.067738 6.966280 34 H 7.024174 6.363344 8.231499 7.673472 8.518194 35 H 6.212568 4.762681 7.163991 5.943259 7.049130 36 H 7.669866 6.423383 8.739003 7.662091 8.736768 37 H 6.492406 5.654839 7.606896 6.901464 7.786455 38 H 6.948535 5.178310 7.790310 6.254739 7.489984 39 H 8.782999 6.971444 9.664045 8.044336 9.336842 40 H 11.151123 10.207628 12.381881 11.535480 12.558972 41 H 11.193828 9.449418 12.122724 10.524694 11.819578 42 H 9.271543 8.449099 10.384249 9.654558 10.558902 43 H 2.929382 4.299321 4.257792 5.300004 5.282793 44 H 9.813066 8.162578 10.524892 8.998833 10.153729 45 H 1.084255 3.402137 2.131734 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797790 0.000000 33 H 8.280694 3.311175 0.000000 34 H 9.882514 2.593383 1.778221 0.000000 35 H 8.298478 3.058451 4.284243 4.731332 0.000000 36 H 10.024486 2.492505 4.744043 4.530428 1.775871 37 H 9.105351 2.474288 4.898210 4.856638 1.774414 38 H 8.657035 4.034874 2.572957 3.479161 3.481824 39 H 10.487255 4.307462 4.508504 4.617102 3.520624 40 H 13.918417 4.511654 6.141408 4.677968 6.461261 41 H 12.964936 5.797722 6.571336 6.157233 5.546287 42 H 11.839170 4.756550 3.631918 2.540547 6.742459 43 H 6.622690 5.156361 4.672040 5.293993 5.938840 44 H 11.139208 6.907506 4.774860 5.187930 7.120443 45 H 4.583611 6.828081 6.012610 7.076979 6.644761 46 H 4.597285 5.590129 4.284146 5.828387 3.961259 47 H 2.675854 8.947500 7.747349 9.089474 8.164018 48 H 2.675816 8.060181 6.518539 8.176532 6.188624 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980308 4.815872 0.000000 39 H 3.153417 4.692148 2.393189 0.000000 40 H 4.969751 6.178767 6.022909 4.948357 0.000000 41 H 4.520737 6.287325 4.733349 2.493878 4.298097 42 H 6.245901 7.042973 4.521956 5.253661 4.319460 43 H 6.830312 5.623539 6.644826 8.319565 9.356111 44 H 7.183493 8.308040 3.708115 4.556717 6.825951 45 H 7.949666 6.654981 7.500389 9.294686 11.201832 46 H 5.632074 5.100588 4.219776 5.944625 9.440884 47 H 9.706859 8.492777 8.836552 10.724865 13.291594 48 H 7.932605 7.349257 6.310194 8.009617 11.864280 41 42 43 44 45 41 H 0.000000 42 H 6.041458 0.000000 43 H 10.463961 7.607106 0.000000 44 H 5.538912 4.166621 9.360798 0.000000 45 H 11.637320 9.365285 2.295183 10.335204 0.000000 46 H 8.426324 7.828535 4.766019 7.323474 4.294959 47 H 13.175725 11.237782 4.714516 11.497719 2.454782 48 H 10.460274 10.015496 6.315932 8.905073 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627144 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8992244464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8571085848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000788 -0.000003588 -0.000002117 2 9 0.000000415 -0.000002323 -0.000000296 3 9 -0.000000266 0.000001999 0.000000480 4 8 -0.000000263 0.000001457 0.000000599 5 7 0.000000357 -0.000000879 0.000003483 6 7 0.000000020 -0.000000370 -0.000001916 7 7 -0.000000181 0.000000748 0.000004501 8 7 0.000000190 -0.000000669 0.000005756 9 7 -0.000000199 0.000001930 -0.000000651 10 6 0.000000005 0.000000424 -0.000000038 11 6 0.000000004 -0.000000625 -0.000001850 12 6 0.000000253 -0.000001245 0.000001720 13 6 -0.000000040 0.000000588 0.000000427 14 6 -0.000000295 0.000001312 -0.000002995 15 6 0.000000037 -0.000001034 -0.000001968 16 6 -0.000000032 -0.000000518 -0.000000340 17 6 -0.000000422 0.000002339 0.000000553 18 6 0.000000330 -0.000001569 -0.000001571 19 6 0.000000097 -0.000000178 0.000000094 20 6 -0.000000417 0.000002911 0.000000661 21 6 0.000000308 -0.000001829 0.000004127 22 6 0.000000437 -0.000003296 -0.000002225 23 6 -0.000000412 0.000001575 0.000000480 24 6 0.000000040 -0.000000777 -0.000001552 25 6 0.000000101 0.000000711 0.000005261 26 6 0.000000258 -0.000001811 -0.000001920 27 6 -0.000000145 0.000000836 -0.000000826 28 6 0.000000316 -0.000001016 -0.000001906 29 6 -0.000000219 0.000001664 -0.000000668 30 6 -0.000000106 0.000000568 -0.000001019 31 6 -0.000000546 0.000001321 -0.000000661 32 1 0.000000138 -0.000001399 -0.000002190 33 1 0.000000338 -0.000001519 0.000001659 34 1 0.000000503 -0.000002551 0.000001086 35 1 -0.000000432 0.000002198 -0.000002800 36 1 -0.000000356 0.000001773 -0.000003050 37 1 -0.000000210 0.000000712 -0.000004456 38 1 -0.000000345 0.000001706 0.000001953 39 1 -0.000000567 0.000003439 0.000000803 40 1 0.000000195 -0.000001166 -0.000000197 41 1 -0.000000716 0.000004243 0.000000939 42 1 0.000000641 -0.000002955 0.000003724 43 1 0.000000658 -0.000004452 -0.000002395 44 1 -0.000000140 0.000001676 0.000006638 45 1 0.000000489 -0.000003054 -0.000002690 46 1 -0.000000322 0.000001653 -0.000000488 47 1 0.000000235 -0.000001843 -0.000002170 48 1 -0.000000520 0.000002884 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000089 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -8.64D-12 DEPred=-3.80D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.46113646D-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= 2.67608137D-03 Quartic linear search produced a step of -0.42393. Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 0.00000 2.53311 R10 2.45183 0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 -0.00000 -0.00000 2.26769 A6 1.95220 -0.00000 0.00000 -0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89214 0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18404 -0.00000 -0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 0.00000 2.06024 A44 2.09035 0.00000 -0.00000 0.00000 -0.00000 2.09035 A45 2.00378 0.00000 -0.00000 0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 0.00000 2.20541 A48 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06626 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 -0.00000 0.00000 2.09691 A54 1.92753 0.00000 0.00000 -0.00000 0.00000 1.92753 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 0.00000 -0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 -0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 -0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 -0.00000 0.00000 2.10182 A71 2.07405 0.00000 -0.00000 0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 -0.00000 -0.00000 2.08851 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.451857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763379 -1.700920 2.596243 2 9 0 -3.549663 -1.000726 1.766281 3 9 0 -6.991804 -0.957054 -1.399254 4 8 0 -0.814827 0.236745 -1.265411 5 7 0 -2.119553 2.019190 0.700748 6 7 0 1.555873 -1.052541 0.249817 7 7 0 -1.849164 2.725816 -0.421507 8 7 0 -3.659127 3.572188 0.623334 9 7 0 8.633488 0.989736 -1.670644 10 6 0 -1.514221 -0.222261 -0.134417 11 6 0 -0.878664 -1.580672 0.289010 12 6 0 -1.367537 0.817605 1.004250 13 6 0 -2.998776 -0.433045 -0.467700 14 6 0 -0.819010 -2.561808 -0.886265 15 6 0 0.489602 -1.408141 0.897894 16 6 0 -3.943027 -0.806581 0.487192 17 6 0 -3.470927 -0.247100 -1.766970 18 6 0 2.659167 -0.984113 1.074749 19 6 0 -5.286096 -0.988970 0.207918 20 6 0 -4.810062 -0.419451 -2.100319 21 6 0 -3.204200 2.529806 1.300462 22 6 0 2.417773 -1.300111 2.383185 23 6 0 -5.695338 -0.787485 -1.100830 24 6 0 3.954246 -0.573956 0.498323 25 6 0 -2.799510 3.644624 -0.422056 26 6 0 5.152420 -0.726689 1.207246 27 6 0 3.990762 -0.016984 -0.785912 28 6 0 6.357902 -0.324143 0.655488 29 6 0 5.190835 0.387064 -1.349262 30 6 0 6.380019 0.235842 -0.627355 31 6 0 7.626253 0.652489 -1.204440 32 1 0 -1.530059 -1.997437 1.061945 33 1 0 -0.313437 1.081777 1.108026 34 1 0 -1.735749 0.429448 1.952754 35 1 0 -0.160521 -2.178936 -1.666708 36 1 0 -1.815216 -2.714708 -1.308031 37 1 0 -0.436378 -3.526964 -0.546320 38 1 0 -1.012986 1.183492 -1.365920 39 1 0 -2.758191 0.034095 -2.532327 40 1 0 -5.982965 -1.275811 0.984947 41 1 0 -5.163946 -0.272669 -3.113413 42 1 0 -3.613616 2.120730 2.212677 43 1 0 3.102706 -1.306919 3.218036 44 1 0 -2.867053 4.390558 -1.200718 45 1 0 5.152887 -1.174286 2.194801 46 1 0 3.064516 0.097323 -1.336260 47 1 0 7.280869 -0.447196 1.210430 48 1 0 5.210524 0.819964 -2.342946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447633 0.000000 3 F 8.755581 4.676628 0.000000 4 O 4.599745 4.266360 6.292704 0.000000 5 N 5.073797 3.507203 6.083327 2.957229 0.000000 6 N 2.560109 5.326241 8.705821 3.094897 4.811198 7 N 5.960553 4.643838 6.400489 2.824447 1.353472 8 N 7.159371 4.714854 5.975921 4.773110 2.188169 9 N 9.347971 12.814194 15.748441 9.486931 11.059437 10 C 3.851026 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106912 6.372568 2.392344 3.829927 12 C 3.663088 2.940866 6.368565 2.407125 1.449637 13 C 5.014885 2.369896 4.133600 2.419628 2.855129 14 C 3.920834 4.114541 6.398577 2.824123 5.019518 15 C 1.745011 4.151596 7.839120 3.014478 4.311978 16 C 5.234329 1.352219 3.588365 3.734406 3.369815 17 C 6.251445 3.613587 3.610516 2.746003 3.612743 18 C 2.534319 6.247245 9.963065 4.362967 5.656489 19 C 6.542715 2.333202 2.343813 4.864702 4.395327 20 C 7.400210 4.108172 2.353828 4.133953 4.586042 21 C 5.943044 3.577847 5.813140 4.189384 1.340465 22 C 1.715536 6.006705 10.147151 5.111153 5.868192 23 C 7.497849 3.587439 1.341132 4.989542 4.889719 24 C 3.981576 7.622237 11.115915 5.148985 6.607300 25 C 7.097827 5.189492 6.301245 4.032847 2.089274 26 C 4.705541 8.724326 12.422926 6.530717 7.789607 27 C 4.968965 8.021188 11.039777 4.836112 6.610001 28 C 6.079533 9.992570 13.521730 7.446642 8.795481 29 C 6.287213 9.382370 12.256665 6.008127 7.765831 30 C 6.759384 10.288692 13.447099 7.223082 8.785608 31 C 8.190407 11.681584 14.707691 8.451531 10.023889 32 H 2.775221 2.359729 6.080341 3.304499 4.075691 33 H 3.334326 3.904264 7.419155 2.568789 2.075252 34 H 3.346369 2.317425 6.386271 3.352882 2.059637 35 H 4.388034 4.965871 6.944851 2.534693 5.202587 36 H 4.787512 3.923956 5.467607 3.116676 5.151466 37 H 3.827474 4.628450 7.092640 3.850432 5.928582 38 H 5.212872 4.584345 6.350537 0.972470 2.488775 39 H 6.458635 4.491694 4.493297 2.328692 3.847237 40 H 6.949111 2.570430 2.608405 5.836231 5.085642 41 H 8.353039 5.191087 2.597650 4.752837 5.391547 42 H 5.823248 3.153862 5.825028 4.845588 2.128019 43 H 2.452410 6.815817 11.105895 6.150712 6.683691 44 H 8.043821 6.191525 6.756474 4.633571 3.130130 45 H 4.439175 8.714822 12.667199 7.041142 8.082009 46 H 4.898315 7.387750 10.111640 3.882494 5.892160 47 H 6.780116 10.858904 14.518251 8.493401 9.731946 48 H 7.108272 9.845889 12.367099 6.148664 8.026969 6 7 8 9 10 6 N 0.000000 7 N 5.130393 0.000000 8 N 6.980247 2.254773 0.000000 9 N 7.612601 10.698613 12.768702 0.000000 10 C 3.203510 2.980900 4.424099 10.334647 0.000000 11 C 2.491471 4.471303 5.864701 10.046306 1.558366 12 C 3.551470 2.430230 3.603360 10.353994 1.549000 13 C 4.652250 3.361866 4.203368 11.780533 1.536038 14 C 3.034573 5.407050 6.926114 10.128101 2.553835 15 C 1.297454 4.929528 6.487758 8.869615 2.547015 16 C 5.509514 4.205690 4.390074 12.886107 2.574282 17 C 5.475844 3.643983 4.509538 12.167822 2.548439 18 C 1.379295 6.027222 7.802851 6.864821 4.411312 19 C 6.842392 5.099834 4.860428 14.184466 3.864204 20 C 6.815355 4.634439 4.967506 13.524033 3.842684 21 C 6.049410 2.199937 1.323639 12.301632 3.533947 22 C 2.314179 6.502395 7.985304 7.766082 4.791729 23 C 7.380688 5.253362 5.111325 14.449860 4.328414 24 C 2.458250 6.739003 8.670039 5.389328 5.516174 25 C 6.440817 1.321879 1.355371 11.803424 4.085034 26 C 3.736041 7.974636 9.821642 4.831790 6.818989 27 C 2.841443 6.462235 8.566734 4.832301 5.547200 28 C 4.873871 8.821457 10.748176 3.509339 7.912310 29 C 4.224034 7.476100 9.610305 3.509752 6.841410 30 C 5.069689 8.600105 10.652693 2.595174 7.922870 31 C 6.470820 9.731146 11.799373 1.160001 9.244371 32 H 3.327966 4.961006 5.978798 10.940198 2.140744 33 H 2.964145 2.720440 4.198894 9.368935 2.164732 34 H 3.991373 3.305039 3.917084 10.998363 2.197745 35 H 2.808530 5.334663 7.110552 9.347465 2.830017 36 H 4.068652 5.512384 6.830463 11.091880 2.771328 37 H 3.275006 6.411615 7.883664 10.194467 3.500353 38 H 3.769546 1.992455 4.082287 9.653230 1.934936 39 H 5.247118 3.539386 4.825763 11.464122 2.713513 40 H 7.577885 5.922790 5.388328 15.027493 4.725740 41 H 7.554831 5.217763 5.568724 13.929983 4.711417 42 H 6.375428 3.227746 2.152861 12.897708 3.925037 43 H 3.356744 7.350527 8.732728 7.730677 5.807878 44 H 7.161958 2.101102 2.150413 12.002035 4.923946 45 H 4.091002 8.431168 10.131639 5.633759 7.126145 46 H 2.472616 5.647124 7.818061 5.649925 4.744618 47 H 5.836506 9.802486 11.669775 3.492125 8.900158 48 H 4.856456 7.560648 9.749064 3.492491 7.154440 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075421 0.000000 15 C 1.507534 2.900728 3.870975 2.495323 0.000000 16 C 3.166831 3.088443 1.393901 3.837537 4.492077 17 C 3.567253 3.638338 1.394849 3.628523 4.912769 18 C 3.672808 4.411973 5.890259 4.293298 2.217677 19 C 4.447712 4.387820 2.448947 4.860649 5.831849 20 C 4.744810 4.797878 2.438521 4.689576 6.168730 21 C 4.829823 2.528380 3.456455 6.032863 5.414209 22 C 3.915454 4.551347 6.182100 4.770529 2.436310 23 C 5.075545 5.073218 2.792477 5.193538 6.529441 24 C 4.941083 5.523928 7.021223 5.352813 3.585983 25 C 5.612396 3.475188 4.082790 6.531284 6.171787 26 C 6.160066 6.703424 8.326684 6.588507 4.722493 27 C 5.226078 5.710743 7.009138 5.442435 4.126577 28 C 7.353982 7.817137 9.424481 7.674125 5.972499 29 C 6.587468 6.981162 8.277648 6.710323 5.511266 30 C 7.538430 7.938842 9.403973 7.727864 6.302862 31 C 8.919137 9.262496 10.705719 9.041869 7.719960 32 H 1.093361 2.820320 2.635198 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184317 2.624637 34 H 2.746493 1.088993 2.863168 4.224695 3.072727 35 H 2.167598 4.191678 3.541391 1.090545 2.755716 36 H 2.171107 4.245503 2.704248 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726281 38 H 3.224506 2.424311 2.713550 3.780868 3.754888 39 H 3.755002 3.880101 2.130443 3.634372 4.939091 40 H 5.160538 5.068031 3.424298 5.641068 6.474505 41 H 5.625922 5.705836 3.422496 5.392478 7.024421 42 H 4.988069 2.864141 3.752894 6.272115 5.569379 43 H 4.950297 5.421948 7.181671 5.813767 3.495943 44 H 6.467501 4.458298 4.880759 7.254568 7.021126 45 H 6.338516 6.921053 8.607437 6.861613 4.845914 46 H 4.583213 5.063585 6.148106 4.728133 3.726667 47 H 8.289255 8.742835 10.415730 8.629933 6.866032 48 H 7.054675 7.380691 8.513471 7.064953 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630665 6.796808 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512656 4.146262 6.839419 4.231989 4.779354 22 C 6.655685 7.280756 1.367527 8.011130 8.550963 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900706 7.769914 1.475711 9.254214 9.142751 25 C 4.684826 4.171943 7.311825 5.296241 4.834831 26 C 9.124255 9.134444 2.510006 10.489521 10.501687 27 C 8.073988 7.529424 2.484057 9.380434 8.907533 28 C 10.313593 10.123246 3.780473 11.671546 11.503346 29 C 9.392805 8.694984 3.763681 10.681027 10.061436 30 C 10.435236 9.928398 4.269682 11.759935 11.305615 31 C 11.782986 11.147784 5.704832 13.092666 12.514535 32 H 2.751525 3.851416 4.310060 3.981730 4.821656 33 H 4.138267 4.472276 3.620136 5.461275 5.724229 34 H 2.923648 4.159917 4.699397 4.202538 5.157464 35 H 4.563989 3.834166 4.110211 5.585853 4.990194 36 H 3.375108 3.006840 5.356558 4.162124 3.855519 37 H 4.556887 4.632060 4.321615 5.525400 5.585755 38 H 3.997444 2.872091 4.913256 5.045396 4.186473 39 H 3.350832 1.082975 6.587527 3.865994 2.145347 40 H 2.151576 3.865440 8.647520 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413937 4.632987 7.091032 4.060355 5.146449 43 H 7.572992 8.317821 2.212377 8.918178 9.575197 44 H 5.569293 4.710964 8.037658 6.064268 5.265050 45 H 9.262116 9.535484 2.740314 10.628001 10.875577 46 H 7.297102 6.558670 2.673345 8.561381 7.928419 47 H 11.252914 11.158228 4.654763 12.618524 12.536046 48 H 9.718170 8.765726 4.630847 10.952541 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888188 0.000000 23 C 4.793370 8.844418 0.000000 24 C 7.843476 2.537864 9.783525 0.000000 25 C 2.091330 7.716205 5.337616 8.016030 0.000000 26 C 8.969200 3.031491 11.090751 1.400543 9.219338 27 C 7.912432 3.763494 9.721800 1.400290 7.723183 28 C 9.999740 4.411582 12.189337 2.421708 10.038446 29 C 9.060297 4.946472 10.952171 2.422041 8.678537 30 C 10.041714 5.207868 12.127886 2.794155 9.794166 31 C 11.273756 6.619060 13.399591 4.229327 10.874811 32 H 4.832760 4.221057 4.846764 5.693994 5.970479 33 H 3.238878 3.841736 6.110486 4.618042 3.884571 34 H 2.644492 4.519778 5.146227 5.958039 4.136262 35 H 6.343527 4.880735 5.735028 4.918803 6.513622 36 H 6.019837 5.791749 4.337334 6.413456 6.495759 37 H 6.910565 4.656936 5.955576 5.393432 7.551921 38 H 3.704535 5.656339 5.087185 5.589044 3.184293 39 H 4.595408 7.261747 3.369127 7.389951 4.182209 40 H 4.722691 8.516341 2.161401 9.973844 6.027000 41 H 5.583616 9.420759 2.144272 9.812076 5.308404 42 H 1.080324 6.936057 4.875511 8.214187 3.150689 43 H 7.627228 1.079887 9.814683 2.942651 8.520810 44 H 3.135597 8.553213 5.900958 8.606001 1.080414 45 H 9.184827 2.744479 11.344372 2.162215 9.659733 46 H 7.222610 4.025589 8.807574 2.146609 6.914182 47 H 10.899877 5.074694 13.184827 3.404348 11.001002 48 H 9.327677 5.884767 11.093447 3.405004 8.707994 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149491 8.073726 7.527960 8.391103 33 H 5.758124 4.829121 6.832874 6.067775 6.966313 34 H 7.024194 6.363373 8.231523 7.673504 8.518224 35 H 6.212566 4.762667 7.163986 5.943243 7.049119 36 H 7.669862 6.423372 8.738997 7.662078 8.736758 37 H 6.492395 5.654815 7.606881 6.901439 7.786433 38 H 6.948539 5.178324 7.790317 6.254755 7.489996 39 H 8.782993 6.971437 9.664038 8.044329 9.336835 40 H 11.151132 10.207635 12.381890 11.535488 12.558980 41 H 11.193821 9.449409 12.122716 10.524684 11.819569 42 H 9.271574 8.449138 10.384286 9.654603 10.558945 43 H 2.929381 4.299323 4.257793 5.300007 5.282796 44 H 9.813075 8.162605 10.524908 8.998865 10.153755 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280729 3.311171 0.000000 34 H 9.882545 2.593380 1.778221 0.000000 35 H 8.298465 3.058451 4.284248 4.731333 0.000000 36 H 10.024474 2.492504 4.744046 4.530425 1.775870 37 H 9.105327 2.474289 4.898211 4.856638 1.774414 38 H 8.657048 4.034873 2.572960 3.479162 3.481823 39 H 10.487248 4.307461 4.508506 4.617104 3.520609 40 H 13.918425 4.511656 6.141410 4.677970 6.461250 41 H 12.964925 5.797721 6.571340 6.157236 5.546266 42 H 11.839218 4.756542 3.631922 2.540547 6.742449 43 H 6.622692 5.156361 4.672050 5.294011 5.938838 44 H 11.139239 6.907509 4.774859 5.187931 7.120443 45 H 4.583611 6.828083 6.012620 7.076995 6.644763 46 H 4.597285 5.590128 4.284187 5.828419 3.961239 47 H 2.675854 8.947500 7.747370 9.089496 8.164015 48 H 2.675816 8.060179 6.518581 8.176566 6.188604 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980312 4.815871 0.000000 39 H 3.153414 4.692141 2.393190 0.000000 40 H 4.969738 6.178761 6.022909 4.948357 0.000000 41 H 4.520724 6.287313 4.733351 2.493878 4.298097 42 H 6.245885 7.042965 4.521952 5.253652 4.319448 43 H 6.830308 5.623531 6.644826 8.319562 9.356125 44 H 7.183500 8.308043 3.708117 4.556732 6.825964 45 H 7.949666 6.654977 7.500389 9.294680 11.201841 46 H 5.632060 5.100561 4.219794 5.944619 9.440891 47 H 9.706854 8.492764 8.836558 10.724859 13.291604 48 H 7.932589 7.349228 6.310214 8.009610 11.864288 41 42 43 44 45 41 H 0.000000 42 H 6.041450 0.000000 43 H 10.463960 7.607135 0.000000 44 H 5.538936 4.166622 9.360804 0.000000 45 H 11.637315 9.365310 2.295178 10.335205 0.000000 46 H 8.426314 7.828575 4.766023 7.323507 4.294959 47 H 13.175717 11.237818 4.714515 11.497731 2.454782 48 H 10.460262 10.015544 6.315936 8.905115 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627142 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981761803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560603326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3363 453. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 -0.000003523 -0.000002287 2 9 0.000000410 -0.000002285 -0.000000403 3 9 -0.000000329 0.000002046 0.000000493 4 8 -0.000000242 0.000001726 0.000000645 5 7 0.000000333 -0.000000949 0.000003323 6 7 0.000000158 -0.000000340 -0.000001660 7 7 -0.000000053 0.000000496 0.000004050 8 7 0.000000333 -0.000000730 0.000005751 9 7 -0.000000420 0.000001963 -0.000000530 10 6 -0.000000018 0.000000201 0.000000123 11 6 0.000000034 -0.000000420 -0.000001785 12 6 0.000000215 -0.000001355 0.000001519 13 6 -0.000000110 0.000000677 0.000000268 14 6 -0.000000276 0.000001150 -0.000003103 15 6 0.000000154 -0.000001292 -0.000001819 16 6 0.000000019 -0.000000599 0.000000017 17 6 -0.000000443 0.000002391 0.000000542 18 6 0.000000223 -0.000001575 -0.000001824 19 6 0.000000067 -0.000000141 0.000000057 20 6 -0.000000513 0.000002904 0.000000703 21 6 0.000000317 -0.000001560 0.000004213 22 6 0.000000521 -0.000003246 -0.000002241 23 6 -0.000000275 0.000001615 0.000000346 24 6 0.000000101 -0.000000818 -0.000001559 25 6 -0.000000063 0.000000616 0.000005668 26 6 0.000000201 -0.000001801 -0.000002059 27 6 -0.000000191 0.000000849 -0.000000783 28 6 0.000000152 -0.000001173 -0.000001626 29 6 -0.000000472 0.000001665 -0.000000663 30 6 -0.000000235 0.000000596 -0.000000995 31 6 0.000000055 0.000001418 -0.000000945 32 1 0.000000190 -0.000001387 -0.000002170 33 1 0.000000307 -0.000001500 0.000001606 34 1 0.000000492 -0.000002599 0.000001122 35 1 -0.000000442 0.000002191 -0.000002745 36 1 -0.000000379 0.000001757 -0.000003063 37 1 -0.000000220 0.000000708 -0.000004460 38 1 -0.000000275 0.000001803 0.000001948 39 1 -0.000000587 0.000003390 0.000000801 40 1 0.000000193 -0.000001156 -0.000000182 41 1 -0.000000718 0.000004256 0.000000966 42 1 0.000000629 -0.000002857 0.000003808 43 1 0.000000699 -0.000004398 -0.000002347 44 1 -0.000000147 0.000001618 0.000006623 45 1 0.000000504 -0.000003112 -0.000002684 46 1 -0.000000279 0.000001672 -0.000000459 47 1 0.000000309 -0.000001860 -0.000002181 48 1 -0.000000500 0.000002971 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006623 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000064 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.50D-11 DEPred=-2.45D-11 R=-6.12D-01 Trust test=-6.12D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.01436228D-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= 2.67608131D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 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2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 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0.00000 0.00000 0.00931 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13284 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00717 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13382 0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.480047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763372 -1.700963 2.596230 2 9 0 -3.549647 -1.000703 1.766293 3 9 0 -6.991824 -0.957011 -1.399203 4 8 0 -0.814830 0.236709 -1.265441 5 7 0 -2.119519 2.019182 0.700718 6 7 0 1.555867 -1.052561 0.249810 7 7 0 -1.849148 2.725789 -0.421554 8 7 0 -3.659071 3.572202 0.623322 9 7 0 8.633466 0.989827 -1.670597 10 6 0 -1.514217 -0.222281 -0.134435 11 6 0 -0.878669 -1.580696 0.288998 12 6 0 -1.367510 0.817593 1.004221 13 6 0 -2.998778 -0.433052 -0.467701 14 6 0 -0.819022 -2.561837 -0.886273 15 6 0 0.489597 -1.408170 0.897883 16 6 0 -3.943024 -0.806566 0.487207 17 6 0 -3.470940 -0.247114 -1.766967 18 6 0 2.659160 -0.984135 1.074745 19 6 0 -5.286098 -0.988937 0.207949 20 6 0 -4.810082 -0.419449 -2.100299 21 6 0 -3.204143 2.529824 1.300453 22 6 0 2.417765 -1.300145 2.383178 23 6 0 -5.695352 -0.787460 -1.100796 24 6 0 3.954236 -0.573961 0.498327 25 6 0 -2.799479 3.644611 -0.422091 26 6 0 5.152411 -0.726704 1.207245 27 6 0 3.990748 -0.016956 -0.785894 28 6 0 6.357890 -0.324136 0.655499 29 6 0 5.190818 0.387115 -1.349233 30 6 0 6.380003 0.235883 -0.627331 31 6 0 7.626234 0.652557 -1.204403 32 1 0 -1.530069 -1.997453 1.061934 33 1 0 -0.313407 1.081757 1.107981 34 1 0 -1.735714 0.429448 1.952733 35 1 0 -0.160528 -2.178974 -1.666716 36 1 0 -1.815229 -2.714728 -1.308041 37 1 0 -0.436401 -3.526996 -0.546323 38 1 0 -1.012983 1.183455 -1.365956 39 1 0 -2.758209 0.034063 -2.532335 40 1 0 -5.982962 -1.275761 0.984989 41 1 0 -5.163976 -0.272672 -3.113390 42 1 0 -3.613542 2.120767 2.212684 43 1 0 3.102696 -1.306956 3.218031 44 1 0 -2.867031 4.390535 -1.200762 45 1 0 5.152880 -1.174327 2.194789 46 1 0 3.064501 0.097358 -1.336239 47 1 0 7.280858 -0.447197 1.210437 48 1 0 5.210504 0.820040 -2.342906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755571 4.676628 0.000000 4 O 4.599760 4.266359 6.292704 0.000000 5 N 5.073806 3.507196 6.083317 2.957229 0.000000 6 N 2.560109 5.326226 8.705825 3.094899 4.811173 7 N 5.960571 4.643825 6.400464 2.824443 1.353472 8 N 7.159374 4.714851 5.975921 4.773117 2.188168 9 N 9.347970 12.814159 15.748445 9.486919 11.059358 10 C 3.851031 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106914 6.372571 2.392345 3.829927 12 C 3.663096 2.940863 6.368561 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419628 2.855127 14 C 3.920829 4.114554 6.398597 2.824118 5.019518 15 C 1.745011 4.151585 7.839120 3.014486 4.311972 16 C 5.234318 1.352218 3.588365 3.734406 3.369808 17 C 6.251445 3.613587 3.610516 2.746004 3.612742 18 C 2.534318 6.247223 9.963064 4.362973 5.656464 19 C 6.542702 2.333202 2.343813 4.864702 4.395318 20 C 7.400206 4.108172 2.353828 4.133954 4.586038 21 C 5.943043 3.577848 5.813148 4.189392 1.340465 22 C 1.715536 6.006682 10.147143 5.111165 5.868182 23 C 7.497840 3.587439 1.341132 4.989542 4.889711 24 C 3.981575 7.622211 11.115915 5.148985 6.607257 25 C 7.097840 5.189481 6.301225 4.032849 2.089274 26 C 4.705542 8.724301 12.422925 6.530720 7.789572 27 C 4.968964 8.021158 11.039780 4.836103 6.609935 28 C 6.079533 9.992542 13.521730 7.446641 8.795433 29 C 6.287211 9.382338 12.256669 6.008115 7.765756 30 C 6.759383 10.288661 13.447102 7.223074 8.785542 31 C 8.190406 11.681551 14.707695 8.451522 10.023815 32 H 2.775219 2.359731 6.080336 3.304499 4.075694 33 H 3.334346 3.904262 7.419151 2.568786 2.075253 34 H 3.346366 2.317422 6.386270 3.352882 2.059637 35 H 4.388028 4.965883 6.944880 2.534691 5.202586 36 H 4.787508 3.923979 5.467633 3.116664 5.151467 37 H 3.827465 4.628461 7.092658 3.850430 5.928582 38 H 5.212890 4.584342 6.350531 0.972470 2.488775 39 H 6.458640 4.491694 4.493297 2.328693 3.847239 40 H 6.949095 2.570430 2.608405 5.836231 5.085632 41 H 8.353037 5.191088 2.597650 4.752837 5.391543 42 H 5.823238 3.153874 5.825052 4.845598 2.128019 43 H 2.452410 6.815791 11.105884 6.150725 6.683681 44 H 8.043837 6.191512 6.756445 4.633572 3.130130 45 H 4.439176 8.714800 12.667196 7.041149 8.081989 46 H 4.898313 7.387720 10.111644 3.882479 5.892085 47 H 6.780116 10.858876 14.518250 8.493401 9.731903 48 H 7.108270 9.845855 12.367105 6.148646 8.026881 6 7 8 9 10 6 N 0.000000 7 N 5.130378 0.000000 8 N 6.980223 2.254773 0.000000 9 N 7.612603 10.698545 12.768602 0.000000 10 C 3.203502 2.980895 4.424105 10.334625 0.000000 11 C 2.491471 4.471300 5.864705 10.046309 1.558366 12 C 3.551442 2.430230 3.603361 10.353929 1.549000 13 C 4.652247 3.361853 4.203377 11.780520 1.536038 14 C 3.034583 5.407042 6.926124 10.128130 2.553835 15 C 1.297454 4.929529 6.487753 8.869616 2.547015 16 C 5.509507 4.205673 4.390076 12.886087 2.574282 17 C 5.475849 3.643967 4.509551 12.167825 2.548439 18 C 1.379295 6.027212 7.802822 6.864821 4.411305 19 C 6.842388 5.099813 4.860427 14.184453 3.864204 20 C 6.815361 4.634419 4.967516 13.524041 3.842684 21 C 6.049382 2.199937 1.323639 12.301533 3.533955 22 C 2.314179 6.502401 7.985287 7.766080 4.791728 23 C 7.380690 5.253339 5.111328 14.449860 4.328414 24 C 2.458250 6.738975 8.669990 5.389328 5.516162 25 C 6.440801 1.321879 1.355370 11.803342 4.085034 26 C 3.736040 7.974617 9.821597 4.831791 6.818979 27 C 2.841445 6.462181 8.566661 4.832302 5.547179 28 C 4.873870 8.821425 10.748115 3.509340 7.912296 29 C 4.224036 7.476035 9.610218 3.509753 6.841388 30 C 5.069690 8.600053 10.652613 2.595175 7.922851 31 C 6.470821 9.731085 11.799281 1.160001 9.244351 32 H 3.327967 4.961004 5.978803 10.940201 2.140744 33 H 2.964111 2.720445 4.198891 9.368857 2.164731 34 H 3.991340 3.305040 3.917083 10.998292 2.197745 35 H 2.808539 5.334657 7.110563 9.347494 2.830018 36 H 4.068659 5.512371 6.830477 11.091908 2.771326 37 H 3.275024 6.411609 7.883672 10.194517 3.500353 38 H 3.769544 1.992451 4.082293 9.653200 1.934935 39 H 5.247126 3.539375 4.825780 11.464132 2.713513 40 H 7.577879 5.922768 5.388323 15.027475 4.725739 41 H 7.554842 5.217743 5.568736 13.930002 4.711417 42 H 6.375396 3.227746 2.152861 12.897601 3.925049 43 H 3.356744 7.350535 8.732708 7.730673 5.807877 44 H 7.161946 2.101102 2.150413 12.001958 4.923945 45 H 4.091000 8.431166 10.131611 5.633760 7.126140 46 H 2.472619 5.647056 7.817982 5.649926 4.744593 47 H 5.836506 9.802461 11.669718 3.492126 8.900147 48 H 4.856458 7.560566 9.748962 3.492492 7.154414 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910927 3.075429 0.000000 15 C 1.507534 2.900720 3.870974 2.495324 0.000000 16 C 3.166833 3.088440 1.393901 3.837552 4.492072 17 C 3.567254 3.638338 1.394849 3.628531 4.912772 18 C 3.672808 4.411946 5.890254 4.293307 2.217677 19 C 4.447715 4.387816 2.448947 4.860669 5.831845 20 C 4.744812 4.797876 2.438521 4.689589 6.168733 21 C 4.829828 2.528380 3.456468 6.032875 5.414201 22 C 3.915454 4.551335 6.182096 4.770531 2.436309 23 C 5.075548 5.073214 2.792476 5.193557 6.529441 24 C 4.941083 5.523887 7.021216 5.352827 3.585983 25 C 5.612396 3.475188 4.082785 6.531284 6.171787 26 C 6.160066 6.703390 8.326678 6.588516 4.722493 27 C 5.226079 5.710684 7.009127 5.442461 4.126578 28 C 7.353982 7.817094 9.424472 7.674140 5.972499 29 C 6.587470 6.981098 8.277636 6.710352 5.511267 30 C 7.538431 7.938785 9.403962 7.727888 6.302863 31 C 8.919140 9.262435 10.705707 9.041896 7.719961 32 H 1.093361 2.820326 2.635193 2.149332 2.110264 33 H 2.842342 1.091642 3.462461 4.184312 2.624632 34 H 2.746491 1.088993 2.863169 4.224696 3.072711 35 H 2.167598 4.191673 3.541405 1.090545 2.755716 36 H 2.171108 4.245504 2.704257 1.092563 3.447523 37 H 2.163665 4.706017 4.018015 1.092473 2.726284 38 H 3.224507 2.424311 2.713548 3.780864 3.754895 39 H 3.755001 3.880102 2.130443 3.634373 4.939097 40 H 5.160542 5.068027 3.424298 5.641089 6.474499 41 H 5.625924 5.705835 3.422496 5.392490 7.024426 42 H 4.988078 2.864141 3.752917 6.272133 5.569367 43 H 4.950297 5.421938 7.181665 5.813769 3.495943 44 H 6.467500 4.458299 4.880750 7.254565 7.021128 45 H 6.338515 6.921033 8.607432 6.861614 4.845912 46 H 4.583215 5.063518 6.148094 4.728165 3.726668 47 H 8.289256 8.742797 10.415722 8.629945 6.866032 48 H 7.054678 7.380619 8.513457 7.064988 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630653 6.796812 0.000000 19 C 1.383869 2.783054 7.992401 0.000000 20 C 2.756235 1.390723 8.135684 2.424647 0.000000 21 C 3.512664 4.146279 6.839383 4.231995 4.779368 22 C 6.655671 7.280758 1.367527 8.011116 8.550963 23 C 2.364904 2.384065 8.635365 1.385964 1.384970 24 C 7.900692 7.769918 1.475711 9.254204 9.142757 25 C 4.684815 4.171939 7.311809 5.296225 4.834820 26 C 9.124240 9.134448 2.510006 10.489510 10.501691 27 C 8.073971 7.529427 2.484057 9.380423 8.907540 28 C 10.313577 10.123249 3.780472 11.671534 11.503352 29 C 9.392787 8.694987 3.763680 10.681016 10.061443 30 C 10.435218 9.928401 4.269682 11.759923 11.305623 31 C 11.782967 11.147788 5.704832 13.092653 12.514543 32 H 2.751522 3.851409 4.310059 3.981727 4.821649 33 H 4.138265 4.472275 3.620105 5.461272 5.724227 34 H 2.923647 4.159918 4.699361 4.202537 5.157464 35 H 4.564007 3.834184 4.110218 5.585877 4.990218 36 H 3.375131 3.006844 5.356564 4.162152 3.855532 37 H 4.556899 4.632065 4.321632 5.525416 5.585765 38 H 3.997441 2.872089 4.913258 5.045392 4.186469 39 H 3.350832 1.082975 6.587536 3.865994 2.145347 40 H 2.151576 3.865440 8.647507 1.082441 3.409973 41 H 3.839279 2.163303 8.902141 3.399889 1.083115 42 H 3.413957 4.633013 7.090988 4.060377 5.146476 43 H 7.572976 8.317822 2.212377 8.918161 9.575195 44 H 5.569277 4.710954 8.037648 6.064245 5.265032 45 H 9.262103 9.535488 2.740313 10.627990 10.875580 46 H 7.297084 6.558673 2.673345 8.561370 7.928426 47 H 11.252899 11.158232 4.654762 12.618512 12.536051 48 H 9.718150 8.765728 4.630847 10.952530 10.099868 21 22 23 24 25 21 C 0.000000 22 C 6.888164 0.000000 23 C 4.793379 8.844410 0.000000 24 C 7.843422 2.537863 9.783523 0.000000 25 C 2.091330 7.716203 5.337600 8.015995 0.000000 26 C 8.969150 3.031491 11.090749 1.400543 9.219311 27 C 7.912357 3.763491 9.721799 1.400290 7.723122 28 C 9.999676 4.411581 12.189335 2.421708 10.038404 29 C 9.060210 4.946470 10.952171 2.422041 8.678463 30 C 10.041632 5.207867 12.127886 2.794155 9.794103 31 C 11.273664 6.619059 13.399591 4.229327 10.874737 32 H 4.832768 4.221056 4.846759 5.693995 5.970479 33 H 3.238873 3.841729 6.110483 4.617992 3.884572 34 H 2.644491 4.519753 5.146226 5.957990 4.136262 35 H 6.343537 4.880735 5.735055 4.918817 6.513624 36 H 6.019854 5.791751 4.337357 6.413469 6.495757 37 H 6.910574 4.656941 5.955591 5.393459 7.551921 38 H 3.704541 5.656352 5.087180 5.589036 3.184295 39 H 4.595426 7.261755 3.369127 7.389961 4.182211 40 H 4.722693 8.516322 2.161401 9.973829 6.026981 41 H 5.583632 9.420762 2.144272 9.812088 5.308394 42 H 1.080324 6.936021 4.875537 8.214124 3.150689 43 H 7.627201 1.079887 9.814673 2.942650 8.520808 44 H 3.135597 8.553218 5.900934 8.605974 1.080413 45 H 9.184792 2.744481 11.344369 2.162215 9.659723 46 H 7.222529 4.025587 8.807575 2.146609 6.914111 47 H 10.899816 5.074694 13.184825 3.404348 11.000965 48 H 9.327577 5.884764 11.093448 3.405004 8.707902 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803782 6.149492 8.073727 7.527961 8.391105 33 H 5.758085 4.829046 6.832823 6.067695 6.966243 34 H 7.024151 6.363310 8.231471 7.673435 8.518160 35 H 6.212573 4.762695 7.163999 5.943275 7.049142 36 H 7.669871 6.423394 8.739010 7.662103 8.736779 37 H 6.492415 5.654858 7.606909 6.901487 7.786474 38 H 6.948536 5.178299 7.790306 6.254725 7.489974 39 H 8.783003 6.971447 9.664049 8.044340 9.336846 40 H 11.151116 10.207620 12.381873 11.535472 12.558963 41 H 11.193832 9.449423 12.122729 10.524701 11.819585 42 H 9.271512 8.449057 10.384210 9.654510 10.558855 43 H 2.929382 4.299319 4.257791 5.300002 5.282792 44 H 9.813057 8.162550 10.524874 8.998796 10.153699 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797792 0.000000 33 H 8.280654 3.311180 0.000000 34 H 9.882477 2.593387 1.778221 0.000000 35 H 8.298492 3.058451 4.284236 4.731330 0.000000 36 H 10.024499 2.492505 4.744042 4.530432 1.775870 37 H 9.105373 2.474288 4.898208 4.856639 1.774415 38 H 8.657022 4.034874 2.572959 3.479161 3.481820 39 H 10.487259 4.307454 4.508506 4.617105 3.520622 40 H 13.918408 4.511654 6.141406 4.677968 6.461275 41 H 12.964944 5.797714 6.571338 6.157236 5.546291 42 H 11.839118 4.756555 3.631915 2.540546 6.742464 43 H 6.622689 5.156360 4.672046 5.293986 5.938838 44 H 11.139170 6.907507 4.774862 5.187930 7.120444 45 H 4.583612 6.828082 6.012600 7.076964 6.644761 46 H 4.597286 5.590129 4.284100 5.828352 3.961278 47 H 2.675855 8.947501 7.747326 9.089449 8.164024 48 H 2.675817 8.060181 6.518490 8.176492 6.188643 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980300 4.815869 0.000000 39 H 3.153405 4.692140 2.393189 0.000000 40 H 4.969770 6.178779 6.022905 4.948357 0.000000 41 H 4.520733 6.287322 4.733347 2.493878 4.298097 42 H 6.245914 7.042980 4.521960 5.253678 4.319466 43 H 6.830310 5.623535 6.644840 8.319570 9.356102 44 H 7.183492 8.308041 3.708118 4.556728 6.825939 45 H 7.949667 6.654984 7.500394 9.294689 11.201825 46 H 5.632087 5.100610 4.219759 5.944628 9.440877 47 H 9.706866 8.492788 8.836551 10.724869 13.291587 48 H 7.932620 7.349283 6.310173 8.009621 11.864272 41 42 43 44 45 41 H 0.000000 42 H 6.041478 0.000000 43 H 10.463962 7.607093 0.000000 44 H 5.538917 4.166622 9.360810 0.000000 45 H 11.637323 9.365262 2.295183 10.335204 0.000000 46 H 8.426330 7.828493 4.766018 7.323441 4.294959 47 H 13.175729 11.237744 4.714515 11.497703 2.454783 48 H 10.460282 10.015442 6.315931 8.905026 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627146 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8996161340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8575002786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2751 1650. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000738 -0.000003583 -0.000002203 2 9 0.000000416 -0.000002302 -0.000000326 3 9 -0.000000281 0.000001994 0.000000474 4 8 -0.000000260 0.000001532 0.000000629 5 7 0.000000346 -0.000000851 0.000003438 6 7 -0.000000036 -0.000000324 -0.000001841 7 7 -0.000000051 0.000000727 0.000004471 8 7 0.000000081 -0.000000700 0.000005755 9 7 -0.000000161 0.000001927 -0.000000678 10 6 -0.000000057 0.000000356 0.000000018 11 6 -0.000000004 -0.000000520 -0.000001766 12 6 0.000000207 -0.000001247 0.000001657 13 6 -0.000000088 0.000000613 0.000000376 14 6 -0.000000266 0.000001259 -0.000003027 15 6 0.000000077 -0.000001151 -0.000001959 16 6 0.000000006 -0.000000519 -0.000000333 17 6 -0.000000386 0.000002374 0.000000639 18 6 0.000000272 -0.000001621 -0.000001691 19 6 0.000000158 -0.000000188 0.000000152 20 6 -0.000000426 0.000002917 0.000000647 21 6 0.000000341 -0.000001875 0.000004121 22 6 0.000000418 -0.000003267 -0.000002151 23 6 -0.000000427 0.000001564 0.000000419 24 6 0.000000062 -0.000000748 -0.000001566 25 6 0.000000128 0.000000653 0.000005354 26 6 0.000000335 -0.000001791 -0.000001932 27 6 -0.000000122 0.000000884 -0.000000887 28 6 0.000000316 -0.000000998 -0.000001950 29 6 -0.000000155 0.000001640 -0.000000608 30 6 -0.000000091 0.000000581 -0.000001058 31 6 -0.000000702 0.000001270 -0.000000571 32 1 0.000000183 -0.000001372 -0.000002206 33 1 0.000000303 -0.000001532 0.000001639 34 1 0.000000515 -0.000002557 0.000001072 35 1 -0.000000440 0.000002187 -0.000002780 36 1 -0.000000352 0.000001775 -0.000003047 37 1 -0.000000222 0.000000710 -0.000004454 38 1 -0.000000325 0.000001750 0.000001919 39 1 -0.000000571 0.000003446 0.000000814 40 1 0.000000181 -0.000001180 -0.000000201 41 1 -0.000000730 0.000004242 0.000000930 42 1 0.000000628 -0.000002925 0.000003736 43 1 0.000000692 -0.000004443 -0.000002349 44 1 -0.000000125 0.000001683 0.000006630 45 1 0.000000490 -0.000003064 -0.000002676 46 1 -0.000000318 0.000001652 -0.000000473 47 1 0.000000225 -0.000001854 -0.000002184 48 1 -0.000000525 0.000002876 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000096 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -1.32D-11 DEPred=-2.48D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.05535650D-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= 2.67608145D-03 Quartic linear search produced a step of -0.32674. Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19208 R16 2.94489 -0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 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-0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13066 -0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 -0.00000 -0.00000 -0.00000 0.02399 D103 0.00931 -0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 0.00000 -0.00000 0.00000 -0.00000 -3.11922 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00320 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.032910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763375 -1.700957 2.596234 2 9 0 -3.549653 -1.000704 1.766290 3 9 0 -6.991816 -0.957035 -1.399221 4 8 0 -0.814830 0.236722 -1.265433 5 7 0 -2.119531 2.019187 0.700726 6 7 0 1.555867 -1.052548 0.249815 7 7 0 -1.849154 2.725801 -0.421539 8 7 0 -3.659089 3.572202 0.623328 9 7 0 8.633473 0.989792 -1.670615 10 6 0 -1.514218 -0.222272 -0.134430 11 6 0 -0.878668 -1.580685 0.289003 12 6 0 -1.367519 0.817600 1.004229 13 6 0 -2.998778 -0.433049 -0.467700 14 6 0 -0.819017 -2.561825 -0.886269 15 6 0 0.489598 -1.408159 0.897888 16 6 0 -3.943025 -0.806568 0.487202 17 6 0 -3.470935 -0.247114 -1.766969 18 6 0 2.659162 -0.984126 1.074748 19 6 0 -5.286097 -0.988949 0.207939 20 6 0 -4.810075 -0.419457 -2.100306 21 6 0 -3.204162 2.529821 1.300456 22 6 0 2.417769 -1.300140 2.383181 23 6 0 -5.695347 -0.787474 -1.100808 24 6 0 3.954238 -0.573957 0.498328 25 6 0 -2.799489 3.644620 -0.422079 26 6 0 5.152414 -0.726701 1.207245 27 6 0 3.990751 -0.016960 -0.785897 28 6 0 6.357894 -0.324141 0.655494 29 6 0 5.190822 0.387103 -1.349240 30 6 0 6.380008 0.235869 -0.627339 31 6 0 7.626240 0.652532 -1.204417 32 1 0 -1.530067 -1.997444 1.061937 33 1 0 -0.313417 1.081767 1.107996 34 1 0 -1.735726 0.429451 1.952738 35 1 0 -0.160522 -2.178961 -1.666710 36 1 0 -1.815223 -2.714718 -1.308039 37 1 0 -0.436395 -3.526984 -0.546319 38 1 0 -1.012987 1.183468 -1.365948 39 1 0 -2.758202 0.034068 -2.532334 40 1 0 -5.982963 -1.275777 0.984976 41 1 0 -5.163965 -0.272683 -3.113400 42 1 0 -3.613567 2.120756 2.212681 43 1 0 3.102701 -1.306955 3.218032 44 1 0 -2.867037 4.390548 -1.200745 45 1 0 5.152884 -1.174319 2.194791 46 1 0 3.064504 0.097355 -1.336241 47 1 0 7.280863 -0.447204 1.210431 48 1 0 5.210508 0.820021 -2.342916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755574 4.676628 0.000000 4 O 4.599761 4.266360 6.292703 0.000000 5 N 5.073812 3.507195 6.083324 2.957230 0.000000 6 N 2.560109 5.326230 8.705822 3.094899 4.811178 7 N 5.960575 4.643827 6.400478 2.824447 1.353472 8 N 7.159382 4.714849 5.975932 4.773117 2.188168 9 N 9.347971 12.814170 15.748443 9.486923 11.059386 10 C 3.851035 2.891658 5.669537 1.406765 2.467394 11 C 2.834446 3.106915 6.372568 2.392345 3.829927 12 C 3.663102 2.940863 6.368565 2.407125 1.449637 13 C 5.014886 2.369896 4.133600 2.419628 2.855128 14 C 3.920827 4.114553 6.398588 2.824119 5.019518 15 C 1.745011 4.151589 7.839118 3.014485 4.311975 16 C 5.234324 1.352219 3.588365 3.734406 3.369809 17 C 6.251446 3.613587 3.610516 2.746003 3.612746 18 C 2.534318 6.247231 9.963063 4.362973 5.656473 19 C 6.542708 2.333202 2.343813 4.864701 4.395322 20 C 7.400208 4.108172 2.353828 4.133953 4.586043 21 C 5.943052 3.577844 5.813153 4.189391 1.340465 22 C 1.715536 6.006691 10.147146 5.111166 5.868192 23 C 7.497844 3.587439 1.341132 4.989541 4.889716 24 C 3.981576 7.622220 11.115914 5.148987 6.607272 25 C 7.097845 5.189483 6.301241 4.032851 2.089274 26 C 4.705542 8.724310 12.422924 6.530722 7.789587 27 C 4.968964 8.021166 11.039778 4.836106 6.609954 28 C 6.079533 9.992552 13.521729 7.446643 8.795452 29 C 6.287212 9.382347 12.256666 6.008119 7.765779 30 C 6.759384 10.288670 13.447100 7.223078 8.785565 31 C 8.190407 11.681561 14.707692 8.451525 10.023840 32 H 2.775220 2.359732 6.080334 3.304499 4.075693 33 H 3.334349 3.904262 7.419155 2.568789 2.075253 34 H 3.346375 2.317420 6.386271 3.352882 2.059637 35 H 4.388025 4.965883 6.944871 2.534693 5.202588 36 H 4.787508 3.923977 5.467621 3.116664 5.151466 37 H 3.827462 4.628459 7.092646 3.850431 5.928582 38 H 5.212893 4.584343 6.350532 0.972470 2.488777 39 H 6.458640 4.491694 4.493297 2.328691 3.847243 40 H 6.949101 2.570430 2.608405 5.836231 5.085635 41 H 8.353038 5.191087 2.597650 4.752836 5.391549 42 H 5.823249 3.153865 5.825049 4.845595 2.128019 43 H 2.452410 6.815803 11.105888 6.150727 6.683694 44 H 8.043841 6.191515 6.756466 4.633575 3.130130 45 H 4.439176 8.714809 12.667197 7.041150 8.082001 46 H 4.898314 7.387727 10.111641 3.882482 5.892105 47 H 6.780117 10.858887 14.518250 8.493403 9.731921 48 H 7.108271 9.845864 12.367102 6.148651 8.026907 6 7 8 9 10 6 N 0.000000 7 N 5.130381 0.000000 8 N 6.980228 2.254773 0.000000 9 N 7.612602 10.698570 12.768637 0.000000 10 C 3.203502 2.980898 4.424104 10.334631 0.000000 11 C 2.491471 4.471302 5.864704 10.046306 1.558366 12 C 3.551448 2.430230 3.603361 10.353950 1.549000 13 C 4.652247 3.361859 4.203378 11.780523 1.536038 14 C 3.034580 5.407046 6.926123 10.128116 2.553835 15 C 1.297454 4.929531 6.487756 8.869615 2.547015 16 C 5.509508 4.205679 4.390077 12.886093 2.574282 17 C 5.475846 3.643978 4.509555 12.167823 2.548439 18 C 1.379295 6.027217 7.802832 6.864821 4.411308 19 C 6.842388 5.099822 4.860432 14.184456 3.864204 20 C 6.815357 4.634432 4.967524 13.524037 3.842684 21 C 6.049387 2.199937 1.323639 12.301567 3.533953 22 C 2.314179 6.502406 7.985298 7.766082 4.791731 23 C 7.380688 5.253352 5.111336 14.449859 4.328414 24 C 2.458250 6.738986 8.670006 5.389328 5.516166 25 C 6.440804 1.321879 1.355371 11.803371 4.085036 26 C 3.736040 7.974627 9.821614 4.831790 6.818983 27 C 2.841444 6.462197 8.566682 4.832302 5.547184 28 C 4.873870 8.821439 10.748138 3.509340 7.912301 29 C 4.224034 7.476055 9.610244 3.509752 6.841394 30 C 5.069689 8.600071 10.652640 2.595174 7.922857 31 C 6.470820 9.731107 11.799312 1.160001 9.244357 32 H 3.327967 4.961005 5.978802 10.940199 2.140744 33 H 2.964118 2.720444 4.198891 9.368883 2.164732 34 H 3.991347 3.305039 3.917083 10.998316 2.197744 35 H 2.808535 5.334663 7.110564 9.347478 2.830019 36 H 4.068657 5.512375 6.830474 11.091893 2.771326 37 H 3.275022 6.411613 7.883670 10.194499 3.500353 38 H 3.769545 1.992455 4.082294 9.653213 1.934935 39 H 5.247121 3.539385 4.825783 11.464128 2.713512 40 H 7.577879 5.922777 5.388328 15.027480 4.725740 41 H 7.554836 5.217757 5.568745 13.929995 4.711417 42 H 6.375402 3.227746 2.152861 12.897637 3.925045 43 H 3.356744 7.350543 8.732724 7.730676 5.807882 44 H 7.161948 2.101102 2.150413 12.001986 4.923948 45 H 4.091001 8.431172 10.131624 5.633759 7.126143 46 H 2.472617 5.647074 7.818003 5.649926 4.744598 47 H 5.836506 9.802474 11.669741 3.492125 8.900152 48 H 4.856456 7.560590 9.748992 3.492492 7.154421 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910927 3.075426 0.000000 15 C 1.507534 2.900723 3.870974 2.495323 0.000000 16 C 3.166832 3.088441 1.393901 3.837548 4.492073 17 C 3.567251 3.638339 1.394849 3.628525 4.912770 18 C 3.672808 4.411955 5.890256 4.293303 2.217677 19 C 4.447713 4.387818 2.448947 4.860662 5.831845 20 C 4.744808 4.797879 2.438521 4.689581 6.168730 21 C 4.829826 2.528380 3.456466 6.032872 5.414204 22 C 3.915454 4.551344 6.182099 4.770527 2.436310 23 C 5.075545 5.073217 2.792477 5.193548 6.529439 24 C 4.941083 5.523900 7.021218 5.352821 3.585983 25 C 5.612397 3.475188 4.082791 6.531286 6.171789 26 C 6.160066 6.703403 8.326680 6.588510 4.722493 27 C 5.226078 5.710701 7.009130 5.442452 4.126577 28 C 7.353981 7.817109 9.424475 7.674132 5.972499 29 C 6.587468 6.981116 8.277639 6.710341 5.511266 30 C 7.538430 7.938803 9.403965 7.727877 6.302862 31 C 8.919137 9.262455 10.705710 9.041884 7.719960 32 H 1.093361 2.820324 2.635192 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184314 2.624635 34 H 2.746491 1.088993 2.863168 4.224695 3.072716 35 H 2.167598 4.191675 3.541403 1.090545 2.755713 36 H 2.171107 4.245503 2.704253 1.092563 3.447522 37 H 2.163665 4.706017 4.018012 1.092473 2.726283 38 H 3.224507 2.424313 2.713547 3.780864 3.754896 39 H 3.754999 3.880103 2.130443 3.634368 4.939094 40 H 5.160540 5.068029 3.424298 5.641083 6.474500 41 H 5.625920 5.705838 3.422496 5.392481 7.024422 42 H 4.988074 2.864141 3.752909 6.272126 5.569370 43 H 4.950297 5.421949 7.181670 5.813764 3.495943 44 H 6.467503 4.458299 4.880758 7.254569 7.021130 45 H 6.338515 6.921043 8.607435 6.861611 4.845913 46 H 4.583213 5.063535 6.148096 4.728155 3.726667 47 H 8.289255 8.742812 10.415725 8.629938 6.866032 48 H 7.054676 7.380639 8.513460 7.064975 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630657 6.796811 0.000000 19 C 1.383869 2.783054 7.992404 0.000000 20 C 2.756235 1.390723 8.135682 2.424647 0.000000 21 C 3.512662 4.146279 6.839395 4.231996 4.779371 22 C 6.655677 7.280758 1.367527 8.011121 8.550963 23 C 2.364904 2.384065 8.635365 1.385964 1.384970 24 C 7.900696 7.769916 1.475711 9.254207 9.142754 25 C 4.684820 4.171949 7.311816 5.296234 4.834835 26 C 9.124245 9.134446 2.510006 10.489514 10.501689 27 C 8.073975 7.529425 2.484057 9.380426 8.907537 28 C 10.313583 10.123248 3.780472 11.671538 11.503349 29 C 9.392791 8.694985 3.763680 10.681018 10.061440 30 C 10.435223 9.928399 4.269682 11.759926 11.305619 31 C 11.782972 11.147786 5.704832 13.092656 12.514539 32 H 2.751522 3.851407 4.310060 3.981725 4.821647 33 H 4.138266 4.472277 3.620117 5.461274 5.724230 34 H 2.923646 4.159917 4.699373 4.202537 5.157464 35 H 4.564004 3.834179 4.110212 5.585872 4.990211 36 H 3.375125 3.006837 5.356561 4.162143 3.855521 37 H 4.556894 4.632059 4.321627 5.525408 5.585756 38 H 3.997441 2.872088 4.913262 5.045392 4.186469 39 H 3.350832 1.082975 6.587533 3.865994 2.145347 40 H 2.151576 3.865440 8.647510 1.082441 3.409973 41 H 3.839279 2.163303 8.902137 3.399889 1.083115 42 H 3.413949 4.633008 7.091002 4.060371 5.146472 43 H 7.572983 8.317824 2.212377 8.918168 9.575197 44 H 5.569285 4.710967 8.037653 6.064258 5.265051 45 H 9.262109 9.535487 2.740314 10.627994 10.875579 46 H 7.297088 6.558670 2.673345 8.561372 7.928422 47 H 11.252904 11.158231 4.654763 12.618516 12.536049 48 H 9.718155 8.765726 4.630847 10.952532 10.099864 21 22 23 24 25 21 C 0.000000 22 C 6.888178 0.000000 23 C 4.793382 8.844413 0.000000 24 C 7.843439 2.537864 9.783523 0.000000 25 C 2.091331 7.716211 5.337614 8.016007 0.000000 26 C 8.969169 3.031492 11.090749 1.400543 9.219323 27 C 7.912378 3.763493 9.721798 1.400290 7.723140 28 C 9.999699 4.411583 12.189335 2.421708 10.038421 29 C 9.060236 4.946471 10.952169 2.422041 8.678486 30 C 10.041659 5.207868 12.127885 2.794155 9.794125 31 C 11.273695 6.619060 13.399590 4.229327 10.874763 32 H 4.832765 4.221057 4.846757 5.693995 5.970480 33 H 3.238874 3.841738 6.110486 4.618008 3.884572 34 H 2.644491 4.519765 5.146226 5.958005 4.136262 35 H 6.343536 4.880730 5.735048 4.918809 6.513628 36 H 6.019849 5.791749 4.337347 6.413462 6.495759 37 H 6.910571 4.656936 5.955581 5.393451 7.551923 38 H 3.704541 5.656356 5.087180 5.589042 3.184297 39 H 4.595426 7.261754 3.369127 7.389957 4.182220 40 H 4.722694 8.516329 2.161401 9.973833 6.026990 41 H 5.583635 9.420761 2.144272 9.812083 5.308410 42 H 1.080324 6.936037 4.875532 8.214144 3.150689 43 H 7.627219 1.079887 9.814677 2.942651 8.520819 44 H 3.135597 8.553224 5.900952 8.605984 1.080414 45 H 9.184808 2.744481 11.344370 2.162215 9.659732 46 H 7.222550 4.025588 8.807573 2.146609 6.914130 47 H 10.899840 5.074695 13.184825 3.404348 11.000982 48 H 9.327607 5.884766 11.093446 3.405004 8.707929 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149491 8.073727 7.527960 8.391104 33 H 5.758100 4.829067 6.832842 6.067719 6.966266 34 H 7.024167 6.363328 8.231490 7.673455 8.518181 35 H 6.212565 4.762683 7.163988 5.943261 7.049129 36 H 7.669865 6.423384 8.739002 7.662092 8.736768 37 H 6.492408 5.654847 7.606899 6.901473 7.786461 38 H 6.948543 5.178309 7.790314 6.254736 7.489984 39 H 8.782999 6.971443 9.664045 8.044335 9.336842 40 H 11.151121 10.207624 12.381878 11.535475 12.558968 41 H 11.193828 9.449418 12.122724 10.524694 11.819578 42 H 9.271534 8.449080 10.384237 9.654537 10.558885 43 H 2.929383 4.299322 4.257793 5.300005 5.282795 44 H 9.813066 8.162567 10.524889 8.998818 10.153719 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797790 0.000000 33 H 8.280679 3.311178 0.000000 34 H 9.882499 2.593384 1.778221 0.000000 35 H 8.298477 3.058451 4.284240 4.731330 0.000000 36 H 10.024486 2.492506 4.744043 4.530429 1.775870 37 H 9.105357 2.474287 4.898210 4.856637 1.774415 38 H 8.657033 4.034873 2.572963 3.479163 3.481822 39 H 10.487254 4.307452 4.508508 4.617105 3.520617 40 H 13.918413 4.511652 6.141408 4.677968 6.461269 41 H 12.964936 5.797711 6.571341 6.157237 5.546283 42 H 11.839151 4.756549 3.631916 2.540546 6.742460 43 H 6.622692 5.156361 4.672056 5.294001 5.938832 44 H 11.139194 6.907508 4.774861 5.187930 7.120450 45 H 4.583611 6.828083 6.012611 7.076977 6.644756 46 H 4.597285 5.590128 4.284123 5.828368 3.961265 47 H 2.675854 8.947501 7.747343 9.089467 8.164014 48 H 2.675816 8.060179 6.518516 8.176512 6.188627 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980299 4.815870 0.000000 39 H 3.153400 4.692135 2.393188 0.000000 40 H 4.969761 6.178771 6.022905 4.948357 0.000000 41 H 4.520722 6.287312 4.733347 2.493878 4.298097 42 H 6.245904 7.042973 4.521959 5.253673 4.319460 43 H 6.830307 5.623528 6.644846 8.319570 9.356110 44 H 7.183497 8.308045 3.708121 4.556741 6.825951 45 H 7.949664 6.654980 7.500399 9.294686 11.201831 46 H 5.632076 5.100599 4.219770 5.944624 9.440879 47 H 9.706858 8.492778 8.836558 10.724865 13.291592 48 H 7.932606 7.349267 6.310186 8.009616 11.864275 41 42 43 44 45 41 H 0.000000 42 H 6.041475 0.000000 43 H 10.463963 7.607115 0.000000 44 H 5.538940 4.166622 9.360818 0.000000 45 H 11.637319 9.365281 2.295182 10.335209 0.000000 46 H 8.426323 7.828514 4.766020 7.323459 4.294959 47 H 13.175724 11.237772 4.714517 11.497717 2.454782 48 H 10.460274 10.015472 6.315934 8.905052 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833790 0.0627145 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8987909322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8566750930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2901 1144. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003462 -0.000002321 2 9 0.000000406 -0.000002277 -0.000000402 3 9 -0.000000306 0.000002035 0.000000494 4 8 -0.000000224 0.000001701 0.000000687 5 7 0.000000566 -0.000000832 0.000003315 6 7 0.000000118 -0.000000460 -0.000001698 7 7 -0.000000058 0.000000597 0.000004121 8 7 0.000000201 -0.000000673 0.000005738 9 7 -0.000000255 0.000002020 -0.000000599 10 6 -0.000000033 0.000000176 0.000000183 11 6 0.000000058 -0.000000407 -0.000001769 12 6 0.000000130 -0.000001420 0.000001524 13 6 -0.000000065 0.000000693 0.000000214 14 6 -0.000000294 0.000001167 -0.000003117 15 6 0.000000145 -0.000001214 -0.000001798 16 6 -0.000000004 -0.000000660 0.000000055 17 6 -0.000000477 0.000002398 0.000000505 18 6 0.000000227 -0.000001527 -0.000001854 19 6 0.000000073 -0.000000151 0.000000070 20 6 -0.000000527 0.000002905 0.000000708 21 6 0.000000184 -0.000001663 0.000004144 22 6 0.000000516 -0.000003325 -0.000002226 23 6 -0.000000289 0.000001632 0.000000297 24 6 0.000000081 -0.000000810 -0.000001563 25 6 0.000000067 0.000000508 0.000005656 26 6 0.000000261 -0.000001779 -0.000002008 27 6 -0.000000160 0.000000831 -0.000000877 28 6 0.000000198 -0.000001089 -0.000001819 29 6 -0.000000287 0.000001641 -0.000000576 30 6 -0.000000027 0.000000671 -0.000001084 31 6 -0.000000502 0.000001215 -0.000000695 32 1 0.000000232 -0.000001376 -0.000002160 33 1 0.000000283 -0.000001521 0.000001554 34 1 0.000000529 -0.000002572 0.000001154 35 1 -0.000000451 0.000002194 -0.000002761 36 1 -0.000000383 0.000001746 -0.000003060 37 1 -0.000000214 0.000000720 -0.000004462 38 1 -0.000000268 0.000001820 0.000001975 39 1 -0.000000596 0.000003390 0.000000797 40 1 0.000000189 -0.000001158 -0.000000181 41 1 -0.000000713 0.000004253 0.000000968 42 1 0.000000627 -0.000002853 0.000003836 43 1 0.000000719 -0.000004395 -0.000002319 44 1 -0.000000161 0.000001631 0.000006626 45 1 0.000000492 -0.000003087 -0.000002660 46 1 -0.000000286 0.000001670 -0.000000457 47 1 0.000000263 -0.000001850 -0.000002160 48 1 -0.000000533 0.000002947 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000045 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 3.14D-11 DEPred=-2.03D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00413 0.00455 0.00513 0.00639 Eigenvalues --- 0.00759 0.00942 0.01240 0.01496 0.01652 Eigenvalues --- 0.01710 0.01866 0.01954 0.02035 0.02101 Eigenvalues --- 0.02150 0.02157 0.02164 0.02198 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02250 0.02274 Eigenvalues --- 0.02282 0.02285 0.02289 0.02335 0.02472 Eigenvalues --- 0.02518 0.02680 0.02798 0.03806 0.03893 Eigenvalues --- 0.04998 0.05269 0.05386 0.05616 0.05661 Eigenvalues --- 0.05713 0.06022 0.06555 0.06627 0.06875 Eigenvalues --- 0.07667 0.08429 0.08571 0.09316 0.12378 Eigenvalues --- 0.14539 0.15361 0.15481 0.15886 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16033 0.16106 0.16213 0.16445 0.16893 Eigenvalues --- 0.17626 0.19568 0.21273 0.21921 0.22139 Eigenvalues --- 0.22822 0.22954 0.23291 0.23923 0.24121 Eigenvalues --- 0.24283 0.24734 0.24857 0.25008 0.25253 Eigenvalues --- 0.25540 0.25900 0.26154 0.26639 0.27273 Eigenvalues --- 0.28555 0.29011 0.29872 0.31220 0.32274 Eigenvalues --- 0.32709 0.33206 0.34159 0.34516 0.34525 Eigenvalues --- 0.34602 0.34668 0.34825 0.35056 0.35093 Eigenvalues --- 0.35490 0.35522 0.35566 0.35636 0.35668 Eigenvalues --- 0.35756 0.35871 0.36059 0.36133 0.36375 Eigenvalues --- 0.36593 0.40534 0.41716 0.42145 0.42594 Eigenvalues --- 0.43066 0.43610 0.44326 0.46038 0.46506 Eigenvalues --- 0.46751 0.46931 0.47569 0.47833 0.48015 Eigenvalues --- 0.48302 0.49142 0.49653 0.50211 0.52374 Eigenvalues --- 0.52565 0.53618 0.55441 0.56463 0.61636 Eigenvalues --- 0.64395 0.65581 1.29430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.62172932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67608149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 0.00000 0.00000 -0.00000 -0.00000 2.26769 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A45 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03747 -0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02787 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 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.646891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763374 -1.700968 2.596231 2 9 0 -3.549651 -1.000699 1.766293 3 9 0 -6.991821 -0.957013 -1.399211 4 8 0 -0.814827 0.236710 -1.265436 5 7 0 -2.119518 2.019184 0.700722 6 7 0 1.555866 -1.052561 0.249812 7 7 0 -1.849143 2.725793 -0.421548 8 7 0 -3.659075 3.572200 0.623319 9 7 0 8.633462 0.989831 -1.670601 10 6 0 -1.514217 -0.222280 -0.134432 11 6 0 -0.878670 -1.580694 0.289002 12 6 0 -1.367511 0.817594 1.004225 13 6 0 -2.998777 -0.433050 -0.467700 14 6 0 -0.819024 -2.561836 -0.886269 15 6 0 0.489597 -1.408170 0.897886 16 6 0 -3.943025 -0.806563 0.487206 17 6 0 -3.470937 -0.247114 -1.766967 18 6 0 2.659160 -0.984137 1.074745 19 6 0 -5.286098 -0.988936 0.207945 20 6 0 -4.810078 -0.419450 -2.100302 21 6 0 -3.204148 2.529821 1.300451 22 6 0 2.417768 -1.300151 2.383178 23 6 0 -5.695350 -0.787460 -1.100801 24 6 0 3.954236 -0.573962 0.498326 25 6 0 -2.799477 3.644612 -0.422089 26 6 0 5.152411 -0.726702 1.207244 27 6 0 3.990747 -0.016960 -0.785896 28 6 0 6.357889 -0.324132 0.655497 29 6 0 5.190815 0.387112 -1.349236 30 6 0 6.380001 0.235884 -0.627334 31 6 0 7.626231 0.652559 -1.204407 32 1 0 -1.530070 -1.997450 1.061938 33 1 0 -0.313407 1.081757 1.107987 34 1 0 -1.735715 0.429449 1.952737 35 1 0 -0.160530 -2.178974 -1.666712 36 1 0 -1.815231 -2.714727 -1.308036 37 1 0 -0.436404 -3.526995 -0.546318 38 1 0 -1.012981 1.183457 -1.365951 39 1 0 -2.758204 0.034062 -2.532335 40 1 0 -5.982964 -1.275758 0.984984 41 1 0 -5.163969 -0.272676 -3.113395 42 1 0 -3.613551 2.120762 2.212679 43 1 0 3.102700 -1.306965 3.218029 44 1 0 -2.867027 4.390537 -1.200759 45 1 0 5.152882 -1.174323 2.194789 46 1 0 3.064500 0.097352 -1.336241 47 1 0 7.280858 -0.447190 1.210435 48 1 0 5.210500 0.820036 -2.342910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755574 4.676628 0.000000 4 O 4.599760 4.266359 6.292704 0.000000 5 N 5.073811 3.507195 6.083321 2.957229 0.000000 6 N 2.560109 5.326228 8.705823 3.094896 4.811173 7 N 5.960574 4.643825 6.400470 2.824445 1.353472 8 N 7.159381 4.714845 5.975917 4.773115 2.188169 9 N 9.347970 12.814160 15.748439 9.486913 11.059355 10 C 3.851034 2.891658 5.669537 1.406765 2.467394 11 C 2.834446 3.106915 6.372570 2.392344 3.829927 12 C 3.663101 2.940863 6.368563 2.407124 1.449637 13 C 5.014885 2.369896 4.133600 2.419628 2.855128 14 C 3.920827 4.114554 6.398593 2.824119 5.019518 15 C 1.745011 4.151588 7.839120 3.014484 4.311973 16 C 5.234323 1.352219 3.588365 3.734406 3.369809 17 C 6.251447 3.613587 3.610516 2.746004 3.612745 18 C 2.534318 6.247227 9.963063 4.362970 5.656465 19 C 6.542707 2.333202 2.343813 4.864702 4.395320 20 C 7.400208 4.108172 2.353828 4.133954 4.586042 21 C 5.943051 3.577842 5.813145 4.189389 1.340465 22 C 1.715536 6.006688 10.147145 5.111164 5.868186 23 C 7.497844 3.587439 1.341132 4.989542 4.889714 24 C 3.981575 7.622215 11.115913 5.148981 6.607258 25 C 7.097844 5.189479 6.301227 4.032848 2.089274 26 C 4.705542 8.724305 12.422923 6.530715 7.789571 27 C 4.968964 8.021160 11.039776 4.836098 6.609936 28 C 6.079533 9.992545 13.521727 7.446636 8.795431 29 C 6.287211 9.382340 12.256663 6.008110 7.765756 30 C 6.759383 10.288663 13.447097 7.223069 8.785541 31 C 8.190405 11.681552 14.707689 8.451516 10.023812 32 H 2.775219 2.359733 6.080336 3.304499 4.075693 33 H 3.334349 3.904262 7.419153 2.568786 2.075253 34 H 3.346372 2.317422 6.386272 3.352882 2.059637 35 H 4.388026 4.965883 6.944875 2.534691 5.202587 36 H 4.787507 3.923978 5.467627 3.116666 5.151467 37 H 3.827462 4.628461 7.092653 3.850430 5.928582 38 H 5.212891 4.584342 6.350532 0.972470 2.488775 39 H 6.458640 4.491694 4.493297 2.328693 3.847243 40 H 6.949101 2.570431 2.608405 5.836231 5.085633 41 H 8.353038 5.191088 2.597650 4.752837 5.391547 42 H 5.823247 3.153864 5.825045 4.845594 2.128019 43 H 2.452410 6.815799 11.105887 6.150724 6.683687 44 H 8.043841 6.191510 6.756449 4.633571 3.130130 45 H 4.439176 8.714806 12.667196 7.041145 8.081988 46 H 4.898313 7.387721 10.111638 3.882475 5.892088 47 H 6.780116 10.858880 14.518248 8.493396 9.731900 48 H 7.108270 9.845856 12.367098 6.148641 8.026881 6 7 8 9 10 6 N 0.000000 7 N 5.130377 0.000000 8 N 6.980223 2.254773 0.000000 9 N 7.612603 10.698538 12.768600 0.000000 10 C 3.203501 2.980896 4.424102 10.334622 0.000000 11 C 2.491471 4.471300 5.864702 10.046308 1.558366 12 C 3.551443 2.430231 3.603361 10.353928 1.549000 13 C 4.652246 3.361856 4.203372 11.780516 1.536038 14 C 3.034583 5.407044 6.926119 10.128129 2.553835 15 C 1.297455 4.929529 6.487753 8.869616 2.547015 16 C 5.509507 4.205676 4.390070 12.886085 2.574282 17 C 5.475846 3.643974 4.509548 12.167818 2.548439 18 C 1.379295 6.027211 7.802825 6.864820 4.411305 19 C 6.842388 5.099817 4.860421 14.184450 3.864204 20 C 6.815358 4.634426 4.967513 13.524033 3.842684 21 C 6.049383 2.199937 1.323639 12.301533 3.533952 22 C 2.314179 6.502402 7.985294 7.766080 4.791729 23 C 7.380688 5.253345 5.111324 14.449854 4.328415 24 C 2.458250 6.738973 8.669993 5.389328 5.516161 25 C 6.440799 1.321879 1.355371 11.803336 4.085033 26 C 3.736041 7.974613 9.821599 4.831790 6.818978 27 C 2.841444 6.462179 8.566664 4.832301 5.547178 28 C 4.873871 8.821420 10.748116 3.509339 7.912295 29 C 4.224035 7.476032 9.610219 3.509752 6.841386 30 C 5.069690 8.600047 10.652614 2.595174 7.922849 31 C 6.470821 9.731078 11.799280 1.160001 9.244348 32 H 3.327967 4.961004 5.978800 10.940201 2.140744 33 H 2.964111 2.720444 4.198893 9.368856 2.164731 34 H 3.991342 3.305040 3.917084 10.998293 2.197745 35 H 2.808538 5.334659 7.110560 9.347494 2.830018 36 H 4.068659 5.512374 6.830471 11.091907 2.771326 37 H 3.275024 6.411611 7.883668 10.194518 3.500353 38 H 3.769541 1.992452 4.082291 9.653194 1.934935 39 H 5.247121 3.539382 4.825778 11.464123 2.713513 40 H 7.577879 5.922771 5.388317 15.027473 4.725740 41 H 7.554837 5.217751 5.568734 13.929992 4.711417 42 H 6.375397 3.227746 2.152861 12.897604 3.925045 43 H 3.356744 7.350538 8.732718 7.730673 5.807879 44 H 7.161944 2.101102 2.150413 12.001949 4.923944 45 H 4.091001 8.431161 10.131613 5.633759 7.126139 46 H 2.472618 5.647057 7.817985 5.649926 4.744592 47 H 5.836506 9.802454 11.669718 3.492125 8.900145 48 H 4.856457 7.560563 9.748963 3.492492 7.154412 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910927 3.075427 0.000000 15 C 1.507534 2.900721 3.870974 2.495323 0.000000 16 C 3.166833 3.088441 1.393901 3.837551 4.492073 17 C 3.567252 3.638340 1.394849 3.628527 4.912771 18 C 3.672808 4.411948 5.890254 4.293306 2.217677 19 C 4.447715 4.387817 2.448947 4.860666 5.831846 20 C 4.744810 4.797878 2.438521 4.689584 6.168731 21 C 4.829825 2.528380 3.456463 6.032870 5.414202 22 C 3.915454 4.551339 6.182097 4.770529 2.436309 23 C 5.075547 5.073216 2.792477 5.193553 6.529440 24 C 4.941083 5.523889 7.021214 5.352826 3.585983 25 C 5.612395 3.475188 4.082785 6.531283 6.171787 26 C 6.160066 6.703391 8.326677 6.588517 4.722493 27 C 5.226078 5.710686 7.009125 5.442459 4.126577 28 C 7.353982 7.817093 9.424470 7.674141 5.972499 29 C 6.587469 6.981099 8.277633 6.710350 5.511266 30 C 7.538431 7.938785 9.403959 7.727887 6.302862 31 C 8.919139 9.262434 10.705704 9.041896 7.719961 32 H 1.093361 2.820324 2.635193 2.149332 2.110264 33 H 2.842341 1.091642 3.462462 4.184313 2.624632 34 H 2.746491 1.088993 2.863170 4.224696 3.072713 35 H 2.167598 4.191674 3.541402 1.090545 2.755715 36 H 2.171108 4.245503 2.704255 1.092563 3.447523 37 H 2.163665 4.706017 4.018014 1.092473 2.726283 38 H 3.224506 2.424311 2.713548 3.780864 3.754894 39 H 3.755000 3.880104 2.130443 3.634369 4.939094 40 H 5.160542 5.068028 3.424298 5.641087 6.474501 41 H 5.625922 5.705837 3.422496 5.392485 7.024424 42 H 4.988074 2.864141 3.752909 6.272127 5.569368 43 H 4.950297 5.421943 7.181668 5.813766 3.495943 44 H 6.467500 4.458299 4.880750 7.254564 7.021128 45 H 6.338516 6.921033 8.607432 6.861616 4.845913 46 H 4.583213 5.063521 6.148091 4.728161 3.726667 47 H 8.289256 8.742796 10.415721 8.629947 6.866032 48 H 7.054677 7.380620 8.513453 7.064986 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630655 6.796810 0.000000 19 C 1.383869 2.783054 7.992402 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512658 4.146276 6.839388 4.231989 4.779365 22 C 6.655676 7.280757 1.367527 8.011120 8.550963 23 C 2.364904 2.384065 8.635364 1.385964 1.384970 24 C 7.900693 7.769914 1.475711 9.254204 9.142753 25 C 4.684814 4.171941 7.311810 5.296225 4.834823 26 C 9.124242 9.134444 2.510006 10.489511 10.501688 27 C 8.073970 7.529422 2.484057 9.380422 8.907534 28 C 10.313578 10.123244 3.780472 11.671534 11.503347 29 C 9.392785 8.694981 3.763680 10.681013 10.061436 30 C 10.435217 9.928395 4.269682 11.759921 11.305616 31 C 11.782965 11.147781 5.704831 13.092650 12.514536 32 H 2.751524 3.851409 4.310059 3.981728 4.821649 33 H 4.138266 4.472276 3.620108 5.461273 5.724228 34 H 2.923649 4.159919 4.699364 4.202538 5.157466 35 H 4.564005 3.834179 4.110216 5.585873 4.990212 36 H 3.375128 3.006840 5.356563 4.162148 3.855526 37 H 4.556897 4.632061 4.321630 5.525414 5.585761 38 H 3.997440 2.872089 4.913256 5.045392 4.186470 39 H 3.350832 1.082975 6.587532 3.865994 2.145347 40 H 2.151576 3.865440 8.647509 1.082441 3.409973 41 H 3.839279 2.163303 8.902137 3.399889 1.083115 42 H 3.413948 4.633007 7.090994 4.060368 5.146470 43 H 7.572981 8.317823 2.212377 8.918166 9.575196 44 H 5.569277 4.710956 8.037648 6.064246 5.265036 45 H 9.262106 9.535485 2.740313 10.627992 10.875578 46 H 7.297083 6.558667 2.673345 8.561368 7.928420 47 H 11.252900 11.158228 4.654762 12.618512 12.536047 48 H 9.718148 8.765721 4.630847 10.952526 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888172 0.000000 23 C 4.793375 8.844412 0.000000 24 C 7.843426 2.537863 9.783521 0.000000 25 C 2.091330 7.716207 5.337601 8.015995 0.000000 26 C 8.969153 3.031491 11.090748 1.400543 9.219308 27 C 7.912360 3.763492 9.721795 1.400290 7.723122 28 C 9.999678 4.411581 12.189332 2.421708 10.038400 29 C 9.060212 4.946470 10.952166 2.422041 8.678461 30 C 10.041634 5.207867 12.127881 2.794154 9.794099 31 C 11.273665 6.619058 13.399586 4.229327 10.874732 32 H 4.832764 4.221056 4.846759 5.693995 5.970477 33 H 3.238875 3.841733 6.110485 4.617994 3.884573 34 H 2.644491 4.519758 5.146228 5.957993 4.136262 35 H 6.343534 4.880733 5.735050 4.918816 6.513623 36 H 6.019849 5.791750 4.337352 6.413468 6.495755 37 H 6.910570 4.656938 5.955587 5.393459 7.551920 38 H 3.704539 5.656352 5.087180 5.589033 3.184294 39 H 4.595424 7.261753 3.369127 7.389955 4.182214 40 H 4.722687 8.516328 2.161401 9.973830 6.026980 41 H 5.583630 9.420761 2.144272 9.812082 5.308398 42 H 1.080324 6.936030 4.875529 8.214130 3.150689 43 H 7.627212 1.079887 9.814676 2.942650 8.520814 44 H 3.135597 8.553221 5.900937 8.605972 1.080414 45 H 9.184795 2.744480 11.344369 2.162215 9.659721 46 H 7.222533 4.025587 8.807570 2.146609 6.914113 47 H 10.899818 5.074693 13.184823 3.404348 11.000961 48 H 9.327580 5.884765 11.093441 3.405004 8.707900 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149491 8.073728 7.527961 8.391105 33 H 5.758085 4.829049 6.832822 6.067697 6.966244 34 H 7.024153 6.363313 8.231473 7.673438 8.518162 35 H 6.212573 4.762692 7.163999 5.943272 7.049141 36 H 7.669871 6.423391 8.739010 7.662101 8.736778 37 H 6.492417 5.654856 7.606911 6.901486 7.786475 38 H 6.948532 5.178296 7.790301 6.254720 7.489969 39 H 8.782997 6.971440 9.664042 8.044331 9.336838 40 H 11.151119 10.207620 12.381874 11.535470 12.558963 41 H 11.193827 9.449416 12.122723 10.524692 11.819576 42 H 9.271518 8.449062 10.384216 9.654514 10.558860 43 H 2.929381 4.299321 4.257791 5.300004 5.282793 44 H 9.813053 8.162548 10.524869 8.998793 10.153693 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797791 0.000000 33 H 8.280654 3.311179 0.000000 34 H 9.882478 2.593386 1.778221 0.000000 35 H 8.298491 3.058451 4.284238 4.731330 0.000000 36 H 10.024498 2.492505 4.744042 4.530431 1.775870 37 H 9.105374 2.474288 4.898208 4.856638 1.774415 38 H 8.657016 4.034873 2.572959 3.479162 3.481821 39 H 10.487250 4.307453 4.508507 4.617107 3.520616 40 H 13.918406 4.511655 6.141408 4.677970 6.461272 41 H 12.964934 5.797713 6.571340 6.157239 5.546284 42 H 11.839121 4.756550 3.631917 2.540546 6.742459 43 H 6.622689 5.156360 4.672051 5.293993 5.938835 44 H 11.139163 6.907506 4.774862 5.187931 7.120443 45 H 4.583611 6.828084 6.012599 7.076966 6.644762 46 H 4.597285 5.590127 4.284105 5.828355 3.961273 47 H 2.675854 8.947502 7.747324 9.089450 8.164025 48 H 2.675816 8.060180 6.518492 8.176494 6.188640 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980301 4.815869 0.000000 39 H 3.153402 4.692136 2.393191 0.000000 40 H 4.969766 6.178777 6.022904 4.948357 0.000000 41 H 4.520728 6.287317 4.733348 2.493878 4.298097 42 H 6.245905 7.042974 4.521957 5.253673 4.319456 43 H 6.830308 5.623531 6.644840 8.319569 9.356108 44 H 7.183492 8.308040 3.708118 4.556732 6.825939 45 H 7.949669 6.654987 7.500391 9.294685 11.201830 46 H 5.632083 5.100607 4.219757 5.944621 9.440875 47 H 9.706867 8.492791 8.836545 10.724863 13.291589 48 H 7.932617 7.349282 6.310169 8.009612 11.864269 41 42 43 44 45 41 H 0.000000 42 H 6.041473 0.000000 43 H 10.463962 7.607106 0.000000 44 H 5.538923 4.166622 9.360815 0.000000 45 H 11.637319 9.365268 2.295182 10.335199 0.000000 46 H 8.426321 7.828498 4.766020 7.323441 4.294959 47 H 13.175723 11.237749 4.714515 11.497696 2.454782 48 H 10.460271 10.015446 6.315932 8.905022 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833791 0.0627146 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8996310535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8575151883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2445 949. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003571 -0.000002277 2 9 0.000000387 -0.000002283 -0.000000381 3 9 -0.000000346 0.000001977 0.000000446 4 8 -0.000000335 0.000001642 0.000000582 5 7 0.000000114 -0.000000841 0.000003390 6 7 -0.000000015 -0.000000251 -0.000001672 7 7 0.000000059 0.000000616 0.000004359 8 7 0.000000208 -0.000000767 0.000005741 9 7 -0.000000318 0.000001805 -0.000000633 10 6 -0.000000049 0.000000249 0.000000125 11 6 -0.000000006 -0.000000468 -0.000001751 12 6 0.000000220 -0.000001262 0.000001545 13 6 -0.000000155 0.000000663 0.000000319 14 6 -0.000000288 0.000001199 -0.000003064 15 6 0.000000156 -0.000001246 -0.000001964 16 6 0.000000167 -0.000000496 -0.000000206 17 6 -0.000000371 0.000002441 0.000000678 18 6 0.000000279 -0.000001591 -0.000001732 19 6 0.000000066 -0.000000202 0.000000062 20 6 -0.000000418 0.000002911 0.000000643 21 6 0.000000406 -0.000001850 0.000004137 22 6 0.000000492 -0.000003235 -0.000002169 23 6 -0.000000326 0.000001533 0.000000471 24 6 0.000000079 -0.000000764 -0.000001542 25 6 0.000000045 0.000000682 0.000005524 26 6 0.000000264 -0.000001758 -0.000002003 27 6 -0.000000183 0.000000906 -0.000000803 28 6 0.000000197 -0.000001100 -0.000001768 29 6 -0.000000318 0.000001604 -0.000000632 30 6 -0.000000166 0.000000550 -0.000001048 31 6 -0.000000209 0.000001483 -0.000000780 32 1 0.000000188 -0.000001412 -0.000002199 33 1 0.000000308 -0.000001512 0.000001643 34 1 0.000000479 -0.000002550 0.000001080 35 1 -0.000000442 0.000002198 -0.000002747 36 1 -0.000000365 0.000001761 -0.000003053 37 1 -0.000000211 0.000000703 -0.000004467 38 1 -0.000000279 0.000001793 0.000001885 39 1 -0.000000562 0.000003465 0.000000819 40 1 0.000000200 -0.000001198 -0.000000193 41 1 -0.000000732 0.000004245 0.000000945 42 1 0.000000586 -0.000002900 0.000003734 43 1 0.000000703 -0.000004440 -0.000002358 44 1 -0.000000112 0.000001674 0.000006641 45 1 0.000000490 -0.000003079 -0.000002660 46 1 -0.000000306 0.000001660 -0.000000462 47 1 0.000000273 -0.000001878 -0.000002194 48 1 -0.000000503 0.000002895 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000111 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 205 DE= 3.05D-11 DEPred=-4.65D-12 R=-6.56D+00 Trust test=-6.56D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.20188733D-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= 2.70540850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 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 0.000300 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.760047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700895 2.596252 2 9 0 -3.549673 -1.000735 1.766275 3 9 0 -6.991790 -0.957095 -1.399286 4 8 0 -0.814826 0.236769 -1.265395 5 7 0 -2.119574 2.019199 0.700762 6 7 0 1.555875 -1.052521 0.249823 7 7 0 -1.849177 2.725834 -0.421485 8 7 0 -3.659160 3.572184 0.623337 9 7 0 8.633503 0.989672 -1.670675 10 6 0 -1.514224 -0.222246 -0.134407 11 6 0 -0.878661 -1.580654 0.289021 12 6 0 -1.367555 0.817617 1.004265 13 6 0 -2.998776 -0.433040 -0.467700 14 6 0 -0.819003 -2.561790 -0.886254 15 6 0 0.489605 -1.408118 0.897903 16 6 0 -3.943030 -0.806591 0.487184 17 6 0 -3.470918 -0.247096 -1.766973 18 6 0 2.659172 -0.984096 1.074753 19 6 0 -5.286094 -0.988995 0.207898 20 6 0 -4.810049 -0.419462 -2.100332 21 6 0 -3.204234 2.529802 1.300465 22 6 0 2.417780 -1.300091 2.383190 23 6 0 -5.695328 -0.787511 -1.100852 24 6 0 3.954252 -0.573950 0.498323 25 6 0 -2.799529 3.644635 -0.422041 26 6 0 5.152428 -0.726699 1.207238 27 6 0 3.990768 -0.016976 -0.785912 28 6 0 6.357912 -0.324169 0.655474 29 6 0 5.190842 0.387057 -1.349268 30 6 0 6.380029 0.235816 -0.627370 31 6 0 7.626266 0.652443 -1.204463 32 1 0 -1.530054 -1.997422 1.061956 33 1 0 -0.313457 1.081794 1.108050 34 1 0 -1.735771 0.429454 1.952766 35 1 0 -0.160520 -2.178914 -1.666700 36 1 0 -1.815210 -2.714699 -1.308016 37 1 0 -0.436362 -3.526943 -0.546309 38 1 0 -1.012989 1.183514 -1.365901 39 1 0 -2.758180 0.034109 -2.532324 40 1 0 -5.982965 -1.275847 0.984921 41 1 0 -5.163927 -0.272681 -3.113429 42 1 0 -3.613659 2.120717 2.212671 43 1 0 3.102714 -1.306901 3.218040 44 1 0 -2.867067 4.390573 -1.200698 45 1 0 5.152895 -1.174298 2.194793 46 1 0 3.064520 0.097343 -1.336254 47 1 0 7.280881 -0.447237 1.210409 48 1 0 5.210531 0.819956 -2.342952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447646 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599740 4.266360 6.292704 0.000000 5 N 5.073799 3.507207 6.083339 2.957228 0.000000 6 N 2.560109 5.326249 8.705817 3.094895 4.811210 7 N 5.960549 4.643845 6.400511 2.824449 1.353472 8 N 7.159376 4.714858 5.975935 4.773106 2.188169 9 N 9.347972 12.814216 15.748439 9.486940 11.059490 10 C 3.851027 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106911 6.372563 2.392344 3.829927 12 C 3.663090 2.940868 6.368570 2.407125 1.449637 13 C 5.014889 2.369896 4.133600 2.419628 2.855131 14 C 3.920834 4.114530 6.398558 2.824128 5.019519 15 C 1.745011 4.151602 7.839118 3.014473 4.311982 16 C 5.234337 1.352219 3.588365 3.734406 3.369821 17 C 6.251447 3.613587 3.610516 2.746003 3.612747 18 C 2.534318 6.247258 9.963065 4.362965 5.656506 19 C 6.542723 2.333202 2.343813 4.864702 4.395337 20 C 7.400212 4.108172 2.353828 4.133953 4.586050 21 C 5.943052 3.577848 5.813147 4.189381 1.340465 22 C 1.715535 6.006720 10.147156 5.111149 5.868205 23 C 7.497855 3.587439 1.341132 4.989542 4.889729 24 C 3.981576 7.622252 11.115914 5.148987 6.607327 25 C 7.097826 5.189499 6.301268 4.032845 2.089274 26 C 4.705541 8.724344 12.422925 6.530720 7.789640 27 C 4.968965 8.021202 11.039774 4.836116 6.610029 28 C 6.079533 9.992590 13.521729 7.446647 8.795521 29 C 6.287213 9.382387 12.256662 6.008133 7.765868 30 C 6.759385 10.288711 13.447097 7.223089 8.785650 31 C 8.190407 11.681605 14.707689 8.451540 10.023937 32 H 2.775222 2.359726 6.080341 3.304500 4.075688 33 H 3.334321 3.904265 7.419160 2.568789 2.075252 34 H 3.346378 2.317426 6.386275 3.352883 2.059637 35 H 4.388036 4.965861 6.944825 2.534696 5.202588 36 H 4.787511 3.923939 5.467584 3.116688 5.151467 37 H 3.827471 4.628442 7.092624 3.850434 5.928582 38 H 5.212867 4.584347 6.350542 0.972470 2.488774 39 H 6.458634 4.491694 4.493296 2.328692 3.847238 40 H 6.949122 2.570430 2.608405 5.836231 5.085653 41 H 8.353040 5.191087 2.597650 4.752836 5.391554 42 H 5.823261 3.153859 5.825027 4.845583 2.128019 43 H 2.452409 6.815835 11.105903 6.150709 6.683706 44 H 8.043818 6.191534 6.756503 4.633570 3.130130 45 H 4.439175 8.714840 12.667200 7.041143 8.082039 46 H 4.898315 7.387761 10.111636 3.882497 5.892181 47 H 6.780116 10.858925 14.518251 8.493406 9.731989 48 H 7.108273 9.845904 12.367095 6.148671 8.027006 6 7 8 9 10 6 N 0.000000 7 N 5.130399 0.000000 8 N 6.980258 2.254773 0.000000 9 N 7.612600 10.698659 12.768768 0.000000 10 C 3.203514 2.980903 4.424096 10.334662 0.000000 11 C 2.491471 4.471304 5.864699 10.046305 1.558366 12 C 3.551484 2.430230 3.603360 10.354036 1.549000 13 C 4.652251 3.361875 4.203367 11.780542 1.536038 14 C 3.034569 5.407054 6.926110 10.128083 2.553835 15 C 1.297454 4.929528 6.487762 8.869614 2.547016 16 C 5.509517 4.205701 4.390079 12.886120 2.574282 17 C 5.475840 3.643995 4.509537 12.167822 2.548439 18 C 1.379295 6.027231 7.802870 6.864821 4.411317 19 C 6.842392 5.099850 4.860438 14.184475 3.864204 20 C 6.815349 4.634456 4.967510 13.524029 3.842684 21 C 6.049424 2.199937 1.323639 12.301695 3.533944 22 C 2.314179 6.502399 7.985320 7.766083 4.791732 23 C 7.380685 5.253381 5.111335 14.449861 4.328415 24 C 2.458250 6.739020 8.670069 5.389328 5.516183 25 C 6.440824 1.321879 1.355371 11.803480 4.085034 26 C 3.736040 7.974659 9.821681 4.831790 6.818998 27 C 2.841443 6.462257 8.566764 4.832301 5.547209 28 C 4.873869 8.821488 10.748225 3.509339 7.912321 29 C 4.224034 7.476130 9.610346 3.509752 6.841422 30 C 5.069688 8.600140 10.652743 2.595174 7.922882 31 C 6.470819 9.731188 11.799431 1.160001 9.244385 32 H 3.327966 4.961006 5.978795 10.940196 2.140744 33 H 2.964162 2.720437 4.198895 9.368986 2.164732 34 H 3.991390 3.305039 3.917085 10.998409 2.197745 35 H 2.808529 5.334667 7.110547 9.347449 2.830015 36 H 4.068650 5.512394 6.830459 11.091865 2.771330 37 H 3.274997 6.411618 7.883661 10.194433 3.500353 38 H 3.769546 1.992456 4.082283 9.653252 1.934936 39 H 5.247112 3.539394 4.825758 11.464117 2.713512 40 H 7.577886 5.922807 5.388341 15.027505 4.725740 41 H 7.554823 5.217780 5.568729 13.929973 4.711417 42 H 6.375444 3.227746 2.152861 12.897775 3.925032 43 H 3.356744 7.350531 8.732748 7.730680 5.807882 44 H 7.161962 2.101102 2.150413 12.002088 4.923948 45 H 4.091001 8.431189 10.131677 5.633759 7.126153 46 H 2.472618 5.647139 7.818081 5.649926 4.744626 47 H 5.836505 9.802521 11.669829 3.492125 8.900170 48 H 4.856456 7.560679 9.749105 3.492492 7.154452 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528183 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166828 3.088445 1.393901 3.837525 4.492080 17 C 3.567252 3.638339 1.394849 3.628516 4.912767 18 C 3.672808 4.411991 5.890263 4.293294 2.217677 19 C 4.447708 4.387823 2.448947 4.860633 5.831850 20 C 4.744807 4.797881 2.438521 4.689564 6.168727 21 C 4.829820 2.528380 3.456451 6.032858 5.414215 22 C 3.915454 4.551360 6.182105 4.770525 2.436309 23 C 5.075541 5.073222 2.792477 5.193522 6.529440 24 C 4.941083 5.523953 7.021228 5.352805 3.585983 25 C 5.612396 3.475188 4.082795 6.531285 6.171788 26 C 6.160064 6.703453 8.326691 6.588494 4.722493 27 C 5.226079 5.710770 7.009143 5.442430 4.126578 28 C 7.353980 7.817171 9.424488 7.674111 5.972498 29 C 6.587468 6.981194 8.277654 6.710314 5.511266 30 C 7.538429 7.938878 9.403980 7.727851 6.302862 31 C 8.919136 9.262536 10.705728 9.041853 7.719960 32 H 1.093361 2.820315 2.635200 2.149332 2.110265 33 H 2.842340 1.091642 3.462463 4.184320 2.624640 34 H 2.746492 1.088993 2.863168 4.224694 3.072736 35 H 2.167598 4.191680 3.541380 1.090545 2.755717 36 H 2.171108 4.245503 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726277 38 H 3.224506 2.424312 2.713552 3.780873 3.754884 39 H 3.755002 3.880101 2.130443 3.634371 4.939088 40 H 5.160534 5.068035 3.424298 5.641051 6.474507 41 H 5.625919 5.705839 3.422496 5.392467 7.024417 42 H 4.988065 2.864140 3.752885 6.272106 5.569387 43 H 4.950297 5.421962 7.181677 5.813763 3.495943 44 H 6.467502 4.458298 4.880766 7.254571 7.021125 45 H 6.338514 6.921080 8.607443 6.861599 4.845912 46 H 4.583216 5.063607 6.148109 4.728133 3.726668 47 H 8.289253 8.742871 10.415738 8.629916 6.866031 48 H 7.054677 7.380724 8.513477 7.064945 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512657 4.146258 6.839441 4.231993 4.779353 22 C 6.655695 7.280756 1.367527 8.011138 8.550964 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900715 7.769913 1.475711 9.254220 9.142748 25 C 4.684836 4.171951 7.311836 5.296258 4.834846 26 C 9.124265 9.134443 2.510006 10.489529 10.501684 27 C 8.073996 7.529422 2.484057 9.380439 8.907529 28 C 10.313605 10.123245 3.780473 11.671554 11.503343 29 C 9.392814 8.694982 3.763681 10.681033 10.061431 30 C 10.435247 9.928397 4.269682 11.759943 11.305612 31 C 11.782998 11.147784 5.704832 13.092674 12.514531 32 H 2.751525 3.851419 4.310059 3.981730 4.821658 33 H 4.138269 4.472278 3.620157 5.461278 5.724232 34 H 2.923650 4.159917 4.699420 4.202541 5.157465 35 H 4.563975 3.834151 4.110209 5.585833 4.990173 36 H 3.375091 3.006838 5.356554 4.162101 3.855508 37 H 4.556878 4.632056 4.321603 5.525387 5.585747 38 H 3.997447 2.872094 4.913257 5.045400 4.186477 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413931 4.632977 7.091060 4.060352 5.146441 43 H 7.573004 8.317823 2.212377 8.918190 9.575200 44 H 5.569305 4.710975 8.037665 6.064288 5.265070 45 H 9.262126 9.535483 2.740314 10.628009 10.875575 46 H 7.297107 6.558667 2.673345 8.561384 7.928414 47 H 11.252927 11.158228 4.654763 12.618533 12.536043 48 H 9.718179 8.765724 4.630847 10.952546 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888208 0.000000 23 C 4.793374 8.844422 0.000000 24 C 7.843509 2.537864 9.783525 0.000000 25 C 2.091331 7.716213 5.337635 8.016051 0.000000 26 C 8.969242 3.031492 11.090753 1.400543 9.219367 27 C 7.912465 3.763493 9.721799 1.400290 7.723207 28 C 9.999790 4.411583 12.189338 2.421708 10.038484 29 C 9.060339 4.946472 10.952170 2.422041 8.678571 30 C 10.041764 5.207869 12.127887 2.794155 9.794207 31 C 11.273814 6.619061 13.399592 4.229327 10.874860 32 H 4.832755 4.221057 4.846765 5.693994 5.970478 33 H 3.238880 3.841746 6.110490 4.618072 3.884570 34 H 2.644493 4.519798 5.146230 5.958068 4.136263 35 H 6.343521 4.880734 5.735006 4.918798 6.513621 36 H 6.019830 5.791746 4.337314 6.413451 6.495764 37 H 6.910561 4.656927 5.955563 5.393414 7.551922 38 H 3.704532 5.656337 5.087189 5.589051 3.184291 39 H 4.595401 7.261744 3.369127 7.389945 4.182212 40 H 4.722698 8.516352 2.161401 9.973852 6.027018 41 H 5.583616 9.420757 2.144272 9.812069 5.308419 42 H 1.080324 6.936083 4.875507 8.214225 3.150689 43 H 7.627252 1.079887 9.814690 2.942651 8.520819 44 H 3.135597 8.553217 5.900982 8.606018 1.080414 45 H 9.184868 2.744481 11.344374 2.162215 9.659761 46 H 7.222633 4.025588 8.807572 2.146609 6.914198 47 H 10.899932 5.074695 13.184830 3.404348 11.001044 48 H 9.327719 5.884767 11.093445 3.405004 8.708029 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803779 6.149492 8.073723 7.527960 8.391102 33 H 5.758158 4.829155 6.832914 6.067815 6.966356 34 H 7.024228 6.363403 8.231562 7.673538 8.518263 35 H 6.212557 4.762662 7.163974 5.943235 7.049107 36 H 7.669852 6.423369 8.738984 7.662072 8.736747 37 H 6.492371 5.654800 7.606852 6.901418 7.786406 38 H 6.948548 5.178334 7.790330 6.254769 7.490011 39 H 8.782988 6.971432 9.664034 8.044324 9.336830 40 H 11.151142 10.207642 12.381901 11.535496 12.558990 41 H 11.193814 9.449400 12.122708 10.524674 11.819559 42 H 9.271621 8.449173 10.384342 9.654648 10.559000 43 H 2.929383 4.299323 4.257795 5.300007 5.282797 44 H 9.813100 8.162624 10.524942 8.998895 10.153792 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280776 3.311164 0.000000 34 H 9.882588 2.593374 1.778220 0.000000 35 H 8.298450 3.058451 4.284255 4.731334 0.000000 36 H 10.024461 2.492502 4.744049 4.530420 1.775871 37 H 9.105296 2.474291 4.898211 4.856636 1.774414 38 H 8.657067 4.034873 2.572961 3.479162 3.481825 39 H 10.487243 4.307465 4.508507 4.617104 3.520599 40 H 13.918437 4.511654 6.141413 4.677974 6.461230 41 H 12.964916 5.797723 6.571343 6.157238 5.546245 42 H 11.839279 4.756534 3.631925 2.540548 6.742441 43 H 6.622695 5.156361 4.672060 5.294033 5.938837 44 H 11.139284 6.907509 4.774857 5.187931 7.120444 45 H 4.583611 6.828079 6.012651 7.077027 6.644754 46 H 4.597285 5.590131 4.284215 5.828442 3.961240 47 H 2.675854 8.947497 7.747412 9.089537 8.164001 48 H 2.675816 8.060180 6.518621 8.176600 6.188597 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980323 4.815874 0.000000 39 H 3.153422 4.692141 2.393192 0.000000 40 H 4.969713 6.178746 6.022914 4.948357 0.000000 41 H 4.520716 6.287304 4.733355 2.493877 4.298097 42 H 6.245871 7.042958 4.521948 5.253642 4.319448 43 H 6.830304 5.623520 6.644824 8.319560 9.356140 44 H 7.183510 8.308045 3.708116 4.556738 6.825986 45 H 7.949653 6.654951 7.500396 9.294675 11.201852 46 H 5.632063 5.100553 4.219802 5.944612 9.440895 47 H 9.706839 8.492732 8.836572 10.724854 13.291616 48 H 7.932585 7.349208 6.310230 8.009605 11.864295 41 42 43 44 45 41 H 0.000000 42 H 6.041443 0.000000 43 H 10.463960 7.607167 0.000000 44 H 5.538958 4.166622 9.360809 0.000000 45 H 11.637309 9.365357 2.295182 10.335228 0.000000 46 H 8.426305 7.828601 4.766021 7.323519 4.294959 47 H 13.175709 11.237879 4.714519 11.497769 2.454782 48 H 10.460252 10.015588 6.315936 8.905146 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833790 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969246450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548088186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000005 -0.000004 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3061 377. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000003516 -0.000002409 2 9 0.000000363 -0.000002272 -0.000000411 3 9 -0.000000389 0.000002045 0.000000474 4 8 -0.000000222 0.000001799 0.000000644 5 7 0.000000195 -0.000001029 0.000003219 6 7 0.000000068 -0.000000512 -0.000001588 7 7 0.000000085 0.000000559 0.000004092 8 7 0.000000343 -0.000000748 0.000005697 9 7 -0.000000436 0.000001988 -0.000000522 10 6 -0.000000057 0.000000119 0.000000263 11 6 0.000000047 -0.000000326 -0.000001797 12 6 0.000000304 -0.000001354 0.000001445 13 6 -0.000000151 0.000000722 0.000000133 14 6 -0.000000273 0.000001119 -0.000003136 15 6 0.000000230 -0.000001194 -0.000001777 16 6 0.000000103 -0.000000601 0.000000106 17 6 -0.000000377 0.000002414 0.000000605 18 6 0.000000135 -0.000001502 -0.000001872 19 6 -0.000000007 -0.000000134 0.000000006 20 6 -0.000000574 0.000002874 0.000000704 21 6 0.000000445 -0.000001578 0.000004258 22 6 0.000000583 -0.000003305 -0.000002129 23 6 -0.000000173 0.000001625 0.000000367 24 6 0.000000160 -0.000000858 -0.000001597 25 6 -0.000000142 0.000000576 0.000005729 26 6 0.000000290 -0.000001781 -0.000002097 27 6 -0.000000192 0.000000907 -0.000000873 28 6 0.000000070 -0.000001083 -0.000001784 29 6 -0.000000273 0.000001570 -0.000000518 30 6 -0.000000142 0.000000651 -0.000001048 31 6 -0.000000145 0.000001314 -0.000000864 32 1 0.000000216 -0.000001421 -0.000002173 33 1 0.000000292 -0.000001482 0.000001625 34 1 0.000000473 -0.000002598 0.000001108 35 1 -0.000000440 0.000002195 -0.000002724 36 1 -0.000000376 0.000001755 -0.000003071 37 1 -0.000000218 0.000000709 -0.000004483 38 1 -0.000000247 0.000001800 0.000001966 39 1 -0.000000612 0.000003376 0.000000808 40 1 0.000000204 -0.000001158 -0.000000179 41 1 -0.000000728 0.000004262 0.000000972 42 1 0.000000548 -0.000002842 0.000003797 43 1 0.000000739 -0.000004374 -0.000002346 44 1 -0.000000160 0.000001621 0.000006628 45 1 0.000000471 -0.000003100 -0.000002608 46 1 -0.000000296 0.000001638 -0.000000466 47 1 0.000000291 -0.000001822 -0.000002159 48 1 -0.000000515 0.000002952 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000058 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -6.09D-11 DEPred=-5.76D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-7.29127163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540835D-03 Quartic linear search produced a step of -0.15677. Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02399 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 -0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 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 0.000010 0.000004 NO Predicted change in Energy=-7.144296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700905 2.596249 2 9 0 -3.549673 -1.000729 1.766277 3 9 0 -6.991793 -0.957079 -1.399281 4 8 0 -0.814823 0.236762 -1.265396 5 7 0 -2.119566 2.019195 0.700761 6 7 0 1.555874 -1.052531 0.249820 7 7 0 -1.849170 2.725828 -0.421488 8 7 0 -3.659149 3.572184 0.623338 9 7 0 8.633495 0.989701 -1.670665 10 6 0 -1.514223 -0.222251 -0.134408 11 6 0 -0.878662 -1.580661 0.289019 12 6 0 -1.367549 0.817611 1.004264 13 6 0 -2.998776 -0.433041 -0.467700 14 6 0 -0.819008 -2.561797 -0.886256 15 6 0 0.489604 -1.408127 0.897900 16 6 0 -3.943030 -0.806585 0.487186 17 6 0 -3.470919 -0.247098 -1.766973 18 6 0 2.659171 -0.984105 1.074750 19 6 0 -5.286095 -0.988983 0.207902 20 6 0 -4.810051 -0.419458 -2.100331 21 6 0 -3.204223 2.529802 1.300466 22 6 0 2.417779 -1.300100 2.383187 23 6 0 -5.695331 -0.787500 -1.100848 24 6 0 3.954250 -0.573955 0.498321 25 6 0 -2.799521 3.644630 -0.422043 26 6 0 5.152425 -0.726691 1.207241 27 6 0 3.990766 -0.016987 -0.785916 28 6 0 6.357907 -0.324154 0.655479 29 6 0 5.190839 0.387053 -1.349270 30 6 0 6.380025 0.235826 -0.627367 31 6 0 7.626260 0.652463 -1.204457 32 1 0 -1.530056 -1.997427 1.061954 33 1 0 -0.313450 1.081787 1.108045 34 1 0 -1.735763 0.429451 1.952765 35 1 0 -0.160528 -2.178919 -1.666704 36 1 0 -1.815216 -2.714706 -1.308015 37 1 0 -0.436365 -3.526949 -0.546313 38 1 0 -1.012984 1.183508 -1.365901 39 1 0 -2.758180 0.034103 -2.532326 40 1 0 -5.982968 -1.275830 0.984926 41 1 0 -5.163929 -0.272678 -3.113427 42 1 0 -3.613645 2.120720 2.212675 43 1 0 3.102712 -1.306908 3.218038 44 1 0 -2.867060 4.390567 -1.200702 45 1 0 5.152892 -1.174285 2.194798 46 1 0 3.064519 0.097323 -1.336262 47 1 0 7.280876 -0.447211 1.210419 48 1 0 5.210528 0.819950 -2.342956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447647 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599739 4.266360 6.292705 0.000000 5 N 5.073798 3.507203 6.083336 2.957227 0.000000 6 N 2.560109 5.326250 8.705818 3.094893 4.811207 7 N 5.960549 4.643840 6.400504 2.824447 1.353472 8 N 7.159374 4.714852 5.975929 4.773106 2.188169 9 N 9.347971 12.814210 15.748436 9.486933 11.059469 10 C 3.851026 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106913 6.372565 2.392344 3.829927 12 C 3.663088 2.940866 6.368569 2.407124 1.449637 13 C 5.014889 2.369896 4.133600 2.419628 2.855131 14 C 3.920834 4.114535 6.398562 2.824128 5.019518 15 C 1.745011 4.151604 7.839120 3.014472 4.311981 16 C 5.234338 1.352219 3.588365 3.734407 3.369818 17 C 6.251446 3.613587 3.610516 2.746005 3.612748 18 C 2.534318 6.247258 9.963065 4.362962 5.656501 19 C 6.542724 2.333202 2.343813 4.864703 4.395333 20 C 7.400212 4.108172 2.353828 4.133955 4.586049 21 C 5.943050 3.577844 5.813145 4.189381 1.340465 22 C 1.715535 6.006720 10.147156 5.111147 5.868200 23 C 7.497855 3.587439 1.341132 4.989543 4.889726 24 C 3.981576 7.622251 11.115913 5.148982 6.607318 25 C 7.097825 5.189492 6.301259 4.032844 2.089274 26 C 4.705541 8.724341 12.422925 6.530714 7.789626 27 C 4.968965 8.021200 11.039773 4.836112 6.610023 28 C 6.079533 9.992586 13.521728 7.446641 8.795504 29 C 6.287213 9.382384 12.256660 6.008128 7.765857 30 C 6.759384 10.288707 13.447096 7.223082 8.785635 31 C 8.190407 11.681600 14.707687 8.451533 10.023918 32 H 2.775221 2.359731 6.080343 3.304500 4.075689 33 H 3.334321 3.904264 7.419159 2.568787 2.075252 34 H 3.346375 2.317426 6.386277 3.352882 2.059638 35 H 4.388039 4.965863 6.944825 2.534693 5.202585 36 H 4.787510 3.923943 5.467590 3.116691 5.151469 37 H 3.827471 4.628450 7.092632 3.850433 5.928582 38 H 5.212865 4.584345 6.350542 0.972470 2.488773 39 H 6.458633 4.491694 4.493296 2.328694 3.847242 40 H 6.949123 2.570430 2.608405 5.836232 5.085648 41 H 8.353040 5.191087 2.597650 4.752838 5.391555 42 H 5.823258 3.153856 5.825028 4.845583 2.128019 43 H 2.452409 6.815834 11.105902 6.150706 6.683700 44 H 8.043817 6.191526 6.756491 4.633568 3.130130 45 H 4.439175 8.714837 12.667200 7.041138 8.082024 46 H 4.898316 7.387761 10.111635 3.882495 5.892181 47 H 6.780116 10.858920 14.518250 8.493399 9.731969 48 H 7.108273 9.845901 12.367093 6.148666 8.026997 6 7 8 9 10 6 N 0.000000 7 N 5.130398 0.000000 8 N 6.980256 2.254773 0.000000 9 N 7.612601 10.698638 12.768742 0.000000 10 C 3.203513 2.980901 4.424096 10.334655 0.000000 11 C 2.491471 4.471303 5.864698 10.046306 1.558366 12 C 3.551482 2.430230 3.603360 10.354021 1.549000 13 C 4.652251 3.361871 4.203366 11.780537 1.536038 14 C 3.034570 5.407052 6.926110 10.128092 2.553835 15 C 1.297454 4.929527 6.487761 8.869615 2.547015 16 C 5.509518 4.205696 4.390074 12.886115 2.574282 17 C 5.475840 3.643993 4.509538 12.167818 2.548439 18 C 1.379295 6.027228 7.802865 6.864821 4.411315 19 C 6.842393 5.099844 4.860431 14.184471 3.864204 20 C 6.815350 4.634452 4.967510 13.524026 3.842684 21 C 6.049421 2.199936 1.323639 12.301671 3.533944 22 C 2.314179 6.502396 7.985316 7.766083 4.791730 23 C 7.380686 5.253375 5.111331 14.449858 4.328415 24 C 2.458250 6.739013 8.670060 5.389328 5.516179 25 C 6.440823 1.321879 1.355371 11.803456 4.085033 26 C 3.736041 7.974646 9.821665 4.831790 6.818994 27 C 2.841443 6.462252 8.566758 4.832301 5.547206 28 C 4.873870 8.821472 10.748204 3.509339 7.912316 29 C 4.224034 7.476121 9.610334 3.509752 6.841418 30 C 5.069689 8.600125 10.652725 2.595174 7.922877 31 C 6.470819 9.731170 11.799409 1.160001 9.244379 32 H 3.327966 4.961005 5.978795 10.940197 2.140744 33 H 2.964159 2.720438 4.198895 9.368967 2.164731 34 H 3.991387 3.305040 3.917086 10.998393 2.197746 35 H 2.808532 5.334662 7.110544 9.347461 2.830013 36 H 4.068651 5.512394 6.830461 11.091876 2.771332 37 H 3.274995 6.411616 7.883661 10.194443 3.500354 38 H 3.769544 1.992454 4.082283 9.653239 1.934936 39 H 5.247111 3.539395 4.825762 11.464113 2.713513 40 H 7.577888 5.922799 5.388332 15.027501 4.725740 41 H 7.554824 5.217777 5.568729 13.929971 4.711417 42 H 6.375442 3.227746 2.152861 12.897751 3.925033 43 H 3.356744 7.350528 8.732742 7.730678 5.807880 44 H 7.161961 2.101102 2.150413 12.002064 4.923946 45 H 4.091002 8.431175 10.131659 5.633759 7.126149 46 H 2.472616 5.647140 7.818082 5.649925 4.744625 47 H 5.836506 9.802502 11.669805 3.492125 8.900164 48 H 4.856456 7.560671 9.749095 3.492492 7.154449 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837529 4.492081 17 C 3.567252 3.638340 1.394849 3.628515 4.912767 18 C 3.672808 4.411986 5.890262 4.293295 2.217677 19 C 4.447711 4.387822 2.448947 4.860638 5.831851 20 C 4.744807 4.797881 2.438521 4.689565 6.168727 21 C 4.829821 2.528380 3.456452 6.032859 5.414214 22 C 3.915454 4.551355 6.182104 4.770527 2.436309 23 C 5.075542 5.073221 2.792477 5.193525 6.529441 24 C 4.941083 5.523945 7.021226 5.352808 3.585983 25 C 5.612395 3.475188 4.082791 6.531283 6.171787 26 C 6.160066 6.703442 8.326688 6.588501 4.722493 27 C 5.226078 5.710765 7.009141 5.442430 4.126577 28 C 7.353981 7.817158 9.424484 7.674119 5.972499 29 C 6.587468 6.981186 8.277651 6.710317 5.511266 30 C 7.538430 7.938866 9.403976 7.727857 6.302862 31 C 8.919137 9.262522 10.705723 9.041861 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842340 1.091642 3.462463 4.184319 2.624639 34 H 2.746493 1.088993 2.863170 4.224695 3.072734 35 H 2.167598 4.191678 3.541377 1.090545 2.755719 36 H 2.171108 4.245504 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726276 38 H 3.224505 2.424310 2.713552 3.780872 3.754883 39 H 3.755001 3.880104 2.130443 3.634367 4.939087 40 H 5.160537 5.068034 3.424298 5.641056 6.474509 41 H 5.625919 5.705840 3.422496 5.392467 7.024417 42 H 4.988067 2.864140 3.752888 6.272108 5.569386 43 H 4.950297 5.421957 7.181675 5.813765 3.495943 44 H 6.467500 4.458298 4.880761 7.254568 7.021124 45 H 6.338516 6.921067 8.607440 6.861608 4.845914 46 H 4.583214 5.063606 6.148108 4.728129 3.726667 47 H 8.289255 8.742856 10.415734 8.629926 6.866032 48 H 7.054676 7.380716 8.513473 7.064947 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796806 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512655 4.146261 6.839436 4.231990 4.779355 22 C 6.655694 7.280755 1.367527 8.011138 8.550963 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900713 7.769911 1.475711 9.254219 9.142747 25 C 4.684830 4.171949 7.311833 5.296249 4.834841 26 C 9.124263 9.134441 2.510006 10.489527 10.501683 27 C 8.073994 7.529420 2.484057 9.380438 8.907527 28 C 10.313602 10.123242 3.780473 11.671552 11.503341 29 C 9.392812 8.694979 3.763681 10.681031 10.061429 30 C 10.435244 9.928394 4.269682 11.759940 11.305609 31 C 11.782994 11.147780 5.704832 13.092670 12.514528 32 H 2.751528 3.851419 4.310059 3.981733 4.821659 33 H 4.138269 4.472278 3.620151 5.461277 5.724231 34 H 2.923651 4.159920 4.699414 4.202542 5.157468 35 H 4.563975 3.834146 4.110214 5.585834 4.990170 36 H 3.375095 3.006839 5.356556 4.162107 3.855511 37 H 4.556885 4.632057 4.321603 5.525396 5.585750 38 H 3.997446 2.872096 4.913253 5.045399 4.186478 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413931 4.632983 7.091053 4.060352 5.146446 43 H 7.573002 8.317821 2.212377 8.918189 9.575199 44 H 5.569297 4.710971 8.037662 6.064277 5.265062 45 H 9.262124 9.535482 2.740314 10.628008 10.875574 46 H 7.297107 6.558665 2.673345 8.561383 7.928412 47 H 11.252923 11.158225 4.654763 12.618531 12.536041 48 H 9.718176 8.765720 4.630847 10.952543 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888203 0.000000 23 C 4.793372 8.844422 0.000000 24 C 7.843499 2.537864 9.783524 0.000000 25 C 2.091330 7.716209 5.337627 8.016043 0.000000 26 C 8.969226 3.031491 11.090752 1.400543 9.219353 27 C 7.912458 3.763494 9.721797 1.400290 7.723201 28 C 9.999771 4.411582 12.189336 2.421708 10.038466 29 C 9.060328 4.946472 10.952168 2.422041 8.678560 30 C 10.041746 5.207869 12.127885 2.794155 9.794190 31 C 11.273793 6.619061 13.399589 4.229327 10.874840 32 H 4.832756 4.221057 4.846767 5.693994 5.970477 33 H 3.238880 3.841742 6.110489 4.618063 3.884570 34 H 2.644493 4.519792 5.146231 5.958060 4.136263 35 H 6.343519 4.880739 5.735005 4.918805 6.513616 36 H 6.019832 5.791747 4.337319 6.413454 6.495765 37 H 6.910562 4.656927 5.955570 5.393416 7.551920 38 H 3.704531 5.656334 5.087189 5.589044 3.184290 39 H 4.595407 7.261743 3.369127 7.389943 4.182213 40 H 4.722693 8.516353 2.161401 9.973851 6.027008 41 H 5.583619 9.420757 2.144272 9.812068 5.308416 42 H 1.080324 6.936077 4.875510 8.214214 3.150689 43 H 7.627245 1.079887 9.814689 2.942651 8.520815 44 H 3.135597 8.553214 5.900971 8.606011 1.080414 45 H 9.184850 2.744479 11.344374 2.162215 9.659745 46 H 7.222632 4.025589 8.807571 2.146609 6.914199 47 H 10.899909 5.074694 13.184828 3.404348 11.001023 48 H 9.327709 5.884767 11.093443 3.405004 8.708020 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527960 8.391102 33 H 5.758144 4.829148 6.832898 6.067805 6.966341 34 H 7.024216 6.363397 8.231547 7.673529 8.518250 35 H 6.212568 4.762666 7.163986 5.943241 7.049117 36 H 7.669859 6.423371 8.738992 7.662076 8.736755 37 H 6.492378 5.654797 7.606861 6.901419 7.786412 38 H 6.948539 5.178329 7.790319 6.254761 7.490001 39 H 8.782985 6.971429 9.664031 8.044321 9.336827 40 H 11.151141 10.207641 12.381899 11.535493 12.558988 41 H 11.193813 9.449398 12.122707 10.524672 11.819557 42 H 9.271604 8.449166 10.384321 9.654636 10.558982 43 H 2.929382 4.299323 4.257793 5.300007 5.282796 44 H 9.813087 8.162620 10.524925 8.998885 10.153776 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280760 3.311165 0.000000 34 H 9.882573 2.593375 1.778220 0.000000 35 H 8.298461 3.058451 4.284253 4.731334 0.000000 36 H 10.024470 2.492501 4.744049 4.530422 1.775871 37 H 9.105303 2.474292 4.898210 4.856638 1.774414 38 H 8.657056 4.034873 2.572957 3.479161 3.481822 39 H 10.487239 4.307464 4.508508 4.617107 3.520591 40 H 13.918433 4.511658 6.141412 4.677974 6.461232 41 H 12.964913 5.797724 6.571343 6.157240 5.546240 42 H 11.839258 4.756537 3.631925 2.540549 6.742440 43 H 6.622694 5.156361 4.672055 5.294025 5.938842 44 H 11.139264 6.907508 4.774858 5.187931 7.120437 45 H 4.583611 6.828081 6.012636 7.077013 6.644767 46 H 4.597285 5.590129 4.284214 5.828441 3.961238 47 H 2.675854 8.947499 7.747393 9.089521 8.164015 48 H 2.675816 8.060179 6.518612 8.176592 6.188600 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815872 0.000000 39 H 3.153421 4.692138 2.393196 0.000000 40 H 4.969718 6.178757 6.022912 4.948357 0.000000 41 H 4.520718 6.287306 4.733357 2.493877 4.298097 42 H 6.245875 7.042961 4.521948 5.253649 4.319446 43 H 6.830305 5.623521 6.644820 8.319558 9.356139 44 H 7.183509 8.308043 3.708115 4.556738 6.825973 45 H 7.949662 6.654962 7.500387 9.294674 11.201851 46 H 5.632062 5.100545 4.219800 5.944610 9.440894 47 H 9.706849 8.492744 8.836560 10.724851 13.291614 48 H 7.932589 7.349207 6.310223 8.009601 11.864292 41 42 43 44 45 41 H 0.000000 42 H 6.041449 0.000000 43 H 10.463959 7.607158 0.000000 44 H 5.538951 4.166622 9.360805 0.000000 45 H 11.637308 9.365338 2.295179 10.335214 0.000000 46 H 8.426303 7.828600 4.766023 7.323521 4.294959 47 H 13.175708 11.237855 4.714516 11.497748 2.454782 48 H 10.460249 10.015578 6.315937 8.905138 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833790 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8974109030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8552950652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3366 3148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 3423 3147. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000003471 -0.000002369 2 9 0.000000381 -0.000002276 -0.000000391 3 9 -0.000000362 0.000002028 0.000000476 4 8 -0.000000343 0.000001629 0.000000551 5 7 0.000000048 -0.000000904 0.000003364 6 7 0.000000033 -0.000000342 -0.000001586 7 7 0.000000095 0.000000604 0.000004095 8 7 0.000000275 -0.000000913 0.000005660 9 7 -0.000000322 0.000001898 -0.000000612 10 6 -0.000000003 0.000000172 0.000000219 11 6 0.000000017 -0.000000359 -0.000001784 12 6 0.000000336 -0.000001314 0.000001512 13 6 -0.000000111 0.000000676 0.000000165 14 6 -0.000000258 0.000001140 -0.000003120 15 6 0.000000180 -0.000001333 -0.000001854 16 6 0.000000135 -0.000000552 0.000000023 17 6 -0.000000367 0.000002447 0.000000664 18 6 0.000000179 -0.000001548 -0.000001814 19 6 0.000000009 -0.000000174 0.000000010 20 6 -0.000000503 0.000002891 0.000000687 21 6 0.000000431 -0.000001626 0.000004270 22 6 0.000000568 -0.000003269 -0.000002124 23 6 -0.000000243 0.000001573 0.000000414 24 6 0.000000144 -0.000000810 -0.000001550 25 6 -0.000000038 0.000000665 0.000005737 26 6 0.000000316 -0.000001777 -0.000002076 27 6 -0.000000177 0.000000973 -0.000000861 28 6 0.000000110 -0.000001072 -0.000001897 29 6 -0.000000173 0.000001594 -0.000000480 30 6 -0.000000053 0.000000642 -0.000001135 31 6 -0.000000433 0.000001341 -0.000000685 32 1 0.000000189 -0.000001415 -0.000002194 33 1 0.000000313 -0.000001489 0.000001662 34 1 0.000000445 -0.000002576 0.000001068 35 1 -0.000000433 0.000002181 -0.000002711 36 1 -0.000000373 0.000001771 -0.000003080 37 1 -0.000000236 0.000000696 -0.000004475 38 1 -0.000000287 0.000001838 0.000001884 39 1 -0.000000551 0.000003461 0.000000819 40 1 0.000000213 -0.000001199 -0.000000191 41 1 -0.000000736 0.000004266 0.000000960 42 1 0.000000548 -0.000002877 0.000003748 43 1 0.000000735 -0.000004408 -0.000002357 44 1 -0.000000120 0.000001646 0.000006625 45 1 0.000000472 -0.000003135 -0.000002626 46 1 -0.000000326 0.000001664 -0.000000457 47 1 0.000000270 -0.000001884 -0.000002189 48 1 -0.000000523 0.000002927 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000001828 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 0.000000055 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -8.19D-12 DEPred=-7.14D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.42528053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.283646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700872 2.596258 2 9 0 -3.549672 -1.000752 1.766271 3 9 0 -6.991787 -0.957097 -1.399291 4 8 0 -0.814824 0.236775 -1.265388 5 7 0 -2.119584 2.019199 0.700765 6 7 0 1.555879 -1.052519 0.249824 7 7 0 -1.849180 2.725838 -0.421478 8 7 0 -3.659182 3.572171 0.623327 9 7 0 8.633511 0.989647 -1.670684 10 6 0 -1.514224 -0.222243 -0.134403 11 6 0 -0.878657 -1.580650 0.289025 12 6 0 -1.367561 0.817619 1.004271 13 6 0 -2.998775 -0.433040 -0.467699 14 6 0 -0.818998 -2.561786 -0.886250 15 6 0 0.489608 -1.408110 0.897907 16 6 0 -3.943028 -0.806600 0.487182 17 6 0 -3.470917 -0.247086 -1.766970 18 6 0 2.659175 -0.984087 1.074755 19 6 0 -5.286091 -0.989006 0.207894 20 6 0 -4.810048 -0.419452 -2.100332 21 6 0 -3.204254 2.529792 1.300457 22 6 0 2.417781 -1.300070 2.383194 23 6 0 -5.695326 -0.787512 -1.100854 24 6 0 3.954256 -0.573948 0.498322 25 6 0 -2.799540 3.644630 -0.422042 26 6 0 5.152433 -0.726710 1.207233 27 6 0 3.990771 -0.016968 -0.785910 28 6 0 6.357918 -0.324187 0.655466 29 6 0 5.190847 0.387058 -1.349269 30 6 0 6.380035 0.235804 -0.627375 31 6 0 7.626273 0.652424 -1.204470 32 1 0 -1.530050 -1.997419 1.061960 33 1 0 -0.313465 1.081800 1.108059 34 1 0 -1.735780 0.429455 1.952769 35 1 0 -0.160516 -2.178909 -1.666695 36 1 0 -1.815204 -2.714696 -1.308012 37 1 0 -0.436356 -3.526938 -0.546305 38 1 0 -1.012987 1.183521 -1.365892 39 1 0 -2.758180 0.034128 -2.532319 40 1 0 -5.982963 -1.275867 0.984914 41 1 0 -5.163926 -0.272664 -3.113427 42 1 0 -3.613685 2.120703 2.212660 43 1 0 3.102715 -1.306872 3.218045 44 1 0 -2.867076 4.390570 -1.200699 45 1 0 5.152899 -1.174315 2.194785 46 1 0 3.064523 0.097360 -1.336249 47 1 0 7.280888 -0.447265 1.210398 48 1 0 5.210536 0.819962 -2.342951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599733 4.266360 6.292705 0.000000 5 N 5.073789 3.507215 6.083333 2.957227 0.000000 6 N 2.560109 5.326250 8.705819 3.094896 4.811218 7 N 5.960537 4.643855 6.400510 2.824448 1.353472 8 N 7.159368 4.714864 5.975911 4.773100 2.188169 9 N 9.347971 12.814223 15.748442 9.486945 11.059512 10 C 3.851021 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106905 6.372565 2.392344 3.829927 12 C 3.663080 2.940871 6.368567 2.407125 1.449637 13 C 5.014887 2.369897 4.133600 2.419628 2.855129 14 C 3.920839 4.114520 6.398560 2.824130 5.019518 15 C 1.745011 4.151600 7.839120 3.014471 4.311983 16 C 5.234335 1.352219 3.588364 3.734407 3.369823 17 C 6.251447 3.613587 3.610516 2.746004 3.612737 18 C 2.534318 6.247259 9.963067 4.362963 5.656512 19 C 6.542722 2.333202 2.343813 4.864702 4.395337 20 C 7.400214 4.108172 2.353828 4.133954 4.586040 21 C 5.943045 3.577854 5.813127 4.189375 1.340465 22 C 1.715536 6.006720 10.147157 5.111144 5.868202 23 C 7.497855 3.587439 1.341132 4.989543 4.889723 24 C 3.981575 7.622256 11.115916 5.148987 6.607338 25 C 7.097815 5.189508 6.301257 4.032841 2.089274 26 C 4.705541 8.724348 12.422927 6.530721 7.789657 27 C 4.968965 8.021206 11.039777 4.836118 6.610039 28 C 6.079533 9.992595 13.521732 7.446650 8.795541 29 C 6.287213 9.382392 12.256665 6.008137 7.765882 30 C 6.759384 10.288717 13.447100 7.223092 8.785669 31 C 8.190407 11.681611 14.707692 8.451544 10.023958 32 H 2.775223 2.359718 6.080345 3.304500 4.075687 33 H 3.334308 3.904267 7.419157 2.568790 2.075252 34 H 3.346371 2.317429 6.386270 3.352883 2.059637 35 H 4.388039 4.965853 6.944825 2.534698 5.202588 36 H 4.787515 3.923927 5.467586 3.116690 5.151465 37 H 3.827480 4.628430 7.092626 3.850436 5.928581 38 H 5.212856 4.584351 6.350545 0.972470 2.488772 39 H 6.458634 4.491694 4.493296 2.328693 3.847226 40 H 6.949121 2.570431 2.608404 5.836232 5.085656 41 H 8.353042 5.191087 2.597650 4.752837 5.391542 42 H 5.823258 3.153862 5.824999 4.845578 2.128019 43 H 2.452410 6.815835 11.105904 6.150702 6.683700 44 H 8.043805 6.191543 6.756495 4.633566 3.130130 45 H 4.439175 8.714843 12.667201 7.041143 8.082056 46 H 4.898314 7.387764 10.111638 3.882498 5.892186 47 H 6.780116 10.858931 14.518253 8.493409 9.732011 48 H 7.108272 9.845910 12.367098 6.148676 8.027019 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980266 2.254774 0.000000 9 N 7.612600 10.698677 12.768799 0.000000 10 C 3.203517 2.980904 4.424091 10.334669 0.000000 11 C 2.491471 4.471305 5.864694 10.046305 1.558366 12 C 3.551494 2.430230 3.603360 10.354054 1.549000 13 C 4.652254 3.361876 4.203355 11.780547 1.536038 14 C 3.034566 5.407056 6.926103 10.128077 2.553835 15 C 1.297455 4.929527 6.487762 8.869614 2.547016 16 C 5.509518 4.205708 4.390074 12.886126 2.574282 17 C 5.475844 3.643989 4.509511 12.167825 2.548439 18 C 1.379295 6.027232 7.802878 6.864820 4.411318 19 C 6.842393 5.099856 4.860428 14.184480 3.864204 20 C 6.815352 4.634451 4.967481 13.524032 3.842684 21 C 6.049434 2.199937 1.323639 12.301725 3.533939 22 C 2.314179 6.502391 7.985321 7.766082 4.791730 23 C 7.380687 5.253382 5.111313 14.449865 4.328414 24 C 2.458250 6.739027 8.670084 5.389328 5.516186 25 C 6.440830 1.321879 1.355371 11.803504 4.085032 26 C 3.736039 7.974671 9.821705 4.831790 6.819002 27 C 2.841446 6.462262 8.566776 4.832301 5.547213 28 C 4.873868 8.821503 10.748252 3.509339 7.912326 29 C 4.224035 7.476140 9.610364 3.509752 6.841427 30 C 5.069688 8.600154 10.652768 2.595174 7.922888 31 C 6.470818 9.731204 11.799460 1.160001 9.244392 32 H 3.327966 4.961006 5.978790 10.940196 2.140744 33 H 2.964174 2.720435 4.198897 9.369007 2.164732 34 H 3.991401 3.305039 3.917086 10.998428 2.197745 35 H 2.808525 5.334669 7.110540 9.347442 2.830015 36 H 4.068647 5.512395 6.830448 11.091860 2.771330 37 H 3.274992 6.411619 7.883654 10.194423 3.500354 38 H 3.769547 1.992455 4.082277 9.653259 1.934936 39 H 5.247116 3.539383 4.825729 11.464120 2.713513 40 H 7.577887 5.922815 5.388337 15.027510 4.725740 41 H 7.554827 5.217772 5.568693 13.929976 4.711417 42 H 6.375457 3.227746 2.152861 12.897808 3.925027 43 H 3.356744 7.350520 8.732747 7.730678 5.807879 44 H 7.161966 2.101102 2.150413 12.002112 4.923945 45 H 4.090998 8.431201 10.131702 5.633759 7.126156 46 H 2.472622 5.647139 7.818085 5.649925 4.744629 47 H 5.836503 9.802538 11.669861 3.492125 8.900176 48 H 4.856458 7.560689 9.749120 3.492491 7.154458 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900735 3.870976 2.495322 0.000000 16 C 3.166826 3.088446 1.393901 3.837520 4.492079 17 C 3.567256 3.638335 1.394849 3.628523 4.912770 18 C 3.672808 4.411997 5.890264 4.293292 2.217677 19 C 4.447707 4.387822 2.448947 4.860629 5.831850 20 C 4.744811 4.797876 2.438521 4.689570 6.168730 21 C 4.829817 2.528380 3.456440 6.032852 5.414217 22 C 3.915454 4.551358 6.182105 4.770527 2.436310 23 C 5.075542 5.073219 2.792477 5.193523 6.529441 24 C 4.941083 5.523964 7.021231 5.352802 3.585983 25 C 5.612393 3.475187 4.082790 6.531282 6.171787 26 C 6.160063 6.703467 8.326694 6.588487 4.722491 27 C 5.226081 5.710780 7.009146 5.442430 4.126579 28 C 7.353979 7.817187 9.424492 7.674103 5.972497 29 C 6.587470 6.981207 8.277659 6.710313 5.511268 30 C 7.538429 7.938893 9.403985 7.727846 6.302862 31 C 8.919136 9.262553 10.705733 9.041848 7.719960 32 H 1.093361 2.820313 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184322 2.624642 34 H 2.746493 1.088993 2.863166 4.224694 3.072740 35 H 2.167598 4.191682 3.541379 1.090545 2.755717 36 H 2.171108 4.245502 2.704241 1.092562 3.447522 37 H 2.163665 4.706018 4.018006 1.092473 2.726278 38 H 3.224506 2.424310 2.713554 3.780875 3.754881 39 H 3.755009 3.880096 2.130443 3.634383 4.939091 40 H 5.160532 5.068036 3.424298 5.641044 6.474506 41 H 5.625925 5.705834 3.422496 5.392476 7.024421 42 H 4.988062 2.864141 3.752871 6.272098 5.569391 43 H 4.950297 5.421958 7.181676 5.813766 3.495943 44 H 6.467499 4.458297 4.880763 7.254568 7.021123 45 H 6.338510 6.921093 8.607445 6.861589 4.845909 46 H 4.583220 5.063613 6.148112 4.728138 3.726671 47 H 8.289251 8.742889 10.415742 8.629907 6.866029 48 H 7.054680 7.380736 8.513481 7.064947 6.144479 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796808 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512651 4.146236 6.839451 4.231983 4.779329 22 C 6.655695 7.280757 1.367527 8.011139 8.550965 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769915 1.475711 9.254222 9.142750 25 C 4.684838 4.171934 7.311840 5.296257 4.834828 26 C 9.124268 9.134446 2.510006 10.489531 10.501686 27 C 8.073999 7.529425 2.484057 9.380442 8.907531 28 C 10.313609 10.123248 3.780472 11.671558 11.503345 29 C 9.392819 8.694986 3.763681 10.681037 10.061434 30 C 10.435252 9.928400 4.269682 11.759947 11.305615 31 C 11.783004 11.147787 5.704831 13.092678 12.514534 32 H 2.751524 3.851425 4.310059 3.981730 4.821665 33 H 4.138269 4.472275 3.620164 5.461277 5.724228 34 H 2.923649 4.159913 4.699429 4.202539 5.157460 35 H 4.563969 3.834156 4.110207 5.585829 4.990178 36 H 3.375083 3.006846 5.356553 4.162095 3.855516 37 H 4.556872 4.632064 4.321601 5.525383 5.585754 38 H 3.997450 2.872094 4.913253 5.045404 4.186478 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413920 4.632954 7.091073 4.060335 5.146413 43 H 7.573004 8.317822 2.212377 8.918191 9.575200 44 H 5.569308 4.710959 8.037666 6.064289 5.265053 45 H 9.262128 9.535485 2.740313 10.628010 10.875576 46 H 7.297110 6.558669 2.673345 8.561386 7.928416 47 H 11.252931 11.158231 4.654762 12.618537 12.536046 48 H 9.718183 8.765727 4.630847 10.952550 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888211 0.000000 23 C 4.793354 8.844424 0.000000 24 C 7.843525 2.537863 9.783527 0.000000 25 C 2.091330 7.716208 5.337626 8.016061 0.000000 26 C 8.969265 3.031493 11.090755 1.400543 9.219384 27 C 7.912478 3.763492 9.721801 1.400290 7.723214 28 C 9.999817 4.411583 12.189341 2.421708 10.038505 29 C 9.060358 4.946471 10.952173 2.422041 8.678584 30 C 10.041789 5.207868 12.127890 2.794154 9.794226 31 C 11.273841 6.619060 13.399596 4.229327 10.874883 32 H 4.832751 4.221058 4.846769 5.693993 5.970476 33 H 3.238883 3.841742 6.110488 4.618086 3.884570 34 H 2.644493 4.519800 5.146225 5.958081 4.136263 35 H 6.343517 4.880736 5.735006 4.918794 6.513618 36 H 6.019820 5.791748 4.337315 6.413448 6.495759 37 H 6.910555 4.656931 5.955565 5.393409 7.551919 38 H 3.704527 5.656328 5.087192 5.589051 3.184287 39 H 4.595378 7.261744 3.369127 7.389948 4.182189 40 H 4.722693 8.516353 2.161401 9.973854 6.027022 41 H 5.583588 9.420759 2.144272 9.812071 5.308396 42 H 1.080324 6.936091 4.875482 8.214245 3.150689 43 H 7.627254 1.079887 9.814691 2.942650 8.520812 44 H 3.135597 8.553210 5.900974 8.606026 1.080414 45 H 9.184892 2.744482 11.344376 2.162215 9.659778 46 H 7.222639 4.025586 8.807574 2.146609 6.914198 47 H 10.899963 5.074696 13.184832 3.404348 11.001069 48 H 9.327735 5.884765 11.093449 3.405004 8.708040 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803777 6.149494 8.073721 7.527962 8.391101 33 H 5.758175 4.829168 6.832934 6.067832 6.966375 34 H 7.024245 6.363415 8.231580 7.673553 8.518280 35 H 6.212549 4.762662 7.163966 5.943234 7.049101 36 H 7.669845 6.423370 8.738976 7.662071 8.736742 37 H 6.492360 5.654799 7.606841 6.901415 7.786398 38 H 6.948551 5.178335 7.790334 6.254773 7.490017 39 H 8.782990 6.971434 9.664036 8.044327 9.336833 40 H 11.151145 10.207645 12.381905 11.535500 12.558994 41 H 11.193816 9.449402 12.122710 10.524677 11.819562 42 H 9.271648 8.449190 10.384373 9.654669 10.559028 43 H 2.929385 4.299320 4.257796 5.300004 5.282796 44 H 9.813115 8.162629 10.524961 8.998906 10.153810 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280797 3.311162 0.000000 34 H 9.882607 2.593372 1.778220 0.000000 35 H 8.298444 3.058451 4.284259 4.731336 0.000000 36 H 10.024456 2.492503 4.744050 4.530418 1.775871 37 H 9.105286 2.474291 4.898213 4.856637 1.774414 38 H 8.657074 4.034873 2.572958 3.479161 3.481828 39 H 10.487246 4.307473 4.508503 4.617099 3.520610 40 H 13.918441 4.511652 6.141414 4.677973 6.461223 41 H 12.964918 5.797732 6.571339 6.157232 5.546253 42 H 11.839311 4.756529 3.631929 2.540549 6.742435 43 H 6.622693 5.156362 4.672053 5.294033 5.938839 44 H 11.139306 6.907507 4.774856 5.187931 7.120440 45 H 4.583611 6.828075 6.012667 7.077044 6.644744 46 H 4.597285 5.590134 4.284223 5.828450 3.961246 47 H 2.675854 8.947494 7.747433 9.089558 8.163991 48 H 2.675816 8.060183 6.518636 8.176613 6.188598 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815875 0.000000 39 H 3.153436 4.692154 2.393189 0.000000 40 H 4.969703 6.178738 6.022918 4.948357 0.000000 41 H 4.520728 6.287316 4.733355 2.493877 4.298097 42 H 6.245858 7.042951 4.521943 5.253619 4.319436 43 H 6.830307 5.623526 6.644813 8.319559 9.356141 44 H 7.183505 8.308042 3.708112 4.556715 6.825991 45 H 7.949644 6.654937 7.500398 9.294677 11.201854 46 H 5.632068 5.100559 4.219800 5.944615 9.440897 47 H 9.706829 8.492718 8.836577 10.724857 13.291620 48 H 7.932587 7.349208 6.310234 8.009608 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041412 0.000000 43 H 10.463961 7.607174 0.000000 44 H 5.538934 4.166622 9.360799 0.000000 45 H 11.637310 9.365386 2.295188 10.335244 0.000000 46 H 8.426307 7.828609 4.766017 7.323516 4.294959 47 H 13.175711 11.237914 4.714520 11.497792 2.454783 48 H 10.460255 10.015607 6.315932 8.905156 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627139 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971175431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550016867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1382 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1296 819. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000603 -0.000003606 -0.000002267 2 9 0.000000404 -0.000002277 -0.000000322 3 9 -0.000000369 0.000002046 0.000000470 4 8 -0.000000237 0.000001683 0.000000682 5 7 0.000000267 -0.000000959 0.000003181 6 7 -0.000000045 -0.000000496 -0.000001646 7 7 -0.000000247 0.000000509 0.000004185 8 7 0.000000382 -0.000000531 0.000005802 9 7 -0.000000523 0.000001987 -0.000000465 10 6 -0.000000013 0.000000189 0.000000180 11 6 0.000000019 -0.000000390 -0.000001840 12 6 0.000000327 -0.000001386 0.000001560 13 6 -0.000000100 0.000000657 0.000000377 14 6 -0.000000268 0.000001225 -0.000003048 15 6 0.000000223 -0.000001066 -0.000001933 16 6 0.000000120 -0.000000532 -0.000000129 17 6 -0.000000459 0.000002343 0.000000491 18 6 0.000000321 -0.000001466 -0.000001772 19 6 -0.000000090 -0.000000097 -0.000000034 20 6 -0.000000478 0.000002866 0.000000669 21 6 0.000000451 -0.000001655 0.000004323 22 6 0.000000506 -0.000003337 -0.000002245 23 6 -0.000000223 0.000001624 0.000000488 24 6 0.000000090 -0.000000854 -0.000001626 25 6 0.000000037 0.000000550 0.000005460 26 6 0.000000170 -0.000001748 -0.000002042 27 6 -0.000000191 0.000000729 -0.000000767 28 6 0.000000137 -0.000001088 -0.000001606 29 6 -0.000000502 0.000001599 -0.000000728 30 6 -0.000000313 0.000000559 -0.000000880 31 6 0.000000293 0.000001470 -0.000001085 32 1 0.000000177 -0.000001428 -0.000002166 33 1 0.000000280 -0.000001471 0.000001631 34 1 0.000000483 -0.000002593 0.000001097 35 1 -0.000000441 0.000002184 -0.000002769 36 1 -0.000000379 0.000001753 -0.000003084 37 1 -0.000000208 0.000000705 -0.000004483 38 1 -0.000000264 0.000001789 0.000001963 39 1 -0.000000620 0.000003331 0.000000782 40 1 0.000000212 -0.000001122 -0.000000164 41 1 -0.000000702 0.000004231 0.000000960 42 1 0.000000596 -0.000002890 0.000003821 43 1 0.000000716 -0.000004408 -0.000002344 44 1 -0.000000189 0.000001652 0.000006631 45 1 0.000000494 -0.000003041 -0.000002630 46 1 -0.000000266 0.000001601 -0.000000504 47 1 0.000000304 -0.000001761 -0.000002130 48 1 -0.000000486 0.000002918 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006631 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000145 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 5.14D-11 DEPred=-1.28D-11 R=-4.00D+00 Trust test=-4.00D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.16766714D-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: 0.20245 0.79755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 0.00000 2.64439 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.489201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700897 2.596250 2 9 0 -3.549670 -1.000734 1.766276 3 9 0 -6.991793 -0.957085 -1.399279 4 8 0 -0.814826 0.236766 -1.265398 5 7 0 -2.119572 2.019197 0.700760 6 7 0 1.555876 -1.052525 0.249821 7 7 0 -1.849176 2.725831 -0.421488 8 7 0 -3.659159 3.572181 0.623336 9 7 0 8.633502 0.989681 -1.670669 10 6 0 -1.514223 -0.222248 -0.134409 11 6 0 -0.878660 -1.580657 0.289018 12 6 0 -1.367551 0.817614 1.004263 13 6 0 -2.998776 -0.433041 -0.467700 14 6 0 -0.819003 -2.561792 -0.886258 15 6 0 0.489605 -1.408122 0.897901 16 6 0 -3.943029 -0.806589 0.487186 17 6 0 -3.470920 -0.247095 -1.766971 18 6 0 2.659172 -0.984098 1.074752 19 6 0 -5.286094 -0.988990 0.207903 20 6 0 -4.810052 -0.419458 -2.100329 21 6 0 -3.204231 2.529799 1.300464 22 6 0 2.417779 -1.300092 2.383189 23 6 0 -5.695331 -0.787504 -1.100846 24 6 0 3.954252 -0.573952 0.498322 25 6 0 -2.799529 3.644631 -0.422043 26 6 0 5.152427 -0.726696 1.207240 27 6 0 3.990768 -0.016981 -0.785913 28 6 0 6.357911 -0.324164 0.655478 29 6 0 5.190843 0.387054 -1.349268 30 6 0 6.380029 0.235819 -0.627367 31 6 0 7.626265 0.652449 -1.204459 32 1 0 -1.530054 -1.997425 1.061952 33 1 0 -0.313454 1.081792 1.108046 34 1 0 -1.735766 0.429453 1.952764 35 1 0 -0.160520 -2.178916 -1.666703 36 1 0 -1.815210 -2.714700 -1.308020 37 1 0 -0.436363 -3.526946 -0.546314 38 1 0 -1.012988 1.183512 -1.365903 39 1 0 -2.758183 0.034109 -2.532324 40 1 0 -5.982965 -1.275841 0.984927 41 1 0 -5.163932 -0.272676 -3.113425 42 1 0 -3.613655 2.120715 2.212671 43 1 0 3.102712 -1.306901 3.218040 44 1 0 -2.867068 4.390569 -1.200701 45 1 0 5.152893 -1.174292 2.194796 46 1 0 3.064522 0.097335 -1.336258 47 1 0 7.280879 -0.447227 1.210415 48 1 0 5.210532 0.819952 -2.342953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599740 4.266360 6.292704 0.000000 5 N 5.073797 3.507205 6.083334 2.957228 0.000000 6 N 2.560109 5.326248 8.705819 3.094897 4.811209 7 N 5.960548 4.643843 6.400505 2.824448 1.353472 8 N 7.159373 4.714854 5.975925 4.773105 2.188169 9 N 9.347972 12.814212 15.748441 9.486940 11.059483 10 C 3.851025 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106911 6.372564 2.392344 3.829927 12 C 3.663087 2.940867 6.368568 2.407125 1.449637 13 C 5.014887 2.369897 4.133600 2.419628 2.855130 14 C 3.920835 4.114533 6.398563 2.824127 5.019518 15 C 1.745011 4.151601 7.839119 3.014474 4.311981 16 C 5.234335 1.352219 3.588365 3.734407 3.369818 17 C 6.251446 3.613587 3.610516 2.746004 3.612744 18 C 2.534318 6.247256 9.963066 4.362966 5.656504 19 C 6.542721 2.333202 2.343813 4.864702 4.395333 20 C 7.400211 4.108172 2.353828 4.133954 4.586046 21 C 5.943048 3.577845 5.813140 4.189380 1.340465 22 C 1.715535 6.006717 10.147155 5.111150 5.868202 23 C 7.497853 3.587439 1.341132 4.989542 4.889725 24 C 3.981576 7.622250 11.115915 5.148987 6.607324 25 C 7.097824 5.189496 6.301259 4.032845 2.089274 26 C 4.705541 8.724340 12.422926 6.530720 7.789635 27 C 4.968965 8.021201 11.039777 4.836117 6.610028 28 C 6.079533 9.992586 13.521730 7.446647 8.795515 29 C 6.287213 9.382385 12.256664 6.008134 7.765865 30 C 6.759385 10.288708 13.447099 7.223089 8.785645 31 C 8.190407 11.681602 14.707691 8.451540 10.023931 32 H 2.775222 2.359727 6.080342 3.304500 4.075689 33 H 3.334320 3.904265 7.419158 2.568789 2.075252 34 H 3.346373 2.317426 6.386274 3.352883 2.059637 35 H 4.388037 4.965863 6.944831 2.534695 5.202587 36 H 4.787512 3.923943 5.467591 3.116686 5.151467 37 H 3.827474 4.628445 7.092629 3.850434 5.928582 38 H 5.212866 4.584347 6.350541 0.972470 2.488774 39 H 6.458634 4.491694 4.493296 2.328692 3.847237 40 H 6.949119 2.570430 2.608405 5.836231 5.085649 41 H 8.353040 5.191087 2.597650 4.752837 5.391550 42 H 5.823257 3.153856 5.825020 4.845582 2.128019 43 H 2.452410 6.815831 11.105901 6.150709 6.683702 44 H 8.043816 6.191530 6.756493 4.633569 3.130130 45 H 4.439175 8.714836 12.667200 7.041143 8.082033 46 H 4.898315 7.387761 10.111639 3.882499 5.892183 47 H 6.780116 10.858921 14.518251 8.493406 9.731982 48 H 7.108273 9.845903 12.367098 6.148672 8.027005 6 7 8 9 10 6 N 0.000000 7 N 5.130400 0.000000 8 N 6.980258 2.254773 0.000000 9 N 7.612600 10.698654 12.768761 0.000000 10 C 3.203514 2.980902 4.424095 10.334660 0.000000 11 C 2.491471 4.471304 5.864698 10.046305 1.558366 12 C 3.551483 2.430230 3.603360 10.354030 1.549000 13 C 4.652252 3.361873 4.203363 11.780542 1.536038 14 C 3.034569 5.407054 6.926109 10.128086 2.553835 15 C 1.297454 4.929528 6.487761 8.869614 2.547016 16 C 5.509517 4.205699 4.390074 12.886119 2.574282 17 C 5.475842 3.643992 4.509531 12.167824 2.548439 18 C 1.379295 6.027231 7.802868 6.864821 4.411317 19 C 6.842393 5.099846 4.860430 14.184475 3.864204 20 C 6.815352 4.634451 4.967503 13.524032 3.842684 21 C 6.049423 2.199937 1.323639 12.301688 3.533943 22 C 2.314179 6.502397 7.985317 7.766083 4.791731 23 C 7.380686 5.253376 5.111326 14.449863 4.328415 24 C 2.458250 6.739019 8.670067 5.389328 5.516182 25 C 6.440825 1.321879 1.355371 11.803475 4.085033 26 C 3.736040 7.974656 9.821676 4.831790 6.818997 27 C 2.841443 6.462257 8.566764 4.832301 5.547209 28 C 4.873870 8.821484 10.748219 3.509339 7.912320 29 C 4.224034 7.476130 9.610345 3.509752 6.841421 30 C 5.069689 8.600137 10.652739 2.595174 7.922881 31 C 6.470819 9.731184 11.799426 1.160001 9.244384 32 H 3.327966 4.961006 5.978794 10.940197 2.140744 33 H 2.964161 2.720437 4.198895 9.368978 2.164732 34 H 3.991388 3.305039 3.917085 10.998402 2.197745 35 H 2.808529 5.334666 7.110546 9.347451 2.830015 36 H 4.068650 5.512392 6.830457 11.091868 2.771330 37 H 3.274997 6.411618 7.883660 10.194437 3.500353 38 H 3.769547 1.992456 4.082283 9.653249 1.934936 39 H 5.247114 3.539391 4.825754 11.464120 2.713513 40 H 7.577886 5.922803 5.388333 15.027504 4.725740 41 H 7.554826 5.217775 5.568720 13.929978 4.711417 42 H 6.375443 3.227746 2.152861 12.897768 3.925032 43 H 3.356744 7.350529 8.732744 7.730679 5.807881 44 H 7.161963 2.101102 2.150413 12.002084 4.923947 45 H 4.091001 8.431185 10.131671 5.633759 7.126151 46 H 2.472617 5.647143 7.818084 5.649925 4.744627 47 H 5.836505 9.802515 11.669821 3.492125 8.900168 48 H 4.856456 7.560680 9.749105 3.492492 7.154452 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166829 3.088445 1.393901 3.837528 4.492079 17 C 3.567253 3.638339 1.394849 3.628518 4.912768 18 C 3.672808 4.411988 5.890263 4.293294 2.217677 19 C 4.447709 4.387822 2.448947 4.860637 5.831850 20 C 4.744808 4.797880 2.438521 4.689567 6.168728 21 C 4.829820 2.528380 3.456448 6.032858 5.414214 22 C 3.915454 4.551356 6.182104 4.770527 2.436310 23 C 5.075542 5.073220 2.792477 5.193526 6.529440 24 C 4.941083 5.523950 7.021228 5.352806 3.585983 25 C 5.612395 3.475188 4.082792 6.531284 6.171788 26 C 6.160065 6.703448 8.326690 6.588497 4.722493 27 C 5.226079 5.710768 7.009144 5.442429 4.126578 28 C 7.353980 7.817165 9.424487 7.674113 5.972499 29 C 6.587468 6.981191 8.277655 6.710315 5.511266 30 C 7.538429 7.938873 9.403980 7.727853 6.302862 31 C 8.919137 9.262530 10.705727 9.041856 7.719960 32 H 1.093361 2.820316 2.635200 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624640 34 H 2.746493 1.088993 2.863168 4.224694 3.072734 35 H 2.167598 4.191679 3.541382 1.090545 2.755717 36 H 2.171108 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726277 38 H 3.224506 2.424311 2.713552 3.780872 3.754885 39 H 3.755003 3.880101 2.130443 3.634372 4.939089 40 H 5.160535 5.068034 3.424298 5.641055 6.474507 41 H 5.625920 5.705838 3.422496 5.392470 7.024418 42 H 4.988065 2.864141 3.752883 6.272106 5.569385 43 H 4.950297 5.421958 7.181676 5.813765 3.495943 44 H 6.467501 4.458298 4.880763 7.254569 7.021125 45 H 6.338514 6.921074 8.607441 6.861603 4.845912 46 H 4.583215 5.063607 6.148111 4.728131 3.726668 47 H 8.289254 8.742864 10.415737 8.629920 6.866031 48 H 7.054677 7.380721 8.513478 7.064945 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796808 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512653 4.146255 6.839439 4.231988 4.779348 22 C 6.655693 7.280756 1.367527 8.011136 8.550964 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900714 7.769914 1.475711 9.254220 9.142750 25 C 4.684832 4.171946 7.311836 5.296251 4.834838 26 C 9.124263 9.134444 2.510006 10.489528 10.501686 27 C 8.073995 7.529424 2.484057 9.380440 8.907532 28 C 10.313603 10.123246 3.780473 11.671553 11.503345 29 C 9.392814 8.694985 3.763681 10.681034 10.061434 30 C 10.435246 9.928399 4.269682 11.759942 11.305614 31 C 11.782997 11.147786 5.704832 13.092674 12.514534 32 H 2.751526 3.851419 4.310059 3.981730 4.821658 33 H 4.138269 4.472277 3.620154 5.461277 5.724231 34 H 2.923650 4.159917 4.699416 4.202541 5.157465 35 H 4.563977 3.834154 4.110210 5.585837 4.990178 36 H 3.375095 3.006840 5.356554 4.162107 3.855511 37 H 4.556881 4.632058 4.321604 5.525391 5.585750 38 H 3.997447 2.872094 4.913257 5.045400 4.186477 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413927 4.632975 7.091056 4.060346 5.146437 43 H 7.573001 8.317822 2.212377 8.918187 9.575199 44 H 5.569300 4.710969 8.037665 6.064281 5.265061 45 H 9.262124 9.535484 2.740314 10.628007 10.875576 46 H 7.297108 6.558670 2.673345 8.561385 7.928417 47 H 11.252925 11.158229 4.654763 12.618532 12.536045 48 H 9.718179 8.765727 4.630847 10.952547 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888204 0.000000 23 C 4.793367 8.844421 0.000000 24 C 7.843505 2.537864 9.783526 0.000000 25 C 2.091330 7.716211 5.337627 8.016050 0.000000 26 C 8.969236 3.031492 11.090753 1.400543 9.219363 27 C 7.912464 3.763493 9.721800 1.400290 7.723208 28 C 9.999783 4.411583 12.189339 2.421708 10.038480 29 C 9.060337 4.946472 10.952172 2.422041 8.678571 30 C 10.041759 5.207869 12.127888 2.794155 9.794204 31 C 11.273807 6.619061 13.399594 4.229327 10.874857 32 H 4.832755 4.221057 4.846765 5.693994 5.970478 33 H 3.238880 3.841744 6.110489 4.618069 3.884570 34 H 2.644493 4.519792 5.146229 5.958063 4.136263 35 H 6.343521 4.880735 5.735011 4.918799 6.513620 36 H 6.019829 5.791747 4.337319 6.413452 6.495762 37 H 6.910560 4.656929 5.955567 5.393416 7.551921 38 H 3.704531 5.656337 5.087189 5.589050 3.184291 39 H 4.595399 7.261745 3.369127 7.389948 4.182208 40 H 4.722692 8.516350 2.161401 9.973851 6.027012 41 H 5.583611 9.420758 2.144272 9.812072 5.308411 42 H 1.080324 6.936079 4.875501 8.214221 3.150689 43 H 7.627247 1.079887 9.814688 2.942651 8.520817 44 H 3.135597 8.553216 5.900973 8.606018 1.080414 45 H 9.184860 2.744480 11.344374 2.162215 9.659756 46 H 7.222634 4.025589 8.807575 2.146609 6.914202 47 H 10.899924 5.074695 13.184830 3.404348 11.001039 48 H 9.327717 5.884767 11.093448 3.405004 8.708030 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149492 8.073724 7.527960 8.391102 33 H 5.758152 4.829152 6.832908 6.067811 6.966350 34 H 7.024221 6.363399 8.231554 7.673534 8.518256 35 H 6.212560 4.762662 7.163977 5.943235 7.049109 36 H 7.669854 6.423369 8.738986 7.662072 8.736749 37 H 6.492375 5.654800 7.606857 6.901419 7.786409 38 H 6.948547 5.178335 7.790328 6.254769 7.490010 39 H 8.782990 6.971435 9.664036 8.044327 9.336833 40 H 11.151140 10.207642 12.381899 11.535496 12.558989 41 H 11.193817 9.449404 12.122711 10.524678 11.819563 42 H 9.271614 8.449172 10.384334 9.654645 10.558994 43 H 2.929383 4.299323 4.257794 5.300007 5.282797 44 H 9.813098 8.162626 10.524939 8.998896 10.153791 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280770 3.311166 0.000000 34 H 9.882581 2.593376 1.778220 0.000000 35 H 8.298453 3.058451 4.284254 4.731334 0.000000 36 H 10.024463 2.492502 4.744049 4.530421 1.775871 37 H 9.105299 2.474291 4.898212 4.856637 1.774414 38 H 8.657066 4.034873 2.572959 3.479161 3.481824 39 H 10.487246 4.307465 4.508507 4.617104 3.520601 40 H 13.918435 4.511655 6.141412 4.677973 6.461234 41 H 12.964920 5.797724 6.571342 6.157237 5.546250 42 H 11.839273 4.756535 3.631926 2.540548 6.742441 43 H 6.622694 5.156361 4.672057 5.294026 5.938838 44 H 11.139282 6.907508 4.774857 5.187931 7.120442 45 H 4.583611 6.828080 6.012644 7.077019 6.644757 46 H 4.597285 5.590131 4.284214 5.828441 3.961237 47 H 2.675854 8.947497 7.747404 9.089529 8.164005 48 H 2.675816 8.060180 6.518617 8.176597 6.188596 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815873 0.000000 39 H 3.153421 4.692142 2.393192 0.000000 40 H 4.969718 6.178751 6.022913 4.948357 0.000000 41 H 4.520719 6.287308 4.733355 2.493877 4.298097 42 H 6.245871 7.042958 4.521948 5.253640 4.319442 43 H 6.830306 5.623523 6.644823 8.319560 9.356136 44 H 7.183506 8.308044 3.708116 4.556733 6.825978 45 H 7.949657 6.654957 7.500394 9.294677 11.201849 46 H 5.632061 5.100550 4.219804 5.944616 9.440896 47 H 9.706842 8.492738 8.836570 10.724857 13.291614 48 H 7.932585 7.349208 6.310230 8.009609 11.864295 41 42 43 44 45 41 H 0.000000 42 H 6.041438 0.000000 43 H 10.463960 7.607161 0.000000 44 H 5.538948 4.166622 9.360807 0.000000 45 H 11.637311 9.365349 2.295181 10.335225 0.000000 46 H 8.426309 7.828602 4.766022 7.323523 4.294959 47 H 13.175712 11.237870 4.714517 11.497765 2.454782 48 H 10.460257 10.015586 6.315936 8.905149 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972607339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551448928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3302 2949. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000003499 -0.000002331 2 9 0.000000395 -0.000002286 -0.000000386 3 9 -0.000000361 0.000002031 0.000000474 4 8 -0.000000239 0.000001701 0.000000652 5 7 0.000000218 -0.000000949 0.000003317 6 7 0.000000061 -0.000000496 -0.000001662 7 7 0.000000024 0.000000579 0.000004221 8 7 0.000000248 -0.000000763 0.000005703 9 7 -0.000000377 0.000001954 -0.000000560 10 6 -0.000000062 0.000000180 0.000000207 11 6 0.000000024 -0.000000365 -0.000001802 12 6 0.000000281 -0.000001336 0.000001520 13 6 -0.000000137 0.000000664 0.000000254 14 6 -0.000000263 0.000001171 -0.000003098 15 6 0.000000162 -0.000001213 -0.000001828 16 6 0.000000104 -0.000000567 -0.000000052 17 6 -0.000000404 0.000002409 0.000000604 18 6 0.000000247 -0.000001502 -0.000001804 19 6 0.000000026 -0.000000158 0.000000033 20 6 -0.000000508 0.000002898 0.000000675 21 6 0.000000450 -0.000001670 0.000004213 22 6 0.000000517 -0.000003285 -0.000002194 23 6 -0.000000256 0.000001607 0.000000411 24 6 0.000000096 -0.000000823 -0.000001583 25 6 -0.000000043 0.000000639 0.000005597 26 6 0.000000257 -0.000001782 -0.000002047 27 6 -0.000000166 0.000000874 -0.000000838 28 6 0.000000146 -0.000001087 -0.000001788 29 6 -0.000000320 0.000001605 -0.000000585 30 6 -0.000000151 0.000000616 -0.000001036 31 6 -0.000000193 0.000001353 -0.000000826 32 1 0.000000209 -0.000001402 -0.000002174 33 1 0.000000289 -0.000001493 0.000001622 34 1 0.000000488 -0.000002587 0.000001081 35 1 -0.000000443 0.000002181 -0.000002747 36 1 -0.000000371 0.000001757 -0.000003077 37 1 -0.000000221 0.000000704 -0.000004473 38 1 -0.000000262 0.000001804 0.000001945 39 1 -0.000000605 0.000003403 0.000000802 40 1 0.000000204 -0.000001174 -0.000000181 41 1 -0.000000726 0.000004264 0.000000957 42 1 0.000000581 -0.000002874 0.000003774 43 1 0.000000722 -0.000004391 -0.000002337 44 1 -0.000000156 0.000001647 0.000006624 45 1 0.000000490 -0.000003094 -0.000002639 46 1 -0.000000294 0.000001658 -0.000000469 47 1 0.000000283 -0.000001843 -0.000002162 48 1 -0.000000515 0.000002938 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000021 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -6.18D-11 DEPred=-5.49D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-9.42960326D-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= 2.70540833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 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0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 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=-1.426173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700896 2.596250 2 9 0 -3.549669 -1.000737 1.766276 3 9 0 -6.991794 -0.957076 -1.399276 4 8 0 -0.814824 0.236765 -1.265397 5 7 0 -2.119570 2.019195 0.700761 6 7 0 1.555876 -1.052530 0.249820 7 7 0 -1.849174 2.725830 -0.421486 8 7 0 -3.659161 3.572175 0.623334 9 7 0 8.633501 0.989688 -1.670666 10 6 0 -1.514223 -0.222249 -0.134409 11 6 0 -0.878660 -1.580659 0.289017 12 6 0 -1.367550 0.817613 1.004264 13 6 0 -2.998775 -0.433040 -0.467700 14 6 0 -0.819003 -2.561793 -0.886259 15 6 0 0.489606 -1.408124 0.897900 16 6 0 -3.943028 -0.806589 0.487186 17 6 0 -3.470920 -0.247092 -1.766971 18 6 0 2.659172 -0.984101 1.074751 19 6 0 -5.286094 -0.988987 0.207904 20 6 0 -4.810053 -0.419451 -2.100327 21 6 0 -3.204232 2.529795 1.300463 22 6 0 2.417778 -1.300091 2.383189 23 6 0 -5.695331 -0.787498 -1.100845 24 6 0 3.954252 -0.573954 0.498321 25 6 0 -2.799530 3.644627 -0.422044 26 6 0 5.152426 -0.726691 1.207242 27 6 0 3.990769 -0.016988 -0.785917 28 6 0 6.357910 -0.324157 0.655480 29 6 0 5.190843 0.387048 -1.349271 30 6 0 6.380028 0.235820 -0.627367 31 6 0 7.626264 0.652453 -1.204458 32 1 0 -1.530054 -1.997427 1.061952 33 1 0 -0.313452 1.081790 1.108046 34 1 0 -1.735764 0.429451 1.952764 35 1 0 -0.160519 -2.178917 -1.666703 36 1 0 -1.815210 -2.714699 -1.308023 37 1 0 -0.436365 -3.526948 -0.546315 38 1 0 -1.012985 1.183511 -1.365901 39 1 0 -2.758183 0.034113 -2.532323 40 1 0 -5.982964 -1.275838 0.984927 41 1 0 -5.163933 -0.272667 -3.113422 42 1 0 -3.613656 2.120710 2.212670 43 1 0 3.102711 -1.306897 3.218040 44 1 0 -2.867070 4.390564 -1.200702 45 1 0 5.152892 -1.174283 2.194800 46 1 0 3.064523 0.097322 -1.336263 47 1 0 7.280878 -0.447215 1.210420 48 1 0 5.210533 0.819942 -2.342958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599737 4.266360 6.292705 0.000000 5 N 5.073792 3.507206 6.083331 2.957228 0.000000 6 N 2.560109 5.326248 8.705820 3.094896 4.811211 7 N 5.960544 4.643844 6.400501 2.824448 1.353472 8 N 7.159369 4.714852 5.975911 4.773103 2.188169 9 N 9.347971 12.814210 15.748441 9.486937 11.059480 10 C 3.851023 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106910 6.372566 2.392344 3.829927 12 C 3.663084 2.940868 6.368567 2.407124 1.449637 13 C 5.014886 2.369896 4.133600 2.419629 2.855129 14 C 3.920837 4.114532 6.398566 2.824127 5.019518 15 C 1.745011 4.151600 7.839120 3.014473 4.311981 16 C 5.234333 1.352219 3.588364 3.734407 3.369817 17 C 6.251445 3.613587 3.610516 2.746005 3.612742 18 C 2.534318 6.247254 9.963066 4.362964 5.656503 19 C 6.542720 2.333202 2.343813 4.864703 4.395331 20 C 7.400211 4.108172 2.353828 4.133955 4.586043 21 C 5.943045 3.577844 5.813131 4.189378 1.340465 22 C 1.715535 6.006714 10.147155 5.111147 5.868198 23 C 7.497853 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622249 11.115915 5.148985 6.607322 25 C 7.097821 5.189495 6.301249 4.032843 2.089274 26 C 4.705541 8.724338 12.422927 6.530717 7.789630 27 C 4.968965 8.021200 11.039777 4.836116 6.610030 28 C 6.079533 9.992584 13.521730 7.446644 8.795511 29 C 6.287213 9.382384 12.256664 6.008133 7.765866 30 C 6.759384 10.288707 13.447099 7.223087 8.785643 31 C 8.190407 11.681600 14.707691 8.451537 10.023928 32 H 2.775222 2.359726 6.080343 3.304500 4.075689 33 H 3.334317 3.904265 7.419157 2.568788 2.075252 34 H 3.346369 2.317427 6.386273 3.352882 2.059637 35 H 4.388037 4.965862 6.944835 2.534696 5.202587 36 H 4.787514 3.923942 5.467594 3.116686 5.151466 37 H 3.827477 4.628442 7.092632 3.850434 5.928581 38 H 5.212862 4.584347 6.350542 0.972470 2.488773 39 H 6.458634 4.491694 4.493296 2.328694 3.847235 40 H 6.949118 2.570430 2.608405 5.836232 5.085647 41 H 8.353040 5.191087 2.597650 4.752838 5.391547 42 H 5.823253 3.153854 5.825010 4.845581 2.128019 43 H 2.452410 6.815828 11.105900 6.150706 6.683697 44 H 8.043813 6.191529 6.756481 4.633567 3.130130 45 H 4.439175 8.714833 12.667200 7.041140 8.082027 46 H 4.898315 7.387761 10.111639 3.882499 5.892188 47 H 6.780116 10.858918 14.518252 8.493402 9.731976 48 H 7.108273 9.845903 12.367098 6.148672 8.027007 6 7 8 9 10 6 N 0.000000 7 N 5.130402 0.000000 8 N 6.980259 2.254773 0.000000 9 N 7.612601 10.698650 12.768759 0.000000 10 C 3.203514 2.980902 4.424092 10.334659 0.000000 11 C 2.491471 4.471304 5.864695 10.046305 1.558366 12 C 3.551484 2.430230 3.603360 10.354027 1.549000 13 C 4.652252 3.361871 4.203357 11.780540 1.536038 14 C 3.034568 5.407053 6.926105 10.128087 2.553835 15 C 1.297455 4.929528 6.487760 8.869615 2.547015 16 C 5.509517 4.205698 4.390068 12.886117 2.574282 17 C 5.475843 3.643989 4.509522 12.167823 2.548439 18 C 1.379295 6.027229 7.802868 6.864821 4.411316 19 C 6.842393 5.099844 4.860421 14.184474 3.864204 20 C 6.815353 4.634448 4.967491 13.524031 3.842684 21 C 6.049424 2.199937 1.323639 12.301685 3.533941 22 C 2.314179 6.502393 7.985315 7.766083 4.791729 23 C 7.380687 5.253373 5.111314 14.449862 4.328415 24 C 2.458250 6.739018 8.670067 5.389328 5.516181 25 C 6.440826 1.321879 1.355371 11.803472 4.085031 26 C 3.736041 7.974651 9.821673 4.831790 6.818995 27 C 2.841443 6.462259 8.566768 4.832301 5.547209 28 C 4.873870 8.821479 10.748216 3.509339 7.912318 29 C 4.224034 7.476130 9.610347 3.509752 6.841421 30 C 5.069689 8.600134 10.652739 2.595174 7.922880 31 C 6.470819 9.731180 11.799425 1.160001 9.244383 32 H 3.327966 4.961006 5.978791 10.940197 2.140744 33 H 2.964163 2.720437 4.198896 9.368975 2.164732 34 H 3.991388 3.305040 3.917086 10.998398 2.197746 35 H 2.808527 5.334666 7.110544 9.347452 2.830016 36 H 4.068649 5.512391 6.830452 11.091869 2.771329 37 H 3.274997 6.411617 7.883656 10.194441 3.500353 38 H 3.769547 1.992455 4.082281 9.653245 1.934936 39 H 5.247116 3.539389 4.825746 11.464120 2.713513 40 H 7.577887 5.922801 5.388325 15.027503 4.725740 41 H 7.554828 5.217771 5.568707 13.929977 4.711417 42 H 6.375445 3.227746 2.152861 12.897766 3.925029 43 H 3.356744 7.350524 8.732741 7.730678 5.807878 44 H 7.161965 2.101102 2.150413 12.002081 4.923945 45 H 4.091002 8.431178 10.131666 5.633759 7.126149 46 H 2.472617 5.647148 7.818091 5.649925 4.744628 47 H 5.836506 9.802508 11.669816 3.492125 8.900166 48 H 4.856456 7.560683 9.749110 3.492492 7.154452 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166829 3.088445 1.393901 3.837528 4.492079 17 C 3.567254 3.638338 1.394849 3.628520 4.912769 18 C 3.672808 4.411987 5.890262 4.293295 2.217677 19 C 4.447710 4.387821 2.448947 4.860639 5.831850 20 C 4.744810 4.797879 2.438521 4.689570 6.168729 21 C 4.829818 2.528380 3.456444 6.032855 5.414213 22 C 3.915454 4.551353 6.182103 4.770528 2.436309 23 C 5.075543 5.073219 2.792477 5.193529 6.529441 24 C 4.941083 5.523948 7.021228 5.352806 3.585983 25 C 5.612393 3.475188 4.082787 6.531281 6.171787 26 C 6.160065 6.703444 8.326689 6.588499 4.722493 27 C 5.226078 5.710769 7.009144 5.442427 4.126578 28 C 7.353981 7.817161 9.424486 7.674116 5.972499 29 C 6.587468 6.981191 8.277655 6.710313 5.511266 30 C 7.538429 7.938871 9.403979 7.727854 6.302862 31 C 8.919137 9.262528 10.705726 9.041857 7.719960 32 H 1.093361 2.820316 2.635200 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224695 3.072733 35 H 2.167598 4.191680 3.541383 1.090545 2.755716 36 H 2.171107 4.245503 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726278 38 H 3.224506 2.424310 2.713552 3.780872 3.754884 39 H 3.755004 3.880101 2.130443 3.634374 4.939090 40 H 5.160536 5.068033 3.424298 5.641056 6.474507 41 H 5.625922 5.705837 3.422496 5.392474 7.024420 42 H 4.988063 2.864140 3.752879 6.272103 5.569385 43 H 4.950297 5.421954 7.181674 5.813766 3.495943 44 H 6.467499 4.458298 4.880758 7.254566 7.021125 45 H 6.338515 6.921069 8.607440 6.861607 4.845913 46 H 4.583214 5.063611 6.148111 4.728126 3.726668 47 H 8.289254 8.742859 10.415736 8.629923 6.866032 48 H 7.054676 7.380723 8.513478 7.064943 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796808 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512649 4.146248 6.839438 4.231981 4.779340 22 C 6.655691 7.280756 1.367527 8.011135 8.550964 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900713 7.769914 1.475711 9.254219 9.142750 25 C 4.684828 4.171938 7.311835 5.296245 4.834829 26 C 9.124262 9.134444 2.510006 10.489527 10.501686 27 C 8.073995 7.529424 2.484057 9.380439 8.907532 28 C 10.313602 10.123246 3.780473 11.671552 11.503345 29 C 9.392814 8.694985 3.763681 10.681033 10.061434 30 C 10.435245 9.928398 4.269682 11.759942 11.305614 31 C 11.782996 11.147785 5.704832 13.092673 12.514534 32 H 2.751526 3.851420 4.310059 3.981731 4.821660 33 H 4.138269 4.472276 3.620153 5.461276 5.724229 34 H 2.923650 4.159917 4.699414 4.202541 5.157465 35 H 4.563978 3.834157 4.110209 5.585839 4.990182 36 H 3.375095 3.006841 5.356554 4.162108 3.855515 37 H 4.556881 4.632060 4.321606 5.525392 5.585753 38 H 3.997447 2.872095 4.913254 5.045400 4.186477 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413922 4.632968 7.091056 4.060339 5.146428 43 H 7.572999 8.317821 2.212377 8.918185 9.575198 44 H 5.569296 4.710961 8.037665 6.064274 5.265051 45 H 9.262122 9.535484 2.740314 10.628006 10.875577 46 H 7.297109 6.558670 2.673345 8.561385 7.928417 47 H 11.252923 11.158229 4.654763 12.618531 12.536045 48 H 9.718179 8.765726 4.630847 10.952547 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888202 0.000000 23 C 4.793359 8.844421 0.000000 24 C 7.843505 2.537864 9.783526 0.000000 25 C 2.091330 7.716208 5.337618 8.016050 0.000000 26 C 8.969232 3.031491 11.090753 1.400543 9.219360 27 C 7.912467 3.763494 9.721801 1.400290 7.723211 28 C 9.999780 4.411583 12.189339 2.421708 10.038476 29 C 9.060339 4.946472 10.952172 2.422041 8.678573 30 C 10.041758 5.207869 12.127888 2.794155 9.794203 31 C 11.273806 6.619061 13.399593 4.229327 10.874854 32 H 4.832753 4.221057 4.846767 5.693994 5.970476 33 H 3.238881 3.841740 6.110488 4.618067 3.884570 34 H 2.644493 4.519789 5.146229 5.958062 4.136263 35 H 6.343519 4.880735 5.735014 4.918798 6.513618 36 H 6.019825 5.791748 4.337322 6.413451 6.495758 37 H 6.910558 4.656933 5.955570 5.393418 7.551918 38 H 3.704530 5.656332 5.087189 5.589048 3.184289 39 H 4.595393 7.261745 3.369127 7.389948 4.182201 40 H 4.722686 8.516349 2.161401 9.973850 6.027006 41 H 5.583601 9.420758 2.144272 9.812072 5.308400 42 H 1.080324 6.936076 4.875492 8.214221 3.150689 43 H 7.627243 1.079887 9.814687 2.942651 8.520812 44 H 3.135597 8.553213 5.900963 8.606018 1.080414 45 H 9.184855 2.744479 11.344374 2.162215 9.659750 46 H 7.222641 4.025589 8.807575 2.146609 6.914209 47 H 10.899918 5.074694 13.184830 3.404348 11.001033 48 H 9.327721 5.884767 11.093448 3.405004 8.708034 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149492 8.073724 7.527960 8.391102 33 H 5.758148 4.829154 6.832903 6.067812 6.966348 34 H 7.024217 6.363400 8.231550 7.673534 8.518254 35 H 6.212561 4.762659 7.163978 5.943233 7.049109 36 H 7.669856 6.423366 8.738988 7.662070 8.736749 37 H 6.492380 5.654798 7.606862 6.901419 7.786412 38 H 6.948542 5.178334 7.790323 6.254768 7.490007 39 H 8.782990 6.971435 9.664036 8.044327 9.336833 40 H 11.151140 10.207642 12.381898 11.535495 12.558988 41 H 11.193818 9.449404 12.122712 10.524678 11.819563 42 H 9.271611 8.449175 10.384331 9.654647 10.558993 43 H 2.929382 4.299323 4.257794 5.300007 5.282796 44 H 9.813094 8.162630 10.524935 8.998899 10.153789 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280767 3.311167 0.000000 34 H 9.882578 2.593376 1.778220 0.000000 35 H 8.298453 3.058451 4.284254 4.731334 0.000000 36 H 10.024464 2.492503 4.744048 4.530422 1.775871 37 H 9.105303 2.474290 4.898212 4.856637 1.774414 38 H 8.657062 4.034873 2.572957 3.479161 3.481825 39 H 10.487246 4.307466 4.508506 4.617104 3.520605 40 H 13.918435 4.511655 6.141412 4.677973 6.461236 41 H 12.964920 5.797726 6.571341 6.157237 5.546255 42 H 11.839271 4.756532 3.631927 2.540549 6.742439 43 H 6.622694 5.156361 4.672052 5.294021 5.938839 44 H 11.139280 6.907506 4.774858 5.187931 7.120440 45 H 4.583611 6.828081 6.012638 7.077014 6.644760 46 H 4.597285 5.590130 4.284220 5.828444 3.961231 47 H 2.675854 8.947498 7.747398 9.089524 8.164007 48 H 2.675816 8.060179 6.518619 8.176598 6.188593 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815873 0.000000 39 H 3.153423 4.692144 2.393193 0.000000 40 H 4.969720 6.178751 6.022914 4.948357 0.000000 41 H 4.520723 6.287311 4.733355 2.493877 4.298097 42 H 6.245867 7.042955 4.521946 5.253635 4.319434 43 H 6.830307 5.623527 6.644818 8.319559 9.356135 44 H 7.183501 8.308041 3.708114 4.556725 6.825972 45 H 7.949660 6.654964 7.500389 9.294677 11.201848 46 H 5.632056 5.100546 4.219806 5.944616 9.440896 47 H 9.706845 8.492745 8.836564 10.724856 13.291613 48 H 7.932581 7.349206 6.310230 8.009608 11.864295 41 42 43 44 45 41 H 0.000000 42 H 6.041429 0.000000 43 H 10.463960 7.607158 0.000000 44 H 5.538935 4.166622 9.360803 0.000000 45 H 11.637312 9.365344 2.295179 10.335219 0.000000 46 H 8.426309 7.828607 4.766022 7.323530 4.294959 47 H 13.175712 11.237865 4.714517 11.497759 2.454782 48 H 10.460256 10.015590 6.315936 8.905153 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976444316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555285705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3152 625. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003516 -0.000002334 2 9 0.000000382 -0.000002264 -0.000000374 3 9 -0.000000368 0.000002011 0.000000457 4 8 -0.000000337 0.000001639 0.000000596 5 7 0.000000123 -0.000000852 0.000003335 6 7 -0.000000051 -0.000000344 -0.000001602 7 7 -0.000000057 0.000000450 0.000004160 8 7 0.000000310 -0.000000726 0.000005752 9 7 -0.000000380 0.000001909 -0.000000573 10 6 -0.000000007 0.000000161 0.000000229 11 6 0.000000024 -0.000000376 -0.000001784 12 6 0.000000269 -0.000001323 0.000001512 13 6 -0.000000137 0.000000671 0.000000262 14 6 -0.000000278 0.000001181 -0.000003086 15 6 0.000000203 -0.000001260 -0.000001916 16 6 0.000000191 -0.000000535 -0.000000086 17 6 -0.000000390 0.000002428 0.000000634 18 6 0.000000277 -0.000001530 -0.000001793 19 6 -0.000000013 -0.000000153 0.000000014 20 6 -0.000000451 0.000002890 0.000000652 21 6 0.000000460 -0.000001729 0.000004209 22 6 0.000000536 -0.000003307 -0.000002176 23 6 -0.000000262 0.000001575 0.000000458 24 6 0.000000107 -0.000000804 -0.000001566 25 6 0.000000010 0.000000693 0.000005631 26 6 0.000000257 -0.000001799 -0.000002070 27 6 -0.000000178 0.000000923 -0.000000801 28 6 0.000000146 -0.000001106 -0.000001816 29 6 -0.000000298 0.000001632 -0.000000567 30 6 -0.000000148 0.000000605 -0.000001042 31 6 -0.000000196 0.000001390 -0.000000814 32 1 0.000000205 -0.000001419 -0.000002184 33 1 0.000000285 -0.000001500 0.000001637 34 1 0.000000466 -0.000002565 0.000001087 35 1 -0.000000448 0.000002187 -0.000002742 36 1 -0.000000377 0.000001749 -0.000003075 37 1 -0.000000212 0.000000700 -0.000004479 38 1 -0.000000275 0.000001833 0.000001895 39 1 -0.000000570 0.000003414 0.000000801 40 1 0.000000208 -0.000001169 -0.000000177 41 1 -0.000000723 0.000004241 0.000000955 42 1 0.000000585 -0.000002862 0.000003780 43 1 0.000000732 -0.000004418 -0.000002340 44 1 -0.000000141 0.000001655 0.000006628 45 1 0.000000490 -0.000003123 -0.000002644 46 1 -0.000000307 0.000001671 -0.000000465 47 1 0.000000283 -0.000001875 -0.000002182 48 1 -0.000000512 0.000002948 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000046 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 2.77D-11 DEPred=-1.43D-12 R=-1.95D+01 Trust test=-1.95D+01 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.16823894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18404 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35557 0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00001 0.00001 3.03747 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02788 D11 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0.00000 0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 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 0.000015 0.000004 NO Predicted change in Energy=-1.118374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700910 2.596246 2 9 0 -3.549670 -1.000717 1.766281 3 9 0 -6.991796 -0.957093 -1.399271 4 8 0 -0.814829 0.236759 -1.265405 5 7 0 -2.119565 2.019198 0.700752 6 7 0 1.555873 -1.052525 0.249821 7 7 0 -1.849174 2.725827 -0.421500 8 7 0 -3.659139 3.572195 0.623340 9 7 0 8.633498 0.989699 -1.670658 10 6 0 -1.514224 -0.222251 -0.134413 11 6 0 -0.878663 -1.580660 0.289015 12 6 0 -1.367547 0.817615 1.004255 13 6 0 -2.998778 -0.433042 -0.467700 14 6 0 -0.819006 -2.561796 -0.886259 15 6 0 0.489603 -1.408126 0.897898 16 6 0 -3.943030 -0.806582 0.487190 17 6 0 -3.470923 -0.247108 -1.766973 18 6 0 2.659170 -0.984103 1.074752 19 6 0 -5.286095 -0.988983 0.207909 20 6 0 -4.810055 -0.419472 -2.100327 21 6 0 -3.204214 2.529812 1.300465 22 6 0 2.417777 -1.300105 2.383187 23 6 0 -5.695333 -0.787510 -1.100841 24 6 0 3.954249 -0.573952 0.498324 25 6 0 -2.799519 3.644636 -0.422048 26 6 0 5.152425 -0.726706 1.207238 27 6 0 3.990764 -0.016965 -0.785905 28 6 0 6.357908 -0.324170 0.655477 29 6 0 5.190838 0.387074 -1.349258 30 6 0 6.380025 0.235828 -0.627361 31 6 0 7.626261 0.652463 -1.204450 32 1 0 -1.530057 -1.997426 1.061951 33 1 0 -0.313448 1.081791 1.108034 34 1 0 -1.735759 0.429456 1.952758 35 1 0 -0.160524 -2.178921 -1.666705 36 1 0 -1.815213 -2.714705 -1.308021 37 1 0 -0.436366 -3.526949 -0.546314 38 1 0 -1.012991 1.183504 -1.365914 39 1 0 -2.758186 0.034089 -2.532329 40 1 0 -5.982965 -1.275827 0.984937 41 1 0 -5.163936 -0.272700 -3.113424 42 1 0 -3.613633 2.120733 2.212677 43 1 0 3.102711 -1.306917 3.218037 44 1 0 -2.867060 4.390572 -1.200707 45 1 0 5.152893 -1.174315 2.194788 46 1 0 3.064516 0.097358 -1.336247 47 1 0 7.280878 -0.447242 1.210411 48 1 0 5.210526 0.819984 -2.342937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599746 4.266360 6.292703 0.000000 5 N 5.073804 3.507198 6.083341 2.957229 0.000000 6 N 2.560109 5.326247 8.705817 3.094898 4.811203 7 N 5.960558 4.643835 6.400507 2.824448 1.353472 8 N 7.159379 4.714852 5.975952 4.773112 2.188168 9 N 9.347972 12.814207 15.748443 9.486940 11.059468 10 C 3.851029 2.891659 5.669537 1.406765 2.467394 11 C 2.834446 3.106916 6.372562 2.392344 3.829927 12 C 3.663095 2.940863 6.368571 2.407125 1.449637 13 C 5.014888 2.369897 4.133600 2.419628 2.855132 14 C 3.920832 4.114543 6.398561 2.824125 5.019519 15 C 1.745011 4.151602 7.839117 3.014477 4.311980 16 C 5.234335 1.352219 3.588365 3.734406 3.369816 17 C 6.251445 3.613587 3.610516 2.746003 3.612752 18 C 2.534318 6.247254 9.963064 4.362970 5.656501 19 C 6.542719 2.333202 2.343813 4.864702 4.395334 20 C 7.400209 4.108172 2.353828 4.133953 4.586055 21 C 5.943053 3.577843 5.813162 4.189385 1.340465 22 C 1.715536 6.006716 10.147153 5.111156 5.868205 23 C 7.497850 3.587439 1.341132 4.989542 4.889730 24 C 3.981576 7.622247 11.115914 5.148990 6.607316 25 C 7.097833 5.189491 6.301274 4.032849 2.089274 26 C 4.705541 8.724338 12.422925 6.530724 7.789632 27 C 4.968965 8.021195 11.039777 4.836117 6.610010 28 C 6.079533 9.992583 13.521730 7.446650 8.795509 29 C 6.287213 9.382379 12.256666 6.008133 7.765846 30 C 6.759384 10.288703 13.447100 7.223090 8.785632 31 C 8.190407 11.681596 14.707692 8.451540 10.023916 32 H 2.775221 2.359735 6.080337 3.304500 4.075691 33 H 3.334331 3.904262 7.419161 2.568789 2.075252 34 H 3.346378 2.317422 6.386277 3.352882 2.059637 35 H 4.388035 4.965871 6.944830 2.534692 5.202586 36 H 4.787508 3.923955 5.467589 3.116684 5.151469 37 H 3.827467 4.628457 7.092627 3.850432 5.928582 38 H 5.212875 4.584344 6.350541 0.972470 2.488775 39 H 6.458633 4.491694 4.493297 2.328691 3.847246 40 H 6.949116 2.570430 2.608405 5.836231 5.085648 41 H 8.353037 5.191087 2.597650 4.752836 5.391561 42 H 5.823258 3.153856 5.825047 4.845588 2.128019 43 H 2.452410 6.815830 11.105899 6.150717 6.683707 44 H 8.043826 6.191525 6.756507 4.633574 3.130130 45 H 4.439175 8.714836 12.667198 7.041149 8.082037 46 H 4.898315 7.387754 10.111639 3.882496 5.892159 47 H 6.780116 10.858918 14.518251 8.493409 9.731979 48 H 7.108272 9.845896 12.367100 6.148669 8.026980 6 7 8 9 10 6 N 0.000000 7 N 5.130396 0.000000 8 N 6.980251 2.254773 0.000000 9 N 7.612601 10.698642 12.768737 0.000000 10 C 3.203512 2.980902 4.424101 10.334657 0.000000 11 C 2.491471 4.471304 5.864703 10.046306 1.558366 12 C 3.551476 2.430230 3.603361 10.354017 1.549000 13 C 4.652251 3.361872 4.203376 11.780540 1.536038 14 C 3.034572 5.407052 6.926117 10.128091 2.553835 15 C 1.297454 4.929529 6.487761 8.869615 2.547016 16 C 5.509516 4.205694 4.390082 12.886116 2.574282 17 C 5.475841 3.643997 4.509556 12.167825 2.548439 18 C 1.379295 6.027231 7.802862 6.864821 4.411317 19 C 6.842392 5.099844 4.860445 14.184473 3.864204 20 C 6.815350 4.634457 4.967533 13.524034 3.842684 21 C 6.049415 2.199936 1.323639 12.301665 3.533948 22 C 2.314179 6.502405 7.985317 7.766083 4.791734 23 C 7.380685 5.253378 5.111351 14.449864 4.328414 24 C 2.458250 6.739016 8.670054 5.389328 5.516180 25 C 6.440821 1.321879 1.355371 11.803457 4.085037 26 C 3.736040 7.974658 9.821668 4.831790 6.818997 27 C 2.841444 6.462243 8.566742 4.832301 5.547205 28 C 4.873869 8.821483 10.748206 3.509339 7.912319 29 C 4.224035 7.476113 9.610319 3.509752 6.841417 30 C 5.069689 8.600128 10.652719 2.595174 7.922879 31 C 6.470819 9.731173 11.799403 1.160001 9.244381 32 H 3.327966 4.961007 5.978800 10.940197 2.140744 33 H 2.964152 2.720438 4.198892 9.368962 2.164731 34 H 3.991379 3.305039 3.917085 10.998386 2.197745 35 H 2.808533 5.334663 7.110552 9.347459 2.830014 36 H 4.068653 5.512392 6.830470 11.091874 2.771331 37 H 3.275000 6.411616 7.883668 10.194444 3.500354 38 H 3.769548 1.992456 4.082288 9.653247 1.934936 39 H 5.247112 3.539400 4.825780 11.464123 2.713512 40 H 7.577885 5.922798 5.388343 15.027501 4.725740 41 H 7.554825 5.217784 5.568755 13.929982 4.711417 42 H 6.375434 3.227746 2.152861 12.897741 3.925038 43 H 3.356744 7.350539 8.732744 7.730678 5.807884 44 H 7.161961 2.101103 2.150413 12.002068 4.923950 45 H 4.091000 8.431193 10.131669 5.633759 7.126153 46 H 2.472619 5.647120 7.818057 5.649925 4.744620 47 H 5.836504 9.802518 11.669812 3.492125 8.900168 48 H 4.856457 7.560657 9.749073 3.492492 7.154446 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528183 0.000000 14 C 1.532141 3.910928 3.075417 0.000000 15 C 1.507534 2.900731 3.870975 2.495322 0.000000 16 C 3.166831 3.088444 1.393900 3.837533 4.492079 17 C 3.567249 3.638342 1.394849 3.628513 4.912766 18 C 3.672808 4.411984 5.890262 4.293295 2.217677 19 C 4.447710 4.387823 2.448947 4.860641 5.831849 20 C 4.744804 4.797883 2.438521 4.689562 6.168725 21 C 4.829824 2.528380 3.456460 6.032864 5.414213 22 C 3.915454 4.551359 6.182105 4.770525 2.436310 23 C 5.075540 5.073223 2.792477 5.193525 6.529438 24 C 4.941083 5.523942 7.021227 5.352808 3.585983 25 C 5.612398 3.475188 4.082799 6.531288 6.171789 26 C 6.160064 6.703444 8.326690 6.588496 4.722492 27 C 5.226080 5.710752 7.009142 5.442437 4.126578 28 C 7.353980 7.817159 9.424487 7.674114 5.972498 29 C 6.587470 6.981175 8.277653 6.710323 5.511267 30 C 7.538430 7.938861 9.403979 7.727857 6.302862 31 C 8.919137 9.262518 10.705726 9.041861 7.719960 32 H 1.093361 2.820318 2.635198 2.149332 2.110264 33 H 2.842341 1.091642 3.462463 4.184318 2.624639 34 H 2.746492 1.088993 2.863169 4.224695 3.072731 35 H 2.167598 4.191677 3.541382 1.090545 2.755718 36 H 2.171108 4.245504 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726276 38 H 3.224506 2.424312 2.713551 3.780870 3.754888 39 H 3.754997 3.880105 2.130443 3.634362 4.939086 40 H 5.160536 5.068033 3.424298 5.641061 6.474506 41 H 5.625915 5.705843 3.422496 5.392462 7.024415 42 H 4.988070 2.864141 3.752897 6.272115 5.569383 43 H 4.950297 5.421962 7.181677 5.813762 3.495943 44 H 6.467504 4.458299 4.880769 7.254573 7.021128 45 H 6.338513 6.921075 8.607442 6.861598 4.845912 46 H 4.583217 5.063586 6.148108 4.728143 3.726669 47 H 8.289253 8.742861 10.415737 8.629918 6.866031 48 H 7.054678 7.380701 8.513475 7.064957 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796808 0.000000 19 C 1.383869 2.783054 7.992414 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512661 4.146275 6.839431 4.232000 4.779372 22 C 6.655692 7.280757 1.367527 8.011135 8.550963 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900712 7.769915 1.475711 9.254218 9.142750 25 C 4.684834 4.171963 7.311834 5.296257 4.834858 26 C 9.124262 9.134445 2.510006 10.489526 10.501685 27 C 8.073992 7.529425 2.484057 9.380438 8.907533 28 C 10.313601 10.123247 3.780472 11.671552 11.503345 29 C 9.392811 8.694986 3.763681 10.681032 10.061436 30 C 10.435243 9.928400 4.269682 11.759941 11.305616 31 C 11.782994 11.147787 5.704832 13.092672 12.514536 32 H 2.751527 3.851413 4.310059 3.981729 4.821652 33 H 4.138268 4.472279 3.620149 5.461277 5.724233 34 H 2.923649 4.159920 4.699409 4.202542 5.157468 35 H 4.563981 3.834149 4.110212 5.585840 4.990173 36 H 3.375102 3.006833 5.356556 4.162112 3.855505 37 H 4.556888 4.632052 4.321604 5.525396 5.585744 38 H 3.997445 2.872095 4.913261 5.045398 4.186477 39 H 3.350832 1.082975 6.587525 3.865994 2.145346 40 H 2.151576 3.865440 8.647524 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413939 4.632996 7.091045 4.060365 5.146463 43 H 7.573000 8.317823 2.212377 8.918185 9.575199 44 H 5.569301 4.710985 8.037665 6.064285 5.265081 45 H 9.262123 9.535484 2.740313 10.628006 10.875575 46 H 7.297104 6.558670 2.673345 8.561383 7.928418 47 H 11.252923 11.158230 4.654762 12.618531 12.536045 48 H 9.718175 8.765728 4.630847 10.952545 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888202 0.000000 23 C 4.793388 8.844420 0.000000 24 C 7.843492 2.537864 9.783525 0.000000 25 C 2.091331 7.716216 5.337641 8.016043 0.000000 26 C 8.969227 3.031492 11.090752 1.400543 9.219361 27 C 7.912441 3.763493 9.721800 1.400290 7.723190 28 C 9.999771 4.411583 12.189338 2.421708 10.038474 29 C 9.060312 4.946472 10.952172 2.422041 8.678550 30 C 10.041739 5.207869 12.127888 2.794155 9.794190 31 C 11.273785 6.619061 13.399594 4.229327 10.874840 32 H 4.832761 4.221056 4.846761 5.693994 5.970481 33 H 3.238877 3.841749 6.110491 4.618059 3.884569 34 H 2.644492 4.519791 5.146232 5.958053 4.136263 35 H 6.343525 4.880735 5.735010 4.918804 6.513622 36 H 6.019840 5.791745 4.337319 6.413454 6.495769 37 H 6.910567 4.656924 5.955566 5.393418 7.551925 38 H 3.704536 5.656345 5.087188 5.589052 3.184295 39 H 4.595420 7.261746 3.369127 7.389949 4.182229 40 H 4.722701 8.516347 2.161401 9.973848 6.027014 41 H 5.583637 9.420757 2.144272 9.812072 5.308436 42 H 1.080324 6.936073 4.875526 8.214205 3.150689 43 H 7.627246 1.079887 9.814687 2.942651 8.520823 44 H 3.135597 8.553222 5.900986 8.606013 1.080414 45 H 9.184857 2.744481 11.344373 2.162215 9.659761 46 H 7.222608 4.025588 8.807574 2.146609 6.914177 47 H 10.899914 5.074695 13.184829 3.404348 11.001036 48 H 9.327687 5.884766 11.093449 3.405004 8.708002 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803779 6.149493 8.073723 7.527961 8.391102 33 H 5.758149 4.829132 6.832901 6.067790 6.966336 34 H 7.024215 6.363382 8.231546 7.673516 8.518243 35 H 6.212560 4.762673 7.163979 5.943246 7.049115 36 H 7.669853 6.423377 8.738987 7.662081 8.736754 37 H 6.492372 5.654810 7.606856 6.901429 7.786414 38 H 6.948552 5.178330 7.790332 6.254764 7.490009 39 H 8.782991 6.971436 9.664038 8.044329 9.336835 40 H 11.151138 10.207639 12.381897 11.535493 12.558986 41 H 11.193817 9.449406 12.122713 10.524682 11.819566 42 H 9.271601 8.449148 10.384318 9.654618 10.558971 43 H 2.929383 4.299322 4.257795 5.300006 5.282796 44 H 9.813098 8.162610 10.524935 8.998877 10.153778 45 H 1.084255 3.402137 2.131734 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280754 3.311169 0.000000 34 H 9.882566 2.593378 1.778220 0.000000 35 H 8.298460 3.058451 4.284250 4.731333 0.000000 36 H 10.024469 2.492502 4.744048 4.530424 1.775871 37 H 9.105305 2.474291 4.898210 4.856638 1.774414 38 H 8.657064 4.034873 2.572960 3.479162 3.481821 39 H 10.487249 4.307458 4.508510 4.617107 3.520591 40 H 13.918433 4.511655 6.141412 4.677973 6.461239 41 H 12.964924 5.797716 6.571346 6.157242 5.546242 42 H 11.839248 4.756542 3.631922 2.540548 6.742447 43 H 6.622693 5.156360 4.672064 5.294027 5.938838 44 H 11.139267 6.907512 4.774857 5.187931 7.120445 45 H 4.583611 6.828078 6.012648 7.077018 6.644754 46 H 4.597285 5.590132 4.284187 5.828420 3.961254 47 H 2.675854 8.947496 7.747400 9.089523 8.164005 48 H 2.675816 8.060181 6.518591 8.176576 6.188610 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815871 0.000000 39 H 3.153410 4.692131 2.393195 0.000000 40 H 4.969726 6.178758 6.022911 4.948357 0.000000 41 H 4.520709 6.287298 4.733356 2.493877 4.298097 42 H 6.245885 7.042966 4.521952 5.253661 4.319457 43 H 6.830303 5.623517 6.644834 8.319562 9.356133 44 H 7.183513 8.308048 3.708120 4.556755 6.825979 45 H 7.949652 6.654949 7.500402 9.294678 11.201847 46 H 5.632074 5.100566 4.219794 5.944617 9.440893 47 H 9.706841 8.492734 8.836575 10.724858 13.291612 48 H 7.932597 7.349223 6.310221 8.009611 11.864292 41 42 43 44 45 41 H 0.000000 42 H 6.041467 0.000000 43 H 10.463960 7.607155 0.000000 44 H 5.538974 4.166622 9.360815 0.000000 45 H 11.637310 9.365342 2.295183 10.335231 0.000000 46 H 8.426312 7.828574 4.766020 7.323500 4.294959 47 H 13.175713 11.237855 4.714518 11.497765 2.454782 48 H 10.460261 10.015555 6.315934 8.905122 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833787 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969325386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548167319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3039 1920. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000003518 -0.000002297 2 9 0.000000417 -0.000002306 -0.000000403 3 9 -0.000000272 0.000002058 0.000000523 4 8 -0.000000152 0.000001753 0.000000638 5 7 0.000000510 -0.000000959 0.000003077 6 7 0.000000198 -0.000000440 -0.000001728 7 7 0.000000067 0.000000960 0.000004111 8 7 0.000000100 -0.000000772 0.000005677 9 7 -0.000000255 0.000002005 -0.000000614 10 6 -0.000000027 0.000000281 0.000000071 11 6 0.000000019 -0.000000412 -0.000001774 12 6 0.000000271 -0.000001414 0.000001564 13 6 -0.000000015 0.000000712 0.000000164 14 6 -0.000000248 0.000001133 -0.000003128 15 6 0.000000207 -0.000001239 -0.000001772 16 6 -0.000000168 -0.000000669 0.000000163 17 6 -0.000000491 0.000002405 0.000000476 18 6 0.000000019 -0.000001640 -0.000001917 19 6 0.000000121 -0.000000174 0.000000074 20 6 -0.000000599 0.000002907 0.000000781 21 6 0.000000075 -0.000001565 0.000004395 22 6 0.000000511 -0.000003185 -0.000002100 23 6 -0.000000268 0.000001633 0.000000219 24 6 0.000000134 -0.000000797 -0.000001549 25 6 0.000000171 0.000000264 0.000005637 26 6 0.000000362 -0.000001779 -0.000001989 27 6 -0.000000189 0.000000885 -0.000000928 28 6 0.000000168 -0.000001027 -0.000001800 29 6 -0.000000212 0.000001576 -0.000000573 30 6 -0.000000044 0.000000655 -0.000001108 31 6 -0.000000521 0.000001226 -0.000000671 32 1 0.000000180 -0.000001381 -0.000002169 33 1 0.000000322 -0.000001513 0.000001607 34 1 0.000000476 -0.000002627 0.000001153 35 1 -0.000000433 0.000002195 -0.000002737 36 1 -0.000000370 0.000001776 -0.000003059 37 1 -0.000000243 0.000000720 -0.000004445 38 1 -0.000000301 0.000001764 0.000002007 39 1 -0.000000585 0.000003429 0.000000834 40 1 0.000000189 -0.000001181 -0.000000200 41 1 -0.000000721 0.000004283 0.000000984 42 1 0.000000573 -0.000002907 0.000003826 43 1 0.000000695 -0.000004380 -0.000002353 44 1 -0.000000150 0.000001625 0.000006635 45 1 0.000000470 -0.000003055 -0.000002652 46 1 -0.000000300 0.000001611 -0.000000468 47 1 0.000000249 -0.000001806 -0.000002163 48 1 -0.000000525 0.000002889 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001826 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 0.000000099 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 8.19D-12 DEPred=-1.12D-11 R=-7.32D-01 Trust test=-7.32D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.11742242D-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= 2.70540852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.647777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700879 2.596256 2 9 0 -3.549670 -1.000760 1.766268 3 9 0 -6.991789 -0.957067 -1.399290 4 8 0 -0.814818 0.236776 -1.265384 5 7 0 -2.119579 2.019193 0.700774 6 7 0 1.555880 -1.052530 0.249821 7 7 0 -1.849175 2.725835 -0.421467 8 7 0 -3.659187 3.572155 0.623330 9 7 0 8.633506 0.989664 -1.670683 10 6 0 -1.514221 -0.222246 -0.134402 11 6 0 -0.878657 -1.580655 0.289021 12 6 0 -1.367557 0.817612 1.004276 13 6 0 -2.998773 -0.433037 -0.467700 14 6 0 -0.818999 -2.561787 -0.886257 15 6 0 0.489609 -1.408119 0.897903 16 6 0 -3.943027 -0.806599 0.487180 17 6 0 -3.470915 -0.247074 -1.766969 18 6 0 2.659175 -0.984095 1.074752 19 6 0 -5.286092 -0.988995 0.207893 20 6 0 -4.810047 -0.419431 -2.100330 21 6 0 -3.204256 2.529778 1.300462 22 6 0 2.417780 -1.300075 2.383192 23 6 0 -5.695327 -0.787491 -1.100854 24 6 0 3.954255 -0.573954 0.498319 25 6 0 -2.799542 3.644620 -0.422035 26 6 0 5.152428 -0.726674 1.207247 27 6 0 3.990775 -0.017012 -0.785929 28 6 0 6.357912 -0.324146 0.655481 29 6 0 5.190849 0.387018 -1.349287 30 6 0 6.380033 0.235807 -0.627377 31 6 0 7.626269 0.652434 -1.204471 32 1 0 -1.530051 -1.997425 1.061955 33 1 0 -0.313460 1.081792 1.108064 34 1 0 -1.735774 0.429445 1.952774 35 1 0 -0.160513 -2.178910 -1.666699 36 1 0 -1.815205 -2.714691 -1.308022 37 1 0 -0.436362 -3.526943 -0.546314 38 1 0 -1.012980 1.183523 -1.365884 39 1 0 -2.758177 0.034141 -2.532317 40 1 0 -5.982964 -1.275857 0.984911 41 1 0 -5.163926 -0.272634 -3.113424 42 1 0 -3.613687 2.120685 2.212662 43 1 0 3.102713 -1.306875 3.218044 44 1 0 -2.867080 4.390560 -1.200692 45 1 0 5.152893 -1.174247 2.194813 46 1 0 3.064530 0.097285 -1.336281 47 1 0 7.280878 -0.447190 1.210426 48 1 0 5.210541 0.819893 -2.342982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599728 4.266360 6.292707 0.000000 5 N 5.073782 3.507214 6.083323 2.957226 0.000000 6 N 2.560109 5.326249 8.705821 3.094893 4.811219 7 N 5.960530 4.643854 6.400499 2.824447 1.353472 8 N 7.159362 4.714854 5.975874 4.773094 2.188169 9 N 9.347972 12.814218 15.748436 9.486935 11.059501 10 C 3.851018 2.891658 5.669537 1.406764 2.467392 11 C 2.834447 3.106903 6.372569 2.392344 3.829926 12 C 3.663074 2.940872 6.368563 2.407124 1.449637 13 C 5.014886 2.369897 4.133600 2.419629 2.855126 14 C 3.920841 4.114519 6.398567 2.824130 5.019517 15 C 1.745011 4.151599 7.839123 3.014469 4.311982 16 C 5.234334 1.352218 3.588364 3.734408 3.369820 17 C 6.251447 3.613587 3.610516 2.746006 3.612732 18 C 2.534318 6.247258 9.963067 4.362957 5.656508 19 C 6.542723 2.333202 2.343813 4.864704 4.395330 20 C 7.400215 4.108172 2.353828 4.133957 4.586032 21 C 5.943039 3.577846 5.813102 4.189371 1.340465 22 C 1.715535 6.006717 10.147158 5.111136 5.868193 23 C 7.497857 3.587439 1.341131 4.989545 4.889715 24 C 3.981576 7.622254 11.115915 5.148980 6.607333 25 C 7.097809 5.189501 6.301229 4.032836 2.089274 26 C 4.705541 8.724342 12.422927 6.530710 7.789633 27 C 4.968966 8.021208 11.039774 4.836115 6.610056 28 C 6.079533 9.992589 13.521730 7.446638 8.795518 29 C 6.287214 9.382393 12.256661 6.008133 7.765894 30 C 6.759385 10.288714 13.447096 7.223083 8.785661 31 C 8.190407 11.681608 14.707687 8.451534 10.023948 32 H 2.775224 2.359717 6.080350 3.304500 4.075686 33 H 3.334301 3.904268 7.419154 2.568787 2.075252 34 H 3.346363 2.317431 6.386269 3.352882 2.059638 35 H 4.388039 4.965853 6.944835 2.534701 5.202589 36 H 4.787519 3.923926 5.467595 3.116689 5.151462 37 H 3.827486 4.628426 7.092633 3.850438 5.928580 38 H 5.212849 4.584350 6.350543 0.972470 2.488771 39 H 6.458634 4.491694 4.493296 2.328696 3.847222 40 H 6.949123 2.570431 2.608404 5.836233 5.085649 41 H 8.353044 5.191088 2.597651 4.752840 5.391533 42 H 5.823252 3.153852 5.824974 4.845573 2.128019 43 H 2.452409 6.815831 11.105904 6.150694 6.683689 44 H 8.043800 6.191535 6.756462 4.633560 3.130130 45 H 4.439174 8.714835 12.667203 7.041131 8.082020 46 H 4.898316 7.387771 10.111636 3.882503 5.892224 47 H 6.780116 10.858922 14.518251 8.493395 9.731977 48 H 7.108273 9.845914 12.367093 6.148674 8.027043 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980268 2.254774 0.000000 9 N 7.612600 10.698664 12.768792 0.000000 10 C 3.203517 2.980903 4.424083 10.334662 0.000000 11 C 2.491470 4.471304 5.864688 10.046304 1.558366 12 C 3.551494 2.430230 3.603359 10.354045 1.549000 13 C 4.652254 3.361873 4.203339 11.780541 1.536038 14 C 3.034564 5.407055 6.926093 10.128078 2.553835 15 C 1.297455 4.929526 6.487760 8.869614 2.547015 16 C 5.509519 4.205704 4.390055 12.886121 2.574283 17 C 5.475844 3.643982 4.509489 12.167818 2.548440 18 C 1.379295 6.027228 7.802878 6.864821 4.411315 19 C 6.842395 5.099849 4.860401 14.184475 3.864204 20 C 6.815354 4.634441 4.967450 13.524025 3.842685 21 C 6.049435 2.199937 1.323639 12.301717 3.533933 22 C 2.314179 6.502382 7.985316 7.766083 4.791725 23 C 7.380689 5.253372 5.111281 14.449859 4.328415 24 C 2.458250 6.739022 8.670084 5.389328 5.516182 25 C 6.440831 1.321879 1.355371 11.803495 4.085026 26 C 3.736042 7.974646 9.821683 4.831790 6.818994 27 C 2.841442 6.462279 8.566799 4.832301 5.547215 28 C 4.873871 8.821478 10.748231 3.509339 7.912318 29 C 4.224032 7.476152 9.610383 3.509752 6.841427 30 C 5.069688 8.600145 10.652766 2.595174 7.922883 31 C 6.470818 9.731193 11.799455 1.160002 9.244386 32 H 3.327966 4.961005 5.978782 10.940196 2.140744 33 H 2.964176 2.720435 4.198901 9.368997 2.164732 34 H 3.991401 3.305040 3.917086 10.998420 2.197746 35 H 2.808520 5.334671 7.110535 9.347440 2.830017 36 H 4.068645 5.512392 6.830434 11.091858 2.771329 37 H 3.274993 6.411619 7.883645 10.194432 3.500353 38 H 3.769545 1.992454 4.082273 9.653246 1.934935 39 H 5.247117 3.539377 4.825710 11.464112 2.713514 40 H 7.577889 5.922808 5.388311 15.027506 4.725740 41 H 7.554829 5.217761 5.568660 13.929968 4.711418 42 H 6.375457 3.227747 2.152861 12.897803 3.925021 43 H 3.356744 7.350509 8.732741 7.730680 5.807873 44 H 7.161968 2.101102 2.150413 12.002102 4.923939 45 H 4.091004 8.431163 10.131665 5.633759 7.126146 46 H 2.472614 5.647181 7.818131 5.649925 4.744637 47 H 5.836507 9.802502 11.669827 3.492125 8.900165 48 H 4.856454 7.560715 9.749155 3.492491 7.154461 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900734 3.870977 2.495322 0.000000 16 C 3.166827 3.088446 1.393901 3.837521 4.492080 17 C 3.567259 3.638334 1.394849 3.628528 4.912771 18 C 3.672807 4.411993 5.890262 4.293292 2.217677 19 C 4.447709 4.387821 2.448947 4.860633 5.831851 20 C 4.744815 4.797874 2.438521 4.689577 6.168733 21 C 4.829812 2.528379 3.456427 6.032845 5.414215 22 C 3.915454 4.551349 6.182102 4.770530 2.436309 23 C 5.075546 5.073216 2.792477 5.193530 6.529444 24 C 4.941083 5.523959 7.021228 5.352802 3.585983 25 C 5.612389 3.475187 4.082777 6.531275 6.171785 26 C 6.160066 6.703448 8.326689 6.588501 4.722494 27 C 5.226076 5.710792 7.009146 5.442414 4.126577 28 C 7.353981 7.817169 9.424486 7.674115 5.972499 29 C 6.587466 6.981215 8.277656 6.710300 5.511266 30 C 7.538428 7.938887 9.403980 7.727846 6.302862 31 C 8.919135 9.262545 10.705727 9.041849 7.719960 32 H 1.093361 2.820313 2.635203 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184322 2.624641 34 H 2.746493 1.088993 2.863168 4.224694 3.072738 35 H 2.167598 4.191683 3.541383 1.090545 2.755715 36 H 2.171107 4.245501 2.704241 1.092562 3.447522 37 H 2.163664 4.706018 4.018007 1.092473 2.726279 38 H 3.224505 2.424309 2.713554 3.780875 3.754878 39 H 3.755012 3.880096 2.130443 3.634387 4.939093 40 H 5.160534 5.068034 3.424299 5.641048 6.474508 41 H 5.625929 5.705831 3.422496 5.392484 7.024424 42 H 4.988056 2.864140 3.752859 6.272091 5.569388 43 H 4.950297 5.421948 7.181672 5.813769 3.495943 44 H 6.467494 4.458297 4.880749 7.254560 7.021121 45 H 6.338518 6.921065 8.607439 6.861614 4.845915 46 H 4.583210 5.063642 6.148115 4.728106 3.726666 47 H 8.289255 8.742863 10.415735 8.629926 6.866032 48 H 7.054673 7.380752 8.513480 7.064925 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383868 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512637 4.146221 6.839449 4.231963 4.779308 22 C 6.655693 7.280755 1.367527 8.011138 8.550965 23 C 2.364904 2.384065 8.635370 1.385964 1.384969 24 C 7.900716 7.769912 1.475711 9.254221 9.142749 25 C 4.684825 4.171915 7.311838 5.296237 4.834803 26 C 9.124264 9.134442 2.510007 10.489529 10.501685 27 C 8.074000 7.529422 2.484058 9.380442 8.907528 28 C 10.313604 10.123243 3.780473 11.671554 11.503342 29 C 9.392818 8.694981 3.763681 10.681035 10.061429 30 C 10.435248 9.928395 4.269682 11.759943 11.305610 31 C 11.782999 11.147781 5.704832 13.092674 12.514528 32 H 2.751525 3.851428 4.310060 3.981733 4.821669 33 H 4.138269 4.472273 3.620160 5.461276 5.724226 34 H 2.923651 4.159913 4.699425 4.202539 5.157460 35 H 4.563973 3.834164 4.110204 5.585835 4.990188 36 H 3.375085 3.006849 5.356552 4.162100 3.855522 37 H 4.556872 4.632067 4.321606 5.525385 5.585760 38 H 3.997450 2.872094 4.913246 5.045403 4.186477 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151577 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413904 4.632939 7.091072 4.060313 5.146393 43 H 7.573001 8.317819 2.212377 8.918189 9.575199 44 H 5.569294 4.710938 8.037664 6.064268 5.265025 45 H 9.262124 9.535483 2.740314 10.628008 10.875577 46 H 7.297114 6.558668 2.673345 8.561387 7.928413 47 H 11.252925 11.158226 4.654763 12.618532 12.536043 48 H 9.718184 8.765723 4.630847 10.952549 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888205 0.000000 23 C 4.793331 8.844424 0.000000 24 C 7.843524 2.537864 9.783526 0.000000 25 C 2.091330 7.716201 5.337600 8.016059 0.000000 26 C 8.969244 3.031491 11.090754 1.400543 9.219360 27 C 7.912499 3.763495 9.721799 1.400290 7.723236 28 C 9.999797 4.411582 12.189338 2.421708 10.038481 29 C 9.060374 4.946473 10.952170 2.422041 8.678601 30 C 10.041785 5.207869 12.127886 2.794155 9.794221 31 C 11.273836 6.619061 13.399591 4.229327 10.874875 32 H 4.832744 4.221059 4.846773 5.693994 5.970470 33 H 3.238886 3.841733 6.110485 4.618081 3.884572 34 H 2.644494 4.519791 5.146225 5.958077 4.136263 35 H 6.343513 4.880734 5.735015 4.918791 6.513614 36 H 6.019810 5.791750 4.337322 6.413447 6.495748 37 H 6.910548 4.656939 5.955570 5.393415 7.551912 38 H 3.704523 5.656319 5.087191 5.589043 3.184283 39 H 4.595366 7.261742 3.369126 7.389945 4.182172 40 H 4.722673 8.516354 2.161401 9.973854 6.027003 41 H 5.583566 9.420759 2.144272 9.812070 5.308368 42 H 1.080324 6.936085 4.875459 8.214244 3.150689 43 H 7.627246 1.079887 9.814690 2.942652 8.520803 44 H 3.135597 8.553204 5.900946 8.606024 1.080414 45 H 9.184857 2.744478 11.344376 2.162215 9.659741 46 H 7.222680 4.025590 8.807573 2.146609 6.914244 47 H 10.899931 5.074694 13.184829 3.404348 11.001033 48 H 9.327765 5.884768 11.093445 3.405004 8.708074 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073725 7.527958 8.391102 33 H 5.758152 4.829184 6.832912 6.067842 6.966368 34 H 7.024226 6.363425 8.231562 7.673560 8.518274 35 H 6.212560 4.762641 7.163975 5.943216 7.049098 36 H 7.669857 6.423353 8.738987 7.662056 8.736741 37 H 6.492385 5.654783 7.606864 6.901403 7.786405 38 H 6.948533 5.178339 7.790316 6.254774 7.490006 39 H 8.782987 6.971430 9.664032 8.044321 9.336827 40 H 11.151143 10.207646 12.381902 11.535499 12.558992 41 H 11.193816 9.449398 12.122708 10.524670 11.819557 42 H 9.271628 8.449210 10.384354 9.654685 10.559026 43 H 2.929381 4.299325 4.257793 5.300010 5.282798 44 H 9.813091 8.162652 10.524937 8.998925 10.153804 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280788 3.311163 0.000000 34 H 9.882599 2.593372 1.778221 0.000000 35 H 8.298442 3.058451 4.284260 4.731337 0.000000 36 H 10.024454 2.492504 4.744048 4.530418 1.775871 37 H 9.105294 2.474289 4.898214 4.856636 1.774414 38 H 8.657062 4.034872 2.572954 3.479160 3.481831 39 H 10.487239 4.307476 4.508502 4.617100 3.520618 40 H 13.918438 4.511655 6.141413 4.677973 6.461229 41 H 12.964912 5.797736 6.571336 6.157232 5.546264 42 H 11.839306 4.756522 3.631933 2.540550 6.742431 43 H 6.622695 5.156363 4.672042 5.294022 5.938838 44 H 11.139298 6.907501 4.774858 5.187931 7.120436 45 H 4.583610 6.828083 6.012632 7.077015 6.644765 46 H 4.597285 5.590127 4.284261 5.828476 3.961205 47 H 2.675854 8.947499 7.747402 9.089532 8.164007 48 H 2.675816 8.060177 6.518657 8.176629 6.188570 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980325 4.815876 0.000000 39 H 3.153438 4.692158 2.393190 0.000000 40 H 4.969709 6.178740 6.022917 4.948357 0.000000 41 H 4.520735 6.287323 4.733354 2.493877 4.298097 42 H 6.245848 7.042942 4.521940 5.253607 4.319414 43 H 6.830310 5.623535 6.644802 8.319556 9.356141 44 H 7.183492 8.308035 3.708108 4.556696 6.825971 45 H 7.949667 6.654977 7.500375 9.294675 11.201852 46 H 5.632035 5.100521 4.219819 5.944612 9.440900 47 H 9.706847 8.492751 8.836554 10.724852 13.291616 48 H 7.932562 7.349184 6.310242 8.009602 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041391 0.000000 43 H 10.463960 7.607167 0.000000 44 H 5.538901 4.166622 9.360791 0.000000 45 H 11.637312 9.365352 2.295175 10.335206 0.000000 46 H 8.426302 7.828648 4.766025 7.323564 4.294959 47 H 13.175709 11.237883 4.714515 11.497755 2.454782 48 H 10.460246 10.015635 6.315939 8.905192 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833804 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981472236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560313139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1629 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000003415 -0.000002305 2 9 0.000000368 -0.000002304 -0.000000293 3 9 -0.000000447 0.000002014 0.000000410 4 8 -0.000000517 0.000001507 0.000000617 5 7 -0.000000074 -0.000000757 0.000003588 6 7 -0.000000203 -0.000000519 -0.000001510 7 7 -0.000000215 0.000000196 0.000004256 8 7 0.000000455 -0.000000806 0.000005719 9 7 -0.000000461 0.000001898 -0.000000529 10 6 0.000000045 0.000000005 0.000000243 11 6 0.000000037 -0.000000422 -0.000001836 12 6 0.000000326 -0.000001256 0.000001515 13 6 -0.000000181 0.000000598 0.000000395 14 6 -0.000000315 0.000001234 -0.000003050 15 6 0.000000172 -0.000001196 -0.000002054 16 6 0.000000470 -0.000000443 -0.000000329 17 6 -0.000000370 0.000002445 0.000000680 18 6 0.000000540 -0.000001331 -0.000001603 19 6 -0.000000200 -0.000000142 -0.000000111 20 6 -0.000000355 0.000002902 0.000000575 21 6 0.000000669 -0.000001742 0.000004038 22 6 0.000000560 -0.000003420 -0.000002308 23 6 -0.000000225 0.000001555 0.000000702 24 6 0.000000075 -0.000000865 -0.000001590 25 6 -0.000000072 0.000000997 0.000005622 26 6 0.000000155 -0.000001732 -0.000002125 27 6 -0.000000145 0.000000859 -0.000000755 28 6 0.000000103 -0.000001070 -0.000001884 29 6 -0.000000302 0.000001591 -0.000000549 30 6 -0.000000159 0.000000596 -0.000000999 31 6 -0.000000061 0.000001441 -0.000000893 32 1 0.000000204 -0.000001444 -0.000002183 33 1 0.000000281 -0.000001451 0.000001678 34 1 0.000000446 -0.000002524 0.000001049 35 1 -0.000000453 0.000002183 -0.000002750 36 1 -0.000000396 0.000001733 -0.000003092 37 1 -0.000000185 0.000000689 -0.000004519 38 1 -0.000000234 0.000001899 0.000001824 39 1 -0.000000547 0.000003397 0.000000766 40 1 0.000000244 -0.000001161 -0.000000149 41 1 -0.000000721 0.000004238 0.000000945 42 1 0.000000590 -0.000002857 0.000003727 43 1 0.000000757 -0.000004422 -0.000002339 44 1 -0.000000165 0.000001672 0.000006639 45 1 0.000000498 -0.000003130 -0.000002592 46 1 -0.000000298 0.000001675 -0.000000487 47 1 0.000000292 -0.000001868 -0.000002154 48 1 -0.000000510 0.000002952 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 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 0.000000541 RMS 0.000000086 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.91D-11 DEPred=-4.65D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.01790508D-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= 2.70540797D-03 Quartic linear search produced a step of -0.28144. Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 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-0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 -0.00000 0.00000 0.00000 -3.13067 D102 0.02399 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 -0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 -0.00000 0.00000 0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 0.00000 0.00000 3.13382 D120 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 -0.00000 0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 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 0.000012 0.000004 NO Predicted change in Energy=-1.707196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700894 2.596250 2 9 0 -3.549672 -1.000743 1.766273 3 9 0 -6.991793 -0.957074 -1.399284 4 8 0 -0.814825 0.236769 -1.265393 5 7 0 -2.119573 2.019194 0.700768 6 7 0 1.555877 -1.052530 0.249819 7 7 0 -1.849174 2.725833 -0.421477 8 7 0 -3.659163 3.572175 0.623343 9 7 0 8.633501 0.989682 -1.670671 10 6 0 -1.514223 -0.222249 -0.134407 11 6 0 -0.878660 -1.580659 0.289016 12 6 0 -1.367553 0.817611 1.004268 13 6 0 -2.998775 -0.433040 -0.467700 14 6 0 -0.819002 -2.561790 -0.886262 15 6 0 0.489606 -1.408124 0.897899 16 6 0 -3.943029 -0.806592 0.487183 17 6 0 -3.470919 -0.247089 -1.766971 18 6 0 2.659173 -0.984100 1.074750 19 6 0 -5.286094 -0.988989 0.207899 20 6 0 -4.810051 -0.419447 -2.100330 21 6 0 -3.204236 2.529793 1.300469 22 6 0 2.417778 -1.300090 2.383188 23 6 0 -5.695330 -0.787497 -1.100850 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799529 3.644631 -0.422033 26 6 0 5.152425 -0.726672 1.207249 27 6 0 3.990773 -0.017011 -0.785927 28 6 0 6.357908 -0.324139 0.655486 29 6 0 5.190847 0.387024 -1.349283 30 6 0 6.380029 0.235816 -0.627371 31 6 0 7.626265 0.652448 -1.204462 32 1 0 -1.530054 -1.997429 1.061950 33 1 0 -0.313455 1.081789 1.108052 34 1 0 -1.735768 0.429447 1.952768 35 1 0 -0.160518 -2.178911 -1.666706 36 1 0 -1.815209 -2.714695 -1.308026 37 1 0 -0.436363 -3.526945 -0.546321 38 1 0 -1.012986 1.183515 -1.365897 39 1 0 -2.758180 0.034118 -2.532322 40 1 0 -5.982966 -1.275843 0.984921 41 1 0 -5.163929 -0.272660 -3.113425 42 1 0 -3.613662 2.120704 2.212674 43 1 0 3.102711 -1.306897 3.218040 44 1 0 -2.867068 4.390571 -1.200688 45 1 0 5.152889 -1.174246 2.194815 46 1 0 3.064528 0.097284 -1.336280 47 1 0 7.280874 -0.447181 1.210433 48 1 0 5.210538 0.819901 -2.342977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599735 4.266360 6.292704 0.000000 5 N 5.073789 3.507208 6.083332 2.957229 0.000000 6 N 2.560109 5.326250 8.705820 3.094897 4.811214 7 N 5.960540 4.643847 6.400503 2.824450 1.353472 8 N 7.159367 4.714855 5.975914 4.773104 2.188169 9 N 9.347972 12.814215 15.748439 9.486938 11.059486 10 C 3.851022 2.891659 5.669537 1.406764 2.467394 11 C 2.834447 3.106911 6.372567 2.392343 3.829928 12 C 3.663081 2.940869 6.368567 2.407125 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855130 14 C 3.920839 4.114531 6.398566 2.824126 5.019519 15 C 1.745011 4.151602 7.839121 3.014472 4.311981 16 C 5.234334 1.352219 3.588365 3.734406 3.369819 17 C 6.251445 3.613587 3.610516 2.746003 3.612743 18 C 2.534319 6.247258 9.963067 4.362963 5.656505 19 C 6.542722 2.333202 2.343813 4.864702 4.395333 20 C 7.400212 4.108172 2.353828 4.133953 4.586044 21 C 5.943043 3.577846 5.813131 4.189379 1.340465 22 C 1.715535 6.006718 10.147156 5.111145 5.868197 23 C 7.497854 3.587439 1.341132 4.989542 4.889723 24 C 3.981576 7.622253 11.115916 5.148986 6.607326 25 C 7.097817 5.189498 6.301252 4.032845 2.089274 26 C 4.705541 8.724340 12.422927 6.530715 7.789624 27 C 4.968966 8.021207 11.039776 4.836120 6.610046 28 C 6.079533 9.992586 13.521730 7.446643 8.795507 29 C 6.287214 9.382391 12.256663 6.008136 7.765882 30 C 6.759385 10.288711 13.447098 7.223088 8.785649 31 C 8.190408 11.681604 14.707689 8.451538 10.023934 32 H 2.775223 2.359727 6.080346 3.304500 4.075690 33 H 3.334312 3.904266 7.419157 2.568789 2.075252 34 H 3.346367 2.317428 6.386274 3.352883 2.059637 35 H 4.388039 4.965862 6.944833 2.534695 5.202588 36 H 4.787515 3.923941 5.467593 3.116685 5.151466 37 H 3.827481 4.628443 7.092632 3.850433 5.928582 38 H 5.212860 4.584348 6.350540 0.972470 2.488774 39 H 6.458632 4.491694 4.493296 2.328692 3.847235 40 H 6.949121 2.570430 2.608405 5.836231 5.085649 41 H 8.353040 5.191087 2.597650 4.752836 5.391547 42 H 5.823252 3.153855 5.825009 4.845581 2.128019 43 H 2.452409 6.815831 11.105902 6.150704 6.683695 44 H 8.043809 6.191533 6.756486 4.633569 3.130130 45 H 4.439174 8.714834 12.667202 7.041137 8.082013 46 H 4.898317 7.387770 10.111638 3.882507 5.892216 47 H 6.780116 10.858919 14.518251 8.493400 9.731966 48 H 7.108274 9.845911 12.367096 6.148677 8.027030 6 7 8 9 10 6 N 0.000000 7 N 5.130404 0.000000 8 N 6.980262 2.254773 0.000000 9 N 7.612601 10.698654 12.768765 0.000000 10 C 3.203516 2.980904 4.424094 10.334660 0.000000 11 C 2.491471 4.471305 5.864697 10.046305 1.558366 12 C 3.551487 2.430230 3.603360 10.354033 1.549000 13 C 4.652253 3.361874 4.203360 11.780541 1.536038 14 C 3.034567 5.407054 6.926107 10.128084 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509519 4.205701 4.390071 12.886119 2.574282 17 C 5.475843 3.643991 4.509525 12.167821 2.548439 18 C 1.379295 6.027229 7.802870 6.864821 4.411316 19 C 6.842395 5.099847 4.860424 14.184475 3.864204 20 C 6.815352 4.634450 4.967493 13.524028 3.842684 21 C 6.049428 2.199936 1.323639 12.301693 3.533942 22 C 2.314179 6.502391 7.985314 7.766083 4.791729 23 C 7.380688 5.253375 5.111317 14.449861 4.328415 24 C 2.458250 6.739020 8.670070 5.389328 5.516182 25 C 6.440828 1.321879 1.355371 11.803476 4.085033 26 C 3.736042 7.974643 9.821665 4.831790 6.818994 27 C 2.841441 6.462275 8.566786 4.832301 5.547214 28 C 4.873871 8.821473 10.748210 3.509339 7.912317 29 C 4.224032 7.476145 9.610365 3.509752 6.841425 30 C 5.069689 8.600138 10.652744 2.595174 7.922882 31 C 6.470819 9.731184 11.799430 1.160001 9.244384 32 H 3.327966 4.961008 5.978794 10.940197 2.140744 33 H 2.964167 2.720436 4.198896 9.368982 2.164732 34 H 3.991393 3.305040 3.917086 10.998405 2.197746 35 H 2.808525 5.334667 7.110544 9.347448 2.830015 36 H 4.068648 5.512393 6.830454 11.091865 2.771329 37 H 3.274994 6.411618 7.883658 10.194436 3.500353 38 H 3.769548 1.992457 4.082282 9.653247 1.934936 39 H 5.247114 3.539391 4.825748 11.464116 2.713513 40 H 7.577889 5.922803 5.388328 15.027505 4.725740 41 H 7.554827 5.217773 5.568709 13.929973 4.711417 42 H 6.375448 3.227746 2.152861 12.897774 3.925029 43 H 3.356744 7.350521 8.732739 7.730680 5.807877 44 H 7.161967 2.101102 2.150413 12.002084 4.923947 45 H 4.091005 8.431162 10.131649 5.633759 7.126146 46 H 2.472613 5.647177 7.818121 5.649925 4.744636 47 H 5.836507 9.802496 11.669803 3.492125 8.900164 48 H 4.856453 7.560706 9.749137 3.492491 7.154458 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837528 4.492080 17 C 3.567254 3.638338 1.394849 3.628519 4.912768 18 C 3.672808 4.411989 5.890263 4.293294 2.217677 19 C 4.447711 4.387822 2.448947 4.860638 5.831851 20 C 4.744810 4.797878 2.438521 4.689569 6.168729 21 C 4.829819 2.528380 3.456445 6.032856 5.414214 22 C 3.915454 4.551353 6.182103 4.770528 2.436309 23 C 5.075544 5.073219 2.792477 5.193529 6.529442 24 C 4.941083 5.523952 7.021228 5.352804 3.585983 25 C 5.612395 3.475188 4.082791 6.531283 6.171787 26 C 6.160067 6.703441 8.326688 6.588504 4.722494 27 C 5.226076 5.710783 7.009146 5.442417 4.126577 28 C 7.353982 7.817160 9.424485 7.674119 5.972500 29 C 6.587466 6.981204 8.277657 6.710304 5.511265 30 C 7.538429 7.938876 9.403980 7.727851 6.302862 31 C 8.919136 9.262533 10.705727 9.041854 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184320 2.624640 34 H 2.746494 1.088993 2.863169 4.224695 3.072735 35 H 2.167598 4.191680 3.541382 1.090545 2.755716 36 H 2.171107 4.245503 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726278 38 H 3.224505 2.424311 2.713552 3.780871 3.754883 39 H 3.755004 3.880100 2.130443 3.634373 4.939089 40 H 5.160537 5.068034 3.424298 5.641056 6.474509 41 H 5.625922 5.705836 3.422496 5.392473 7.024419 42 H 4.988064 2.864140 3.752879 6.272103 5.569386 43 H 4.950297 5.421953 7.181674 5.813767 3.495943 44 H 6.467501 4.458298 4.880763 7.254568 7.021125 45 H 6.338519 6.921059 8.607439 6.861618 4.845916 46 H 4.583210 5.063633 6.148116 4.728108 3.726666 47 H 8.289257 8.742853 10.415734 8.629930 6.866033 48 H 7.054673 7.380741 8.513481 7.064928 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512650 4.146249 6.839441 4.231982 4.779340 22 C 6.655693 7.280755 1.367527 8.011138 8.550964 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769913 1.475711 9.254221 9.142749 25 C 4.684832 4.171942 7.311836 5.296249 4.834833 26 C 9.124263 9.134442 2.510006 10.489528 10.501685 27 C 8.073999 7.529424 2.484058 9.380442 8.907530 28 C 10.313602 10.123244 3.780473 11.671553 11.503343 29 C 9.392817 8.694984 3.763681 10.681036 10.061432 30 C 10.435247 9.928397 4.269682 11.759943 11.305612 31 C 11.782998 11.147783 5.704832 13.092674 12.514531 32 H 2.751527 3.851421 4.310060 3.981733 4.821662 33 H 4.138269 4.472276 3.620155 5.461277 5.724229 34 H 2.923651 4.159917 4.699418 4.202541 5.157464 35 H 4.563977 3.834155 4.110208 5.585838 4.990180 36 H 3.375094 3.006840 5.356554 4.162107 3.855514 37 H 4.556880 4.632059 4.321605 5.525392 5.585752 38 H 3.997447 2.872093 4.913254 5.045400 4.186475 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413922 4.632968 7.091060 4.060338 5.146428 43 H 7.573001 8.317820 2.212377 8.918188 9.575198 44 H 5.569301 4.710966 8.037664 6.064279 5.265056 45 H 9.262122 9.535483 2.740314 10.628007 10.875576 46 H 7.297114 6.558670 2.673345 8.561389 7.928416 47 H 11.252923 11.158226 4.654763 12.618531 12.536043 48 H 9.718183 8.765725 4.630847 10.952550 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888202 0.000000 23 C 4.793359 8.844422 0.000000 24 C 7.843510 2.537864 9.783526 0.000000 25 C 2.091330 7.716206 5.337622 8.016051 0.000000 26 C 8.969227 3.031490 11.090753 1.400543 9.219350 27 C 7.912484 3.763495 9.721801 1.400290 7.723227 28 C 9.999776 4.411582 12.189338 2.421708 10.038468 29 C 9.060356 4.946474 10.952172 2.422041 8.678589 30 C 10.041764 5.207870 12.127888 2.794155 9.794206 31 C 11.273813 6.619061 13.399592 4.229327 10.874858 32 H 4.832754 4.221058 4.846769 5.693994 5.970478 33 H 3.238881 3.841739 6.110488 4.618072 3.884570 34 H 2.644493 4.519790 5.146229 5.958067 4.136263 35 H 6.343519 4.880736 5.735013 4.918797 6.513619 36 H 6.019825 5.791749 4.337321 6.413450 6.495760 37 H 6.910559 4.656934 5.955570 5.393416 7.551920 38 H 3.704530 5.656331 5.087188 5.589048 3.184291 39 H 4.595394 7.261742 3.369127 7.389946 4.182204 40 H 4.722687 8.516352 2.161401 9.973853 6.027010 41 H 5.583602 9.420757 2.144272 9.812070 5.308404 42 H 1.080324 6.936078 4.875491 8.214226 3.150689 43 H 7.627244 1.079887 9.814689 2.942652 8.520810 44 H 3.135597 8.553210 5.900968 8.606019 1.080414 45 H 9.184841 2.744477 11.344375 2.162215 9.659732 46 H 7.222669 4.025592 8.807576 2.146609 6.914238 47 H 10.899909 5.074693 13.184829 3.404348 11.001018 48 H 9.327746 5.884769 11.093447 3.405004 8.708060 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527959 8.391102 33 H 5.758143 4.829171 6.832901 6.067828 6.966354 34 H 7.024215 6.363414 8.231550 7.673547 8.518261 35 H 6.212566 4.762646 7.163982 5.943222 7.049105 36 H 7.669861 6.423356 8.738992 7.662061 8.736746 37 H 6.492387 5.654784 7.606867 6.901405 7.786408 38 H 6.948538 5.178342 7.790320 6.254776 7.490009 39 H 8.782987 6.971433 9.664033 8.044324 9.336830 40 H 11.151141 10.207645 12.381900 11.535499 12.558991 41 H 11.193816 9.449401 12.122709 10.524674 11.819560 42 H 9.271607 8.449192 10.384329 9.654664 10.559001 43 H 2.929380 4.299327 4.257793 5.300011 5.282798 44 H 9.813083 8.162645 10.524925 8.998914 10.153792 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280773 3.311166 0.000000 34 H 9.882585 2.593377 1.778220 0.000000 35 H 8.298449 3.058451 4.284255 4.731335 0.000000 36 H 10.024461 2.492503 4.744048 4.530422 1.775871 37 H 9.105298 2.474290 4.898213 4.856638 1.774414 38 H 8.657064 4.034873 2.572959 3.479162 3.481824 39 H 10.487242 4.307467 4.508506 4.617104 3.520602 40 H 13.918437 4.511657 6.141412 4.677974 6.461235 41 H 12.964916 5.797727 6.571340 6.157237 5.546252 42 H 11.839279 4.756534 3.631927 2.540549 6.742439 43 H 6.622695 5.156362 4.672051 5.294023 5.938839 44 H 11.139282 6.907509 4.774857 5.187931 7.120441 45 H 4.583610 6.828084 6.012625 7.077006 6.644772 46 H 4.597284 5.590127 4.284248 5.828466 3.961208 47 H 2.675854 8.947500 7.747391 9.089519 8.164015 48 H 2.675816 8.060177 6.518641 8.176615 6.188576 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815872 0.000000 39 H 3.153422 4.692143 2.393191 0.000000 40 H 4.969719 6.178751 6.022913 4.948357 0.000000 41 H 4.520722 6.287310 4.733353 2.493877 4.298097 42 H 6.245867 7.042955 4.521947 5.253634 4.319434 43 H 6.830308 5.623528 6.644817 8.319557 9.356138 44 H 7.183505 8.308043 3.708116 4.556730 6.825976 45 H 7.949671 6.654980 7.500382 9.294675 11.201850 46 H 5.632039 5.100521 4.219822 5.944615 9.440901 47 H 9.706852 8.492754 8.836558 10.724853 13.291614 48 H 7.932567 7.349186 6.310242 8.009606 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041428 0.000000 43 H 10.463959 7.607159 0.000000 44 H 5.538941 4.166622 9.360799 0.000000 45 H 11.637311 9.365331 2.295172 10.335199 0.000000 46 H 8.426305 7.828635 4.766027 7.323560 4.294959 47 H 13.175710 11.237857 4.714514 11.497742 2.454781 48 H 10.460251 10.015615 6.315941 8.905180 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973596885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8552438394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.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. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1654 1501. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2048 93. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003502 -0.000002336 2 9 0.000000409 -0.000002302 -0.000000417 3 9 -0.000000355 0.000002039 0.000000482 4 8 -0.000000234 0.000001824 0.000000682 5 7 0.000000128 -0.000000947 0.000003082 6 7 0.000000036 -0.000000473 -0.000001608 7 7 0.000000226 0.000000757 0.000004212 8 7 0.000000129 -0.000000896 0.000005690 9 7 -0.000000484 0.000001889 -0.000000535 10 6 -0.000000085 0.000000177 0.000000177 11 6 0.000000047 -0.000000343 -0.000001750 12 6 0.000000306 -0.000001332 0.000001474 13 6 -0.000000145 0.000000732 0.000000187 14 6 -0.000000260 0.000001135 -0.000003130 15 6 0.000000265 -0.000001258 -0.000001857 16 6 0.000000088 -0.000000556 0.000000039 17 6 -0.000000398 0.000002449 0.000000630 18 6 0.000000137 -0.000001573 -0.000001888 19 6 0.000000047 -0.000000191 0.000000042 20 6 -0.000000525 0.000002914 0.000000705 21 6 0.000000381 -0.000001661 0.000004392 22 6 0.000000523 -0.000003200 -0.000002106 23 6 -0.000000250 0.000001579 0.000000351 24 6 0.000000150 -0.000000805 -0.000001559 25 6 0.000000075 0.000000441 0.000005594 26 6 0.000000285 -0.000001792 -0.000002071 27 6 -0.000000207 0.000000939 -0.000000835 28 6 0.000000090 -0.000001152 -0.000001648 29 6 -0.000000410 0.000001595 -0.000000615 30 6 -0.000000254 0.000000580 -0.000001024 31 6 0.000000127 0.000001473 -0.000000948 32 1 0.000000204 -0.000001400 -0.000002174 33 1 0.000000289 -0.000001499 0.000001632 34 1 0.000000457 -0.000002612 0.000001080 35 1 -0.000000456 0.000002179 -0.000002720 36 1 -0.000000372 0.000001752 -0.000003066 37 1 -0.000000220 0.000000703 -0.000004468 38 1 -0.000000243 0.000001809 0.000001952 39 1 -0.000000620 0.000003425 0.000000824 40 1 0.000000204 -0.000001198 -0.000000187 41 1 -0.000000738 0.000004282 0.000000968 42 1 0.000000532 -0.000002883 0.000003783 43 1 0.000000719 -0.000004380 -0.000002337 44 1 -0.000000149 0.000001644 0.000006619 45 1 0.000000489 -0.000003091 -0.000002645 46 1 -0.000000293 0.000001646 -0.000000463 47 1 0.000000307 -0.000001848 -0.000002180 48 1 -0.000000496 0.000002933 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000086 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.77D-11 DEPred=-1.71D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.38824102D-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= 2.70540823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91082 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00001 0.00001 -2.84333 D6 -0.75758 0.00000 0.00000 0.00001 0.00001 -0.75757 D7 1.35557 -0.00000 0.00000 0.00001 0.00001 1.35557 D8 3.03746 -0.00000 0.00000 -0.00002 -0.00002 3.03744 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 -0.00000 0.00000 -0.00001 -0.00001 -1.02790 D11 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-3.13067 D102 0.02399 -0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 -0.00000 0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.608556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763389 -1.700833 2.596269 2 9 0 -3.549673 -1.000797 1.766258 3 9 0 -6.991779 -0.957080 -1.399314 4 8 0 -0.814815 0.236797 -1.265365 5 7 0 -2.119603 2.019194 0.700789 6 7 0 1.555886 -1.052522 0.249825 7 7 0 -1.849186 2.725847 -0.421443 8 7 0 -3.659232 3.572135 0.623323 9 7 0 8.633523 0.989602 -1.670712 10 6 0 -1.514223 -0.222236 -0.134390 11 6 0 -0.878652 -1.580643 0.289031 12 6 0 -1.367576 0.817617 1.004294 13 6 0 -2.998770 -0.433035 -0.467699 14 6 0 -0.818989 -2.561773 -0.886249 15 6 0 0.489614 -1.408100 0.897912 16 6 0 -3.943026 -0.806620 0.487171 17 6 0 -3.470909 -0.247054 -1.766967 18 6 0 2.659181 -0.984077 1.074755 19 6 0 -5.286088 -0.989022 0.207875 20 6 0 -4.810039 -0.419414 -2.100337 21 6 0 -3.204299 2.529761 1.300457 22 6 0 2.417785 -1.300035 2.383200 23 6 0 -5.695319 -0.787499 -1.100871 24 6 0 3.954263 -0.573950 0.498317 25 6 0 -2.799566 3.644619 -0.422025 26 6 0 5.152437 -0.726678 1.207242 27 6 0 3.990784 -0.017017 -0.785935 28 6 0 6.357923 -0.324166 0.655469 29 6 0 5.190861 0.386997 -1.349300 30 6 0 6.380045 0.235778 -0.627392 31 6 0 7.626285 0.652387 -1.204494 32 1 0 -1.530042 -1.997417 1.061964 33 1 0 -0.313482 1.081805 1.108094 34 1 0 -1.735800 0.429444 1.952786 35 1 0 -0.160506 -2.178891 -1.666692 36 1 0 -1.815195 -2.714682 -1.308013 37 1 0 -0.436346 -3.526926 -0.546308 38 1 0 -1.012977 1.183544 -1.365859 39 1 0 -2.758171 0.034179 -2.532308 40 1 0 -5.982961 -1.275902 0.984886 41 1 0 -5.163914 -0.272603 -3.113430 42 1 0 -3.613743 2.120657 2.212647 43 1 0 3.102717 -1.306824 3.218053 44 1 0 -2.867098 4.390562 -1.200678 45 1 0 5.152900 -1.174245 2.194810 46 1 0 3.064539 0.097285 -1.336285 47 1 0 7.280890 -0.447216 1.210412 48 1 0 5.210554 0.819865 -2.342998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755597 4.676628 0.000000 4 O 4.599712 4.266359 6.292708 0.000000 5 N 5.073765 3.507231 6.083317 2.957224 0.000000 6 N 2.560109 5.326254 8.705822 3.094893 4.811240 7 N 5.960506 4.643874 6.400503 2.824446 1.353472 8 N 7.159350 4.714871 5.975844 4.773084 2.188169 9 N 9.347972 12.814239 15.748438 9.486944 11.059557 10 C 3.851008 2.891656 5.669537 1.406764 2.467391 11 C 2.834447 3.106892 6.372571 2.392343 3.829926 12 C 3.663057 2.940879 6.368559 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419630 2.855123 14 C 3.920850 4.114495 6.398563 2.824135 5.019516 15 C 1.745011 4.151597 7.839126 3.014462 4.311985 16 C 5.234334 1.352218 3.588364 3.734408 3.369826 17 C 6.251447 3.613587 3.610516 2.746007 3.612718 18 C 2.534318 6.247265 9.963071 4.362951 5.656524 19 C 6.542727 2.333202 2.343813 4.864704 4.395334 20 C 7.400218 4.108172 2.353828 4.133958 4.586018 21 C 5.943030 3.577861 5.813074 4.189363 1.340465 22 C 1.715535 6.006722 10.147163 5.111123 5.868192 23 C 7.497862 3.587439 1.341132 4.989546 4.889709 24 C 3.981576 7.622265 11.115918 5.148979 6.607363 25 C 7.097789 5.189521 6.301220 4.032829 2.089274 26 C 4.705541 8.724354 12.422930 6.530709 7.789664 27 C 4.968966 8.021222 11.039776 4.836120 6.610094 28 C 6.079533 9.992604 13.521733 7.446640 8.795558 29 C 6.287214 9.382410 12.256662 6.008140 7.765939 30 C 6.759385 10.288731 13.447098 7.223089 8.785707 31 C 8.190408 11.681627 14.707689 8.451543 10.024000 32 H 2.775226 2.359701 6.080359 3.304500 4.075684 33 H 3.334275 3.904272 7.419151 2.568789 2.075252 34 H 3.346356 2.317438 6.386262 3.352882 2.059638 35 H 4.388047 4.965833 6.944825 2.534705 5.202590 36 H 4.787526 3.923896 5.467588 3.116698 5.151460 37 H 3.827502 4.628401 7.092632 3.850440 5.928580 38 H 5.212826 4.584357 6.350548 0.972470 2.488768 39 H 6.458634 4.491694 4.493296 2.328697 3.847203 40 H 6.949127 2.570431 2.608404 5.836234 5.085657 41 H 8.353049 5.191087 2.597651 4.752841 5.391515 42 H 5.823250 3.153862 5.824934 4.845565 2.128019 43 H 2.452409 6.815838 11.105910 6.150679 6.683684 44 H 8.043777 6.191556 6.756458 4.633554 3.130130 45 H 4.439174 8.714844 12.667206 7.041127 8.082045 46 H 4.898316 7.387784 10.111636 3.882509 5.892260 47 H 6.780116 10.858937 14.518255 8.493396 9.732018 48 H 7.108273 9.845931 12.367093 6.148685 8.027093 6 7 8 9 10 6 N 0.000000 7 N 5.130418 0.000000 8 N 6.980287 2.254774 0.000000 9 N 7.612600 10.698711 12.768865 0.000000 10 C 3.203524 2.980904 4.424075 10.334679 0.000000 11 C 2.491470 4.471304 5.864682 10.046304 1.558366 12 C 3.551517 2.430229 3.603359 10.354092 1.549000 13 C 4.652257 3.361878 4.203323 11.780552 1.536038 14 C 3.034557 5.407058 6.926082 10.128062 2.553835 15 C 1.297455 4.929523 6.487762 8.869614 2.547014 16 C 5.509522 4.205718 4.390053 12.886135 2.574282 17 C 5.475847 3.643976 4.509451 12.167821 2.548440 18 C 1.379295 6.027232 7.802897 6.864821 4.411319 19 C 6.842397 5.099861 4.860392 14.184485 3.864204 20 C 6.815356 4.634436 4.967408 13.524025 3.842685 21 C 6.049458 2.199937 1.323639 12.301788 3.533926 22 C 2.314179 6.502369 7.985321 7.766084 4.791722 23 C 7.380691 5.253376 5.111252 14.449863 4.328415 24 C 2.458250 6.739039 8.670119 5.389328 5.516191 25 C 6.440844 1.321879 1.355371 11.803553 4.085022 26 C 3.736041 7.974664 9.821724 4.831790 6.819002 27 C 2.841443 6.462307 8.566841 4.832301 5.547227 28 C 4.873870 8.821505 10.748283 3.509340 7.912329 29 C 4.224033 7.476189 9.610437 3.509752 6.841442 30 C 5.069688 8.600181 10.652824 2.595174 7.922897 31 C 6.470819 9.731236 11.799522 1.160001 9.244402 32 H 3.327965 4.961005 5.978776 10.940195 2.140743 33 H 2.964205 2.720431 4.198904 9.369054 2.164732 34 H 3.991428 3.305040 3.917087 10.998472 2.197746 35 H 2.808513 5.334673 7.110524 9.347423 2.830017 36 H 4.068639 5.512397 6.830417 11.091843 2.771329 37 H 3.274980 6.411621 7.883635 10.194402 3.500353 38 H 3.769546 1.992452 4.082264 9.653264 1.934936 39 H 5.247120 3.539361 4.825665 11.464112 2.713515 40 H 7.577891 5.922825 5.388312 15.027519 4.725739 41 H 7.554831 5.217750 5.568608 13.929963 4.711418 42 H 6.375485 3.227747 2.152861 12.897880 3.925012 43 H 3.356744 7.350490 8.732744 7.730680 5.807868 44 H 7.161977 2.101102 2.150413 12.002156 4.923936 45 H 4.091002 8.431175 10.131701 5.633759 7.126151 46 H 2.472617 5.647209 7.818167 5.649925 4.744650 47 H 5.836505 9.802529 11.669882 3.492126 8.900176 48 H 4.856455 7.560758 9.749213 3.492492 7.154477 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526766 2.528180 0.000000 14 C 1.532141 3.910930 3.075411 0.000000 15 C 1.507534 2.900739 3.870978 2.495322 0.000000 16 C 3.166822 3.088447 1.393901 3.837506 4.492080 17 C 3.567266 3.638327 1.394849 3.628536 4.912774 18 C 3.672807 4.412011 5.890265 4.293288 2.217677 19 C 4.447707 4.387820 2.448947 4.860620 5.831853 20 C 4.744821 4.797867 2.438521 4.689583 6.168736 21 C 4.829807 2.528379 3.456411 6.032835 5.414220 22 C 3.915454 4.551350 6.182102 4.770533 2.436309 23 C 5.075548 5.073212 2.792477 5.193526 6.529447 24 C 4.941082 5.523988 7.021233 5.352793 3.585983 25 C 5.612385 3.475186 4.082773 6.531270 6.171783 26 C 6.160065 6.703477 8.326694 6.588490 4.722493 27 C 5.226077 5.710828 7.009153 5.442404 4.126578 28 C 7.353980 7.817204 9.424493 7.674102 5.972499 29 C 6.587467 6.981256 8.277665 6.710287 5.511266 30 C 7.538428 7.938927 9.403988 7.727832 6.302862 31 C 8.919135 9.262589 10.705737 9.041833 7.719960 32 H 1.093360 2.820309 2.635208 2.149332 2.110265 33 H 2.842342 1.091642 3.462461 4.184327 2.624645 34 H 2.746495 1.088993 2.863165 4.224694 3.072750 35 H 2.167598 4.191687 3.541375 1.090545 2.755715 36 H 2.171107 4.245500 2.704236 1.092562 3.447522 37 H 2.163665 4.706019 4.018004 1.092473 2.726279 38 H 3.224504 2.424307 2.713558 3.780880 3.754870 39 H 3.755022 3.880088 2.130443 3.634406 4.939097 40 H 5.160529 5.068036 3.424299 5.641030 6.474509 41 H 5.625938 5.705823 3.422496 5.392496 7.024428 42 H 4.988051 2.864140 3.752838 6.272078 5.569398 43 H 4.950297 5.421946 7.181672 5.813773 3.495943 44 H 6.467491 4.458296 4.880747 7.254556 7.021116 45 H 6.338515 6.921087 8.607443 6.861604 4.845913 46 H 4.583213 5.063677 6.148122 4.728098 3.726668 47 H 8.289253 8.742897 10.415742 8.629912 6.866031 48 H 7.054675 7.380796 8.513490 7.064912 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630678 6.796808 0.000000 19 C 1.383868 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512632 4.146188 6.839474 4.231951 4.779271 22 C 6.655697 7.280754 1.367527 8.011144 8.550967 23 C 2.364904 2.384065 8.635373 1.385964 1.384969 24 C 7.900724 7.769914 1.475711 9.254227 9.142749 25 C 4.684833 4.171892 7.311846 5.296243 4.834780 26 C 9.124272 9.134444 2.510006 10.489535 10.501686 27 C 8.074009 7.529423 2.484057 9.380448 8.907528 28 C 10.313614 10.123245 3.780473 11.671562 11.503343 29 C 9.392829 8.694983 3.763681 10.681043 10.061429 30 C 10.435260 9.928397 4.269682 11.759952 11.305610 31 C 11.783012 11.147784 5.704832 13.092684 12.514529 32 H 2.751523 3.851440 4.310059 3.981734 4.821682 33 H 4.138270 4.472269 3.620180 5.461275 5.724221 34 H 2.923650 4.159906 4.699451 4.202536 5.157452 35 H 4.563957 3.834165 4.110200 5.585819 4.990186 36 H 3.375064 3.006862 5.356549 4.162081 3.855531 37 H 4.556858 4.632078 4.321599 5.525373 5.585770 38 H 3.997456 2.872095 4.913239 5.045410 4.186480 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151577 3.865440 8.647535 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413890 4.632902 7.091104 4.060290 5.146349 43 H 7.573005 8.317818 2.212377 8.918195 9.575200 44 H 5.569304 4.710918 8.037668 6.064277 5.265005 45 H 9.262130 9.535484 2.740314 10.628014 10.875578 46 H 7.297123 6.558669 2.673345 8.561394 7.928413 47 H 11.252935 11.158228 4.654763 12.618541 12.536044 48 H 9.718196 8.765725 4.630847 10.952557 10.099850 21 22 23 24 25 21 C 0.000000 22 C 6.888215 0.000000 23 C 4.793304 8.844428 0.000000 24 C 7.843562 2.537864 9.783529 0.000000 25 C 2.091330 7.716194 5.337592 8.016082 0.000000 26 C 8.969288 3.031491 11.090757 1.400543 9.219387 27 C 7.912543 3.763494 9.721802 1.400290 7.723268 28 C 9.999850 4.411583 12.189342 2.421708 10.038518 29 C 9.060429 4.946473 10.952172 2.422041 8.678644 30 C 10.041844 5.207869 12.127890 2.794155 9.794265 31 C 11.273902 6.619062 13.399595 4.229327 10.874928 32 H 4.832738 4.221059 4.846781 5.693993 5.970468 33 H 3.238890 3.841728 6.110482 4.618116 3.884571 34 H 2.644495 4.519803 5.146218 5.958112 4.136263 35 H 6.343504 4.880738 5.735005 4.918783 6.513609 36 H 6.019793 5.791753 4.337316 6.413439 6.495743 37 H 6.910540 4.656944 5.955569 5.393399 7.551908 38 H 3.704516 5.656300 5.087196 5.589043 3.184276 39 H 4.595329 7.261740 3.369126 7.389944 4.182138 40 H 4.722670 8.516361 2.161401 9.973862 6.027017 41 H 5.583523 9.420760 2.144272 9.812068 5.308336 42 H 1.080324 6.936106 4.875421 8.214290 3.150689 43 H 7.627254 1.079887 9.814695 2.942652 8.520792 44 H 3.135597 8.553191 5.900942 8.606041 1.080414 45 H 9.184896 2.744480 11.344379 2.162215 9.659762 46 H 7.222720 4.025589 8.807575 2.146609 6.914273 47 H 10.899986 5.074695 13.184833 3.404349 11.001071 48 H 9.327822 5.884767 11.093447 3.405004 8.708122 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803779 6.149491 8.073723 7.527959 8.391101 33 H 5.758186 4.829230 6.832954 6.067894 6.966418 34 H 7.024262 6.363465 8.231604 7.673605 8.518320 35 H 6.212550 4.762630 7.163962 5.943202 7.049084 36 H 7.669847 6.423345 8.738975 7.662045 8.736728 37 H 6.492366 5.654765 7.606841 6.901380 7.786380 38 H 6.948533 5.178347 7.790322 6.254787 7.490018 39 H 8.782986 6.971430 9.664031 8.044321 9.336827 40 H 11.151151 10.207654 12.381912 11.535509 12.559003 41 H 11.193815 9.449395 12.122706 10.524666 11.819553 42 H 9.271681 8.449260 10.384416 9.654745 10.559091 43 H 2.929383 4.299324 4.257795 5.300008 5.282798 44 H 9.813112 8.162679 10.524969 8.998963 10.153844 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280842 3.311156 0.000000 34 H 9.882649 2.593367 1.778221 0.000000 35 H 8.298426 3.058451 4.284270 4.731340 0.000000 36 H 10.024440 2.492504 4.744052 4.530413 1.775871 37 H 9.105267 2.474290 4.898218 4.856636 1.774414 38 H 8.657078 4.034872 2.572952 3.479158 3.481835 39 H 10.487239 4.307491 4.508497 4.617093 3.520630 40 H 13.918450 4.511653 6.141413 4.677971 6.461210 41 H 12.964908 5.797752 6.571330 6.157222 5.546267 42 H 11.839379 4.756513 3.631939 2.540552 6.742420 43 H 6.622695 5.156364 4.672032 5.294031 5.938843 44 H 11.139347 6.907499 4.774857 5.187931 7.120430 45 H 4.583611 6.828079 6.012657 7.077046 6.644757 46 H 4.597285 5.590130 4.284307 5.828514 3.961195 47 H 2.675854 8.947496 7.747442 9.089574 8.163994 48 H 2.675816 8.060179 6.518713 8.176675 6.188555 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980335 4.815879 0.000000 39 H 3.153465 4.692179 2.393187 0.000000 40 H 4.969683 6.178722 6.022925 4.948357 0.000000 41 H 4.520752 6.287339 4.733355 2.493877 4.298097 42 H 6.245825 7.042932 4.521932 5.253569 4.319399 43 H 6.830314 5.623542 6.644780 8.319551 9.356149 44 H 7.183489 8.308031 3.708102 4.556662 6.825988 45 H 7.949658 6.654961 7.500371 9.294675 11.201859 46 H 5.632030 5.100507 4.219830 5.944611 9.440908 47 H 9.706834 8.492727 8.836559 10.724851 13.291627 48 H 7.932551 7.349161 6.310261 8.009601 11.864309 41 42 43 44 45 41 H 0.000000 42 H 6.041342 0.000000 43 H 10.463960 7.607188 0.000000 44 H 5.538871 4.166622 9.360774 0.000000 45 H 11.637312 9.365401 2.295180 10.335221 0.000000 46 H 8.426298 7.828691 4.766022 7.323588 4.294959 47 H 13.175707 11.237949 4.714518 11.497788 2.454782 48 H 10.460241 10.015697 6.315937 8.905237 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833814 0.0627137 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8979245760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8558086366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000003478 -0.000002238 2 9 0.000000367 -0.000002300 -0.000000226 3 9 -0.000000402 0.000002017 0.000000423 4 8 -0.000000473 0.000001457 0.000000583 5 7 0.000000034 -0.000000815 0.000003508 6 7 -0.000000228 -0.000000554 -0.000001563 7 7 -0.000000340 0.000000307 0.000004189 8 7 0.000000567 -0.000000659 0.000005739 9 7 -0.000000391 0.000001933 -0.000000548 10 6 0.000000153 0.000000079 0.000000166 11 6 0.000000051 -0.000000507 -0.000001884 12 6 0.000000367 -0.000001299 0.000001589 13 6 -0.000000112 0.000000612 0.000000435 14 6 -0.000000320 0.000001273 -0.000003021 15 6 0.000000204 -0.000001039 -0.000002093 16 6 0.000000350 -0.000000478 -0.000000306 17 6 -0.000000434 0.000002412 0.000000555 18 6 0.000000493 -0.000001327 -0.000001572 19 6 -0.000000249 -0.000000119 -0.000000151 20 6 -0.000000382 0.000002868 0.000000615 21 6 0.000000530 -0.000001681 0.000004092 22 6 0.000000554 -0.000003439 -0.000002306 23 6 -0.000000200 0.000001570 0.000000691 24 6 0.000000084 -0.000000875 -0.000001599 25 6 -0.000000081 0.000000920 0.000005596 26 6 0.000000173 -0.000001725 -0.000002111 27 6 -0.000000145 0.000000829 -0.000000759 28 6 0.000000150 -0.000000993 -0.000002017 29 6 -0.000000161 0.000001598 -0.000000523 30 6 -0.000000121 0.000000593 -0.000000969 31 6 -0.000000305 0.000001360 -0.000000804 32 1 0.000000173 -0.000001473 -0.000002174 33 1 0.000000297 -0.000001452 0.000001685 34 1 0.000000435 -0.000002546 0.000001091 35 1 -0.000000445 0.000002197 -0.000002764 36 1 -0.000000398 0.000001734 -0.000003091 37 1 -0.000000181 0.000000699 -0.000004517 38 1 -0.000000279 0.000001844 0.000001869 39 1 -0.000000540 0.000003390 0.000000765 40 1 0.000000254 -0.000001145 -0.000000152 41 1 -0.000000704 0.000004229 0.000000963 42 1 0.000000589 -0.000002888 0.000003757 43 1 0.000000747 -0.000004428 -0.000002359 44 1 -0.000000167 0.000001659 0.000006661 45 1 0.000000483 -0.000003115 -0.000002582 46 1 -0.000000316 0.000001659 -0.000000498 47 1 0.000000265 -0.000001838 -0.000002153 48 1 -0.000000514 0.000002932 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006661 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000853 RMS 0.000000113 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 3.87D-11 DEPred=-3.61D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.14980454D-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= 2.70540776D-03 Quartic linear search produced a step of -0.76054. Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 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-0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 -0.00000 2.71208 A1 1.56202 0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.861179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700882 2.596253 2 9 0 -3.549673 -1.000757 1.766267 3 9 0 -6.991787 -0.957080 -1.399296 4 8 0 -0.814822 0.236783 -1.265384 5 7 0 -2.119587 2.019194 0.700776 6 7 0 1.555880 -1.052522 0.249822 7 7 0 -1.849186 2.725838 -0.421465 8 7 0 -3.659185 3.572167 0.623348 9 7 0 8.633511 0.989649 -1.670688 10 6 0 -1.514223 -0.222242 -0.134402 11 6 0 -0.878657 -1.580651 0.289018 12 6 0 -1.367562 0.817614 1.004277 13 6 0 -2.998774 -0.433037 -0.467701 14 6 0 -0.818996 -2.561780 -0.886261 15 6 0 0.489609 -1.408114 0.897902 16 6 0 -3.943028 -0.806599 0.487178 17 6 0 -3.470915 -0.247079 -1.766972 18 6 0 2.659176 -0.984092 1.074753 19 6 0 -5.286092 -0.989000 0.207890 20 6 0 -4.810046 -0.419440 -2.100334 21 6 0 -3.204255 2.529785 1.300473 22 6 0 2.417781 -1.300079 2.383191 23 6 0 -5.695326 -0.787500 -1.100858 24 6 0 3.954256 -0.573953 0.498320 25 6 0 -2.799547 3.644629 -0.422024 26 6 0 5.152428 -0.726661 1.207253 27 6 0 3.990779 -0.017025 -0.785934 28 6 0 6.357912 -0.324138 0.655486 29 6 0 5.190854 0.387002 -1.349293 30 6 0 6.380036 0.235801 -0.627378 31 6 0 7.626273 0.652423 -1.204474 32 1 0 -1.530050 -1.997424 1.061951 33 1 0 -0.313466 1.081797 1.108067 34 1 0 -1.735780 0.429445 1.952773 35 1 0 -0.160515 -2.178898 -1.666706 36 1 0 -1.815202 -2.714690 -1.308024 37 1 0 -0.436351 -3.526934 -0.546322 38 1 0 -1.012987 1.183529 -1.365885 39 1 0 -2.758177 0.034136 -2.532319 40 1 0 -5.982964 -1.275861 0.984909 41 1 0 -5.163923 -0.272647 -3.113429 42 1 0 -3.613684 2.120691 2.212674 43 1 0 3.102713 -1.306886 3.218043 44 1 0 -2.867085 4.390572 -1.200678 45 1 0 5.152891 -1.174223 2.194824 46 1 0 3.064536 0.097264 -1.336290 47 1 0 7.280877 -0.447174 1.210435 48 1 0 5.210547 0.819866 -2.342993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755590 4.676628 0.000000 4 O 4.599731 4.266360 6.292706 0.000000 5 N 5.073789 3.507210 6.083326 2.957227 0.000000 6 N 2.560109 5.326251 8.705820 3.094896 4.811221 7 N 5.960537 4.643850 6.400499 2.824447 1.353472 8 N 7.159367 4.714859 5.975902 4.773101 2.188169 9 N 9.347973 12.814224 15.748439 9.486942 11.059516 10 C 3.851021 2.891658 5.669537 1.406764 2.467392 11 C 2.834447 3.106906 6.372567 2.392344 3.829926 12 C 3.663079 2.940870 6.368565 2.407125 1.449637 13 C 5.014887 2.369896 4.133600 2.419629 2.855126 14 C 3.920840 4.114523 6.398564 2.824129 5.019517 15 C 1.745011 4.151601 7.839122 3.014470 4.311983 16 C 5.234336 1.352219 3.588365 3.734407 3.369817 17 C 6.251446 3.613587 3.610516 2.746005 3.612736 18 C 2.534319 6.247261 9.963068 4.362962 5.656514 19 C 6.542724 2.333202 2.343813 4.864703 4.395330 20 C 7.400214 4.108172 2.353828 4.133955 4.586036 21 C 5.943044 3.577850 5.813122 4.189377 1.340465 22 C 1.715535 6.006720 10.147159 5.111142 5.868202 23 C 7.497857 3.587439 1.341132 4.989544 4.889717 24 C 3.981576 7.622257 11.115917 5.148986 6.607342 25 C 7.097815 5.189502 6.301244 4.032841 2.089274 26 C 4.705541 8.724344 12.422928 6.530714 7.789636 27 C 4.968967 8.021214 11.039777 4.836123 6.610073 28 C 6.079534 9.992592 13.521731 7.446643 8.795524 29 C 6.287215 9.382399 12.256664 6.008140 7.765912 30 C 6.759386 10.288718 13.447099 7.223090 8.785674 31 C 8.190409 11.681613 14.707690 8.451541 10.023962 32 H 2.775224 2.359721 6.080347 3.304500 4.075687 33 H 3.334308 3.904266 7.419156 2.568790 2.075252 34 H 3.346369 2.317428 6.386269 3.352882 2.059638 35 H 4.388041 4.965854 6.944827 2.534697 5.202586 36 H 4.787515 3.923930 5.467592 3.116693 5.151465 37 H 3.827481 4.628435 7.092634 3.850435 5.928581 38 H 5.212855 4.584349 6.350541 0.972470 2.488772 39 H 6.458634 4.491695 4.493296 2.328695 3.847228 40 H 6.949123 2.570430 2.608405 5.836232 5.085647 41 H 8.353043 5.191087 2.597651 4.752838 5.391538 42 H 5.823255 3.153858 5.824997 4.845579 2.128019 43 H 2.452409 6.815835 11.105905 6.150700 6.683701 44 H 8.043806 6.191536 6.756478 4.633566 3.130130 45 H 4.439174 8.714836 12.667204 7.041135 8.082018 46 H 4.898318 7.387778 10.111639 3.882513 5.892247 47 H 6.780116 10.858924 14.518253 8.493399 9.731981 48 H 7.108275 9.845920 12.367096 6.148683 8.027066 6 7 8 9 10 6 N 0.000000 7 N 5.130409 0.000000 8 N 6.980269 2.254773 0.000000 9 N 7.612600 10.698684 12.768804 0.000000 10 C 3.203517 2.980902 4.424091 10.334668 0.000000 11 C 2.491470 4.471304 5.864695 10.046304 1.558366 12 C 3.551495 2.430230 3.603360 10.354056 1.549000 13 C 4.652254 3.361871 4.203354 11.780545 1.536038 14 C 3.034564 5.407054 6.926103 10.128072 2.553835 15 C 1.297454 4.929528 6.487763 8.869614 2.547015 16 C 5.509519 4.205700 4.390068 12.886125 2.574282 17 C 5.475843 3.643985 4.509513 12.167822 2.548439 18 C 1.379295 6.027236 7.802880 6.864821 4.411318 19 C 6.842395 5.099846 4.860419 14.184479 3.864204 20 C 6.815353 4.634443 4.967479 13.524028 3.842684 21 C 6.049436 2.199937 1.323639 12.301728 3.533940 22 C 2.314179 6.502392 7.985320 7.766085 4.791729 23 C 7.380688 5.253372 5.111306 14.449862 4.328415 24 C 2.458250 6.739033 8.670088 5.389329 5.516186 25 C 6.440834 1.321879 1.355371 11.803512 4.085031 26 C 3.736043 7.974651 9.821679 4.831790 6.818997 27 C 2.841439 6.462300 8.566815 4.832302 5.547221 28 C 4.873872 8.821487 10.748231 3.509340 7.912321 29 C 4.224031 7.476174 9.610400 3.509752 6.841433 30 C 5.069688 8.600161 10.652775 2.595174 7.922888 31 C 6.470818 9.731211 11.799466 1.160001 9.244391 32 H 3.327966 4.961005 5.978790 10.940196 2.140743 33 H 2.964178 2.720436 4.198896 9.369010 2.164733 34 H 3.991402 3.305040 3.917086 10.998431 2.197745 35 H 2.808524 5.334666 7.110540 9.347437 2.830014 36 H 4.068646 5.512394 6.830450 11.091855 2.771331 37 H 3.274988 6.411618 7.883655 10.194415 3.500354 38 H 3.769549 1.992455 4.082279 9.653259 1.934936 39 H 5.247115 3.539383 4.825734 11.464116 2.713514 40 H 7.577889 5.922804 5.388326 15.027510 4.725740 41 H 7.554827 5.217765 5.568692 13.929971 4.711417 42 H 6.375457 3.227746 2.152861 12.897811 3.925027 43 H 3.356744 7.350523 8.732747 7.730684 5.807878 44 H 7.161971 2.101102 2.150413 12.002120 4.923944 45 H 4.091007 8.431164 10.131655 5.633759 7.126147 46 H 2.472610 5.647208 7.818155 5.649925 4.744644 47 H 5.836508 9.802508 11.669822 3.492126 8.900167 48 H 4.856451 7.560743 9.749179 3.492492 7.154467 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900735 3.870976 2.495322 0.000000 16 C 3.166828 3.088444 1.393901 3.837523 4.492080 17 C 3.567256 3.638336 1.394849 3.628522 4.912769 18 C 3.672808 4.411998 5.890264 4.293291 2.217677 19 C 4.447709 4.387821 2.448947 4.860633 5.831852 20 C 4.744812 4.797876 2.438521 4.689571 6.168730 21 C 4.829817 2.528380 3.456440 6.032853 5.414217 22 C 3.915454 4.551357 6.182104 4.770527 2.436309 23 C 5.075544 5.073217 2.792477 5.193527 6.529443 24 C 4.941083 5.523966 7.021231 5.352799 3.585983 25 C 5.612393 3.475188 4.082786 6.531280 6.171788 26 C 6.160068 6.703450 8.326690 6.588502 4.722495 27 C 5.226074 5.710805 7.009150 5.442405 4.126576 28 C 7.353982 7.817173 9.424488 7.674115 5.972500 29 C 6.587464 6.981227 8.277661 6.710291 5.511265 30 C 7.538428 7.938896 9.403984 7.727842 6.302862 31 C 8.919135 9.262555 10.705731 9.041843 7.719960 32 H 1.093361 2.820314 2.635202 2.149332 2.110265 33 H 2.842343 1.091642 3.462462 4.184324 2.624644 34 H 2.746493 1.088993 2.863166 4.224694 3.072740 35 H 2.167598 4.191681 3.541378 1.090545 2.755718 36 H 2.171107 4.245503 2.704243 1.092562 3.447521 37 H 2.163665 4.706018 4.018008 1.092473 2.726276 38 H 3.224506 2.424311 2.713553 3.780874 3.754881 39 H 3.755007 3.880098 2.130443 3.634380 4.939091 40 H 5.160534 5.068033 3.424298 5.641049 6.474508 41 H 5.625925 5.705834 3.422496 5.392477 7.024421 42 H 4.988062 2.864140 3.752872 6.272099 5.569390 43 H 4.950297 5.421957 7.181675 5.813766 3.495943 44 H 6.467499 4.458298 4.880758 7.254566 7.021124 45 H 6.338521 6.921063 8.607440 6.861620 4.845917 46 H 4.583208 5.063659 6.148121 4.728092 3.726664 47 H 8.289257 8.742865 10.415737 8.629927 6.866033 48 H 7.054670 7.380768 8.513486 7.064912 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796808 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512647 4.146239 6.839452 4.231977 4.779329 22 C 6.655695 7.280756 1.367527 8.011140 8.550965 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900719 7.769914 1.475711 9.254224 9.142750 25 C 4.684830 4.171932 7.311843 5.296246 4.834821 26 C 9.124265 9.134443 2.510007 10.489530 10.501686 27 C 8.074004 7.529425 2.484057 9.380445 8.907531 28 C 10.313606 10.123245 3.780473 11.671556 11.503344 29 C 9.392823 8.694985 3.763681 10.681039 10.061432 30 C 10.435252 9.928398 4.269682 11.759947 11.305612 31 C 11.783003 11.147784 5.704833 13.092678 12.514531 32 H 2.751525 3.851424 4.310060 3.981732 4.821665 33 H 4.138269 4.472275 3.620166 5.461276 5.724228 34 H 2.923648 4.159914 4.699430 4.202538 5.157460 35 H 4.563971 3.834153 4.110208 5.585831 4.990177 36 H 3.375087 3.006847 5.356552 4.162100 3.855518 37 H 4.556877 4.632064 4.321598 5.525390 5.585757 38 H 3.997448 2.872093 4.913254 5.045401 4.186476 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413917 4.632958 7.091073 4.060331 5.146415 43 H 7.573004 8.317821 2.212377 8.918191 9.575200 44 H 5.569299 4.710955 8.037671 6.064276 5.265044 45 H 9.262124 9.535484 2.740315 10.628009 10.875578 46 H 7.297120 6.558672 2.673345 8.561393 7.928416 47 H 11.252926 11.158227 4.654763 12.618534 12.536044 48 H 9.718189 8.765727 4.630847 10.952554 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888209 0.000000 23 C 4.793350 8.844424 0.000000 24 C 7.843528 2.537865 9.783528 0.000000 25 C 2.091331 7.716209 5.337614 8.016066 0.000000 26 C 8.969241 3.031490 11.090755 1.400543 9.219361 27 C 7.912513 3.763497 9.721802 1.400290 7.723255 28 C 9.999797 4.411583 12.189340 2.421708 10.038486 29 C 9.060389 4.946475 10.952173 2.422041 8.678622 30 C 10.041793 5.207871 12.127889 2.794155 9.794234 31 C 11.273846 6.619063 13.399594 4.229328 10.874891 32 H 4.832751 4.221058 4.846770 5.693994 5.970475 33 H 3.238882 3.841742 6.110487 4.618089 3.884570 34 H 2.644493 4.519798 5.146225 5.958083 4.136263 35 H 6.343516 4.880737 5.735007 4.918793 6.513616 36 H 6.019822 5.791748 4.337320 6.413446 6.495759 37 H 6.910556 4.656930 5.955571 5.393404 7.551918 38 H 3.704528 5.656328 5.087189 5.589052 3.184288 39 H 4.595384 7.261743 3.369126 7.389947 4.182191 40 H 4.722685 8.516355 2.161401 9.973856 6.027009 41 H 5.583589 9.420758 2.144272 9.812070 5.308389 42 H 1.080324 6.936088 4.875480 8.214246 3.150689 43 H 7.627252 1.079887 9.814691 2.942653 8.520814 44 H 3.135597 8.553212 5.900961 8.606033 1.080414 45 H 9.184848 2.744476 11.344377 2.162216 9.659736 46 H 7.222702 4.025593 8.807577 2.146609 6.914271 47 H 10.899927 5.074693 13.184831 3.404348 11.001033 48 H 9.327785 5.884771 11.093449 3.405004 8.708101 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149489 8.073726 7.527957 8.391101 33 H 5.758155 4.829200 6.832918 6.067858 6.966379 34 H 7.024228 6.363437 8.231567 7.673572 8.518283 35 H 6.212567 4.762635 7.163979 5.943210 7.049097 36 H 7.669859 6.423348 8.738988 7.662051 8.736739 37 H 6.492380 5.654764 7.606856 6.901383 7.786390 38 H 6.948539 5.178353 7.790324 6.254788 7.490018 39 H 8.782988 6.971434 9.664034 8.044325 9.336830 40 H 11.151144 10.207649 12.381903 11.535503 12.558995 41 H 11.193816 9.449400 12.122709 10.524672 11.819558 42 H 9.271624 8.449221 10.384352 9.654698 10.559031 43 H 2.929380 4.299329 4.257794 5.300014 5.282801 44 H 9.813093 8.162672 10.524942 8.998947 10.153819 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280801 3.311164 0.000000 34 H 9.882609 2.593373 1.778221 0.000000 35 H 8.298440 3.058451 4.284261 4.731335 0.000000 36 H 10.024452 2.492501 4.744052 4.530419 1.775871 37 H 9.105279 2.474292 4.898214 4.856637 1.774414 38 H 8.657075 4.034873 2.572959 3.479161 3.481826 39 H 10.487243 4.307471 4.508506 4.617101 3.520604 40 H 13.918442 4.511655 6.141411 4.677970 6.461226 41 H 12.964914 5.797731 6.571339 6.157232 5.546251 42 H 11.839314 4.756529 3.631928 2.540549 6.742435 43 H 6.622699 5.156362 4.672053 5.294031 5.938840 44 H 11.139315 6.907506 4.774858 5.187931 7.120437 45 H 4.583611 6.828086 6.012630 7.077013 6.644777 46 H 4.597285 5.590125 4.284283 5.828491 3.961191 47 H 2.675855 8.947501 7.747405 9.089534 8.164014 48 H 2.675816 8.060175 6.518677 8.176643 6.188559 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980328 4.815874 0.000000 39 H 3.153434 4.692151 2.393191 0.000000 40 H 4.969709 6.178747 6.022915 4.948357 0.000000 41 H 4.520730 6.287317 4.733353 2.493877 4.298097 42 H 6.245860 7.042952 4.521945 5.253624 4.319429 43 H 6.830306 5.623525 6.644813 8.319558 9.356142 44 H 7.183504 8.308041 3.708113 4.556716 6.825976 45 H 7.949673 6.654980 7.500379 9.294677 11.201852 46 H 5.632027 5.100497 4.219838 5.944615 9.440905 47 H 9.706850 8.492746 8.836561 10.724854 13.291617 48 H 7.932553 7.349160 6.310259 8.009606 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041414 0.000000 43 H 10.463960 7.607171 0.000000 44 H 5.538925 4.166622 9.360802 0.000000 45 H 11.637313 9.365341 2.295169 10.335201 0.000000 46 H 8.426304 7.828667 4.766030 7.323592 4.294959 47 H 13.175710 11.237877 4.714515 11.497756 2.454781 48 H 10.460249 10.015653 6.315944 8.905222 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627139 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971641937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550483363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3509. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000003361 -0.000002377 2 9 0.000000363 -0.000002242 -0.000000361 3 9 -0.000000332 0.000002027 0.000000484 4 8 -0.000000340 0.000001596 0.000000600 5 7 0.000000386 -0.000000775 0.000003543 6 7 0.000000126 -0.000000603 -0.000001657 7 7 -0.000000028 0.000000455 0.000004029 8 7 0.000000330 -0.000000807 0.000005722 9 7 -0.000000338 0.000001990 -0.000000580 10 6 0.000000023 0.000000094 0.000000229 11 6 0.000000046 -0.000000369 -0.000001777 12 6 0.000000127 -0.000001352 0.000001457 13 6 -0.000000127 0.000000622 0.000000061 14 6 -0.000000301 0.000001147 -0.000003169 15 6 0.000000116 -0.000001269 -0.000001788 16 6 0.000000093 -0.000000667 0.000000015 17 6 -0.000000397 0.000002511 0.000000671 18 6 0.000000198 -0.000001469 -0.000001785 19 6 0.000000043 -0.000000113 0.000000060 20 6 -0.000000506 0.000002859 0.000000692 21 6 0.000000307 -0.000001668 0.000004050 22 6 0.000000585 -0.000003307 -0.000002170 23 6 -0.000000273 0.000001620 0.000000356 24 6 0.000000142 -0.000000818 -0.000001545 25 6 -0.000000080 0.000000704 0.000005811 26 6 0.000000298 -0.000001846 -0.000002109 27 6 -0.000000169 0.000001003 -0.000000893 28 6 0.000000102 -0.000001074 -0.000001837 29 6 -0.000000225 0.000001586 -0.000000480 30 6 -0.000000050 0.000000698 -0.000001141 31 6 -0.000000423 0.000001246 -0.000000706 32 1 0.000000263 -0.000001418 -0.000002157 33 1 0.000000306 -0.000001502 0.000001590 34 1 0.000000499 -0.000002544 0.000001108 35 1 -0.000000436 0.000002188 -0.000002723 36 1 -0.000000379 0.000001765 -0.000003071 37 1 -0.000000231 0.000000705 -0.000004477 38 1 -0.000000263 0.000001850 0.000001932 39 1 -0.000000547 0.000003383 0.000000799 40 1 0.000000200 -0.000001169 -0.000000181 41 1 -0.000000733 0.000004240 0.000000953 42 1 0.000000610 -0.000002800 0.000003808 43 1 0.000000738 -0.000004381 -0.000002355 44 1 -0.000000139 0.000001631 0.000006629 45 1 0.000000478 -0.000003129 -0.000002629 46 1 -0.000000299 0.000001659 -0.000000459 47 1 0.000000281 -0.000001857 -0.000002171 48 1 -0.000000525 0.000002959 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006629 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000061 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 4.23D-11 DEPred=-4.86D-11 R=-8.70D-01 Trust test=-8.70D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-7.30634731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 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0.00930 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.551638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700878 2.596253 2 9 0 -3.549670 -1.000748 1.766272 3 9 0 -6.991794 -0.957070 -1.399281 4 8 0 -0.814824 0.236765 -1.265395 5 7 0 -2.119573 2.019192 0.700766 6 7 0 1.555878 -1.052537 0.249818 7 7 0 -1.849176 2.725830 -0.421480 8 7 0 -3.659163 3.572173 0.623341 9 7 0 8.633503 0.989684 -1.670669 10 6 0 -1.514223 -0.222251 -0.134408 11 6 0 -0.878659 -1.580661 0.289016 12 6 0 -1.367553 0.817610 1.004266 13 6 0 -2.998775 -0.433042 -0.467701 14 6 0 -0.819002 -2.561794 -0.886261 15 6 0 0.489606 -1.408124 0.897899 16 6 0 -3.943028 -0.806595 0.487183 17 6 0 -3.470920 -0.247088 -1.766971 18 6 0 2.659172 -0.984098 1.074750 19 6 0 -5.286094 -0.988990 0.207900 20 6 0 -4.810052 -0.419445 -2.100329 21 6 0 -3.204235 2.529792 1.300467 22 6 0 2.417776 -1.300076 2.383191 23 6 0 -5.695331 -0.787495 -1.100848 24 6 0 3.954253 -0.573955 0.498319 25 6 0 -2.799530 3.644628 -0.422036 26 6 0 5.152426 -0.726684 1.207244 27 6 0 3.990772 -0.016999 -0.785923 28 6 0 6.357910 -0.324152 0.655482 29 6 0 5.190847 0.387035 -1.349278 30 6 0 6.380030 0.235816 -0.627370 31 6 0 7.626266 0.652448 -1.204460 32 1 0 -1.530053 -1.997430 1.061951 33 1 0 -0.313455 1.081788 1.108051 34 1 0 -1.735768 0.429446 1.952766 35 1 0 -0.160517 -2.178917 -1.666704 36 1 0 -1.815209 -2.714698 -1.308026 37 1 0 -0.436365 -3.526949 -0.546319 38 1 0 -1.012985 1.183511 -1.365898 39 1 0 -2.758181 0.034119 -2.532322 40 1 0 -5.982965 -1.275844 0.984922 41 1 0 -5.163932 -0.272656 -3.113423 42 1 0 -3.613660 2.120705 2.212673 43 1 0 3.102708 -1.306873 3.218043 44 1 0 -2.867070 4.390567 -1.200692 45 1 0 5.152890 -1.174269 2.194805 46 1 0 3.064527 0.097305 -1.336273 47 1 0 7.280876 -0.447203 1.210425 48 1 0 5.210538 0.819922 -2.342967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447635 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599730 4.266360 6.292704 0.000000 5 N 5.073777 3.507210 6.083327 2.957229 0.000000 6 N 2.560109 5.326250 8.705822 3.094899 4.811217 7 N 5.960529 4.643848 6.400497 2.824450 1.353472 8 N 7.159354 4.714859 5.975908 4.773105 2.188169 9 N 9.347971 12.814214 15.748441 9.486939 11.059485 10 C 3.851016 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106909 6.372568 2.392344 3.829928 12 C 3.663070 2.940870 6.368565 2.407125 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855130 14 C 3.920844 4.114529 6.398569 2.824127 5.019519 15 C 1.745011 4.151600 7.839122 3.014472 4.311981 16 C 5.234330 1.352219 3.588364 3.734407 3.369819 17 C 6.251442 3.613587 3.610516 2.746003 3.612740 18 C 2.534318 6.247256 9.963067 4.362962 5.656503 19 C 6.542718 2.333202 2.343813 4.864702 4.395331 20 C 7.400210 4.108172 2.353828 4.133953 4.586039 21 C 5.943030 3.577850 5.813127 4.189380 1.340465 22 C 1.715536 6.006713 10.147155 5.111141 5.868188 23 C 7.497852 3.587439 1.341132 4.989542 4.889719 24 C 3.981576 7.622251 11.115916 5.148985 6.607325 25 C 7.097805 5.189501 6.301246 4.032845 2.089274 26 C 4.705541 8.724339 12.422927 6.530716 7.789629 27 C 4.968965 8.021205 11.039778 4.836119 6.610040 28 C 6.079533 9.992586 13.521731 7.446644 8.795511 29 C 6.287213 9.382389 12.256665 6.008136 7.765877 30 C 6.759384 10.288710 13.447100 7.223088 8.785649 31 C 8.190407 11.681603 14.707691 8.451539 10.023934 32 H 2.775223 2.359724 6.080348 3.304500 4.075690 33 H 3.334299 3.904267 7.419155 2.568789 2.075252 34 H 3.346356 2.317429 6.386271 3.352883 2.059637 35 H 4.388042 4.965860 6.944838 2.534697 5.202589 36 H 4.787520 3.923938 5.467597 3.116684 5.151466 37 H 3.827491 4.628438 7.092635 3.850435 5.928583 38 H 5.212852 4.584349 6.350540 0.972470 2.488774 39 H 6.458630 4.491694 4.493296 2.328692 3.847232 40 H 6.949117 2.570430 2.608405 5.836231 5.085647 41 H 8.353039 5.191088 2.597650 4.752837 5.391542 42 H 5.823239 3.153861 5.825007 4.845582 2.128019 43 H 2.452410 6.815826 11.105900 6.150699 6.683683 44 H 8.043797 6.191535 6.756479 4.633570 3.130130 45 H 4.439175 8.714833 12.667201 7.041138 8.082021 46 H 4.898316 7.387767 10.111640 3.882504 5.892204 47 H 6.780116 10.858919 14.518252 8.493401 9.731973 48 H 7.108272 9.845909 12.367099 6.148676 8.027022 6 7 8 9 10 6 N 0.000000 7 N 5.130408 0.000000 8 N 6.980266 2.254773 0.000000 9 N 7.612601 10.698655 12.768765 0.000000 10 C 3.203517 2.980904 4.424094 10.334661 0.000000 11 C 2.491470 4.471305 5.864698 10.046306 1.558366 12 C 3.551491 2.430230 3.603360 10.354033 1.549000 13 C 4.652255 3.361872 4.203360 11.780542 1.536038 14 C 3.034566 5.407055 6.926108 10.128086 2.553835 15 C 1.297454 4.929527 6.487760 8.869615 2.547015 16 C 5.509519 4.205700 4.390072 12.886119 2.574282 17 C 5.475845 3.643986 4.509521 12.167823 2.548439 18 C 1.379295 6.027227 7.802867 6.864821 4.411315 19 C 6.842396 5.099844 4.860422 14.184475 3.864204 20 C 6.815355 4.634444 4.967488 13.524031 3.842684 21 C 6.049431 2.199937 1.323639 12.301691 3.533943 22 C 2.314179 6.502382 7.985304 7.766082 4.791725 23 C 7.380690 5.253370 5.111312 14.449863 4.328414 24 C 2.458250 6.739020 8.670069 5.389328 5.516182 25 C 6.440833 1.321879 1.355371 11.803476 4.085034 26 C 3.736041 7.974649 9.821671 4.831790 6.818995 27 C 2.841444 6.462269 8.566778 4.832301 5.547213 28 C 4.873870 8.821478 10.748215 3.509340 7.912318 29 C 4.224035 7.476140 9.610359 3.509752 6.841425 30 C 5.069689 8.600139 10.652744 2.595174 7.922882 31 C 6.470820 9.731185 11.799430 1.160001 9.244385 32 H 3.327965 4.961007 5.978794 10.940197 2.140744 33 H 2.964171 2.720437 4.198896 9.368982 2.164732 34 H 3.991396 3.305040 3.917085 10.998405 2.197746 35 H 2.808523 5.334669 7.110546 9.347450 2.830016 36 H 4.068646 5.512391 6.830454 11.091867 2.771328 37 H 3.274993 6.411619 7.883658 10.194441 3.500353 38 H 3.769550 1.992457 4.082283 9.653247 1.934936 39 H 5.247117 3.539385 4.825744 11.464119 2.713513 40 H 7.577889 5.922801 5.388327 15.027505 4.725740 41 H 7.554830 5.217766 5.568703 13.929976 4.711417 42 H 6.375452 3.227746 2.152860 12.897773 3.925031 43 H 3.356744 7.350508 8.732724 7.730677 5.807872 44 H 7.161971 2.101102 2.150413 12.002085 4.923947 45 H 4.091001 8.431171 10.131658 5.633759 7.126147 46 H 2.472618 5.647164 7.818107 5.649925 4.744633 47 H 5.836506 9.802505 11.669812 3.492126 8.900166 48 H 4.856457 7.560698 9.749126 3.492491 7.154458 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900732 3.870976 2.495323 0.000000 16 C 3.166829 3.088445 1.393901 3.837527 4.492079 17 C 3.567256 3.638336 1.394849 3.628523 4.912770 18 C 3.672808 4.411987 5.890262 4.293295 2.217677 19 C 4.447711 4.387820 2.448947 4.860639 5.831851 20 C 4.744812 4.797876 2.438521 4.689574 6.168731 21 C 4.829820 2.528380 3.456446 6.032857 5.414214 22 C 3.915454 4.551345 6.182100 4.770532 2.436310 23 C 5.075545 5.073217 2.792477 5.193531 6.529443 24 C 4.941083 5.523952 7.021228 5.352805 3.585983 25 C 5.612396 3.475188 4.082790 6.531284 6.171787 26 C 6.160066 6.703444 8.326689 6.588501 4.722493 27 C 5.226078 5.710779 7.009146 5.442423 4.126578 28 C 7.353981 7.817163 9.424486 7.674117 5.972499 29 C 6.587468 6.981201 8.277657 6.710310 5.511267 30 C 7.538430 7.938876 9.403981 7.727853 6.302863 31 C 8.919137 9.262533 10.705728 9.041856 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624640 34 H 2.746494 1.088993 2.863168 4.224695 3.072735 35 H 2.167598 4.191681 3.541383 1.090545 2.755716 36 H 2.171107 4.245502 2.704243 1.092562 3.447523 37 H 2.163665 4.706019 4.018008 1.092473 2.726281 38 H 3.224506 2.424311 2.713552 3.780872 3.754882 39 H 3.755006 3.880098 2.130443 3.634377 4.939090 40 H 5.160537 5.068033 3.424298 5.641056 6.474508 41 H 5.625925 5.705834 3.422496 5.392478 7.024421 42 H 4.988065 2.864141 3.752881 6.272105 5.569386 43 H 4.950297 5.421943 7.181670 5.813772 3.495943 44 H 6.467502 4.458298 4.880761 7.254569 7.021124 45 H 6.338515 6.921065 8.607439 6.861610 4.845913 46 H 4.583214 5.063624 6.148115 4.728119 3.726668 47 H 8.289255 8.742859 10.415735 8.629926 6.866032 48 H 7.054676 7.380735 8.513481 7.064938 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796807 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512652 4.146246 6.839438 4.231981 4.779336 22 C 6.655690 7.280753 1.367527 8.011135 8.550963 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769914 1.475711 9.254221 9.142750 25 C 4.684832 4.171938 7.311833 5.296246 4.834827 26 C 9.124262 9.134443 2.510006 10.489528 10.501686 27 C 8.073998 7.529425 2.484058 9.380442 8.907532 28 C 10.313603 10.123245 3.780472 11.671553 11.503345 29 C 9.392817 8.694985 3.763681 10.681036 10.061434 30 C 10.435247 9.928398 4.269682 11.759944 11.305614 31 C 11.782998 11.147785 5.704832 13.092675 12.514533 32 H 2.751527 3.851423 4.310059 3.981734 4.821664 33 H 4.138269 4.472275 3.620153 5.461275 5.724228 34 H 2.923650 4.159915 4.699417 4.202539 5.157462 35 H 4.563978 3.834160 4.110208 5.585840 4.990185 36 H 3.375093 3.006844 5.356555 4.162108 3.855518 37 H 4.556879 4.632063 4.321609 5.525392 5.585756 38 H 3.997447 2.872092 4.913251 5.045400 4.186475 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413925 4.632967 7.091057 4.060339 5.146426 43 H 7.572996 8.317817 2.212377 8.918184 9.575196 44 H 5.569300 4.710961 8.037662 6.064276 5.265049 45 H 9.262122 9.535483 2.740314 10.628006 10.875576 46 H 7.297113 6.558671 2.673346 8.561388 7.928417 47 H 11.252923 11.158228 4.654762 12.618532 12.536044 48 H 9.718183 8.765728 4.630847 10.952550 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793356 8.844421 0.000000 24 C 7.843509 2.537864 9.783527 0.000000 25 C 2.091330 7.716196 5.337617 8.016051 0.000000 26 C 8.969231 3.031491 11.090754 1.400543 9.219356 27 C 7.912477 3.763494 9.721802 1.400290 7.723220 28 C 9.999780 4.411582 12.189339 2.421708 10.038474 29 C 9.060350 4.946472 10.952173 2.422041 8.678583 30 C 10.041764 5.207868 12.127889 2.794155 9.794207 31 C 11.273812 6.619060 13.399594 4.229327 10.874859 32 H 4.832754 4.221058 4.846771 5.693994 5.970478 33 H 3.238881 3.841729 6.110486 4.618071 3.884570 34 H 2.644493 4.519783 5.146226 5.958067 4.136263 35 H 6.343521 4.880738 5.735017 4.918796 6.513621 36 H 6.019826 5.791752 4.337325 6.413450 6.495759 37 H 6.910560 4.656942 5.955572 5.393419 7.551921 38 H 3.704531 5.656324 5.087187 5.589047 3.184292 39 H 4.595391 7.261741 3.369127 7.389947 4.182199 40 H 4.722687 8.516349 2.161401 9.973852 6.027008 41 H 5.583597 9.420757 2.144272 9.812072 5.308396 42 H 1.080324 6.936068 4.875490 8.214225 3.150688 43 H 7.627229 1.079887 9.814686 2.942651 8.520795 44 H 3.135596 8.553200 5.900962 8.606019 1.080414 45 H 9.184849 2.744479 11.344374 2.162215 9.659742 46 H 7.222657 4.025589 8.807576 2.146609 6.914224 47 H 10.899916 5.074694 13.184830 3.404348 11.001028 48 H 9.327737 5.884767 11.093449 3.405004 8.708050 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149492 8.073724 7.527960 8.391102 33 H 5.758148 4.829166 6.832905 6.067823 6.966354 34 H 7.024219 6.363410 8.231553 7.673544 8.518261 35 H 6.212562 4.762653 7.163978 5.943228 7.049107 36 H 7.669857 6.423362 8.738989 7.662066 8.736748 37 H 6.492384 5.654794 7.606865 6.901415 7.786412 38 H 6.948540 5.178338 7.790322 6.254773 7.490009 39 H 8.782989 6.971434 9.664035 8.044327 9.336832 40 H 11.151141 10.207645 12.381900 11.535499 12.558991 41 H 11.193818 9.449403 12.122711 10.524678 11.819563 42 H 9.271611 8.449186 10.384333 9.654659 10.559000 43 H 2.929381 4.299323 4.257793 5.300006 5.282795 44 H 9.813090 8.162639 10.524932 8.998909 10.153793 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280774 3.311166 0.000000 34 H 9.882585 2.593376 1.778220 0.000000 35 H 8.298451 3.058451 4.284256 4.731336 0.000000 36 H 10.024462 2.492504 4.744048 4.530421 1.775871 37 H 9.105302 2.474290 4.898214 4.856638 1.774414 38 H 8.657064 4.034873 2.572958 3.479161 3.481826 39 H 10.487245 4.307469 4.508504 4.617102 3.520609 40 H 13.918437 4.511657 6.141411 4.677972 6.461236 41 H 12.964919 5.797730 6.571338 6.157234 5.546259 42 H 11.839278 4.756535 3.631927 2.540549 6.742441 43 H 6.622692 5.156362 4.672038 5.294013 5.938843 44 H 11.139284 6.907509 4.774857 5.187931 7.120444 45 H 4.583611 6.828080 6.012633 7.077012 6.644763 46 H 4.597285 5.590130 4.284237 5.828458 3.961222 47 H 2.675854 8.947498 7.747397 9.089525 8.164009 48 H 2.675816 8.060180 6.518635 8.176610 6.188586 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815874 0.000000 39 H 3.153426 4.692148 2.393190 0.000000 40 H 4.969719 6.178750 6.022913 4.948357 0.000000 41 H 4.520728 6.287316 4.733352 2.493877 4.298097 42 H 6.245868 7.042957 4.521948 5.253634 4.319436 43 H 6.830313 5.623539 6.644807 8.319554 9.356134 44 H 7.183504 8.308044 3.708116 4.556724 6.825975 45 H 7.949664 6.654971 7.500384 9.294676 11.201849 46 H 5.632049 5.100538 4.219814 5.944616 9.440900 47 H 9.706848 8.492750 8.836561 10.724855 13.291614 48 H 7.932575 7.349200 6.310238 8.009608 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041426 0.000000 43 H 10.463958 7.607145 0.000000 44 H 5.538932 4.166621 9.360785 0.000000 45 H 11.637312 9.365339 2.295179 10.335210 0.000000 46 H 8.426308 7.828623 4.766022 7.323546 4.294959 47 H 13.175712 11.237863 4.714515 11.497753 2.454782 48 H 10.460256 10.015606 6.315935 8.905169 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976690169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555531577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000003692 -0.000002239 2 9 0.000000419 -0.000002282 -0.000000409 3 9 -0.000000387 0.000002017 0.000000457 4 8 -0.000000176 0.000001792 0.000000659 5 7 0.000000054 -0.000000975 0.000003174 6 7 -0.000000041 -0.000000190 -0.000001687 7 7 0.000000052 0.000000688 0.000004406 8 7 0.000000230 -0.000000663 0.000005779 9 7 -0.000000410 0.000001856 -0.000000559 10 6 -0.000000186 0.000000326 0.000000166 11 6 -0.000000032 -0.000000394 -0.000001772 12 6 0.000000288 -0.000001335 0.000001512 13 6 -0.000000125 0.000000680 0.000000476 14 6 -0.000000261 0.000001233 -0.000003023 15 6 0.000000262 -0.000001157 -0.000001989 16 6 0.000000133 -0.000000483 -0.000000164 17 6 -0.000000402 0.000002375 0.000000572 18 6 0.000000247 -0.000001687 -0.000001851 19 6 0.000000018 -0.000000203 -0.000000000 20 6 -0.000000501 0.000002931 0.000000654 21 6 0.000000499 -0.000001864 0.000004350 22 6 0.000000453 -0.000003187 -0.000002156 23 6 -0.000000233 0.000001539 0.000000492 24 6 0.000000076 -0.000000760 -0.000001590 25 6 0.000000051 0.000000533 0.000005287 26 6 0.000000222 -0.000001732 -0.000001990 27 6 -0.000000207 0.000000770 -0.000000703 28 6 0.000000208 -0.000001060 -0.000001694 29 6 -0.000000393 0.000001607 -0.000000743 30 6 -0.000000291 0.000000491 -0.000000912 31 6 0.000000088 0.000001533 -0.000000964 32 1 0.000000172 -0.000001439 -0.000002177 33 1 0.000000314 -0.000001512 0.000001628 34 1 0.000000477 -0.000002603 0.000001096 35 1 -0.000000443 0.000002187 -0.000002769 36 1 -0.000000355 0.000001750 -0.000003060 37 1 -0.000000202 0.000000705 -0.000004462 38 1 -0.000000254 0.000001748 0.000001942 39 1 -0.000000639 0.000003435 0.000000808 40 1 0.000000206 -0.000001177 -0.000000195 41 1 -0.000000713 0.000004260 0.000000963 42 1 0.000000575 -0.000002928 0.000003749 43 1 0.000000699 -0.000004436 -0.000002341 44 1 -0.000000150 0.000001669 0.000006615 45 1 0.000000483 -0.000003031 -0.000002641 46 1 -0.000000309 0.000001606 -0.000000499 47 1 0.000000276 -0.000001800 -0.000002171 48 1 -0.000000486 0.000002862 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006615 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000086 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.23D-11 DEPred=-1.55D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.11829081D-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= 2.70540827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 -0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 0.00000 -0.00000 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0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.085128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763387 -1.700878 2.596251 2 9 0 -3.549679 -1.000760 1.766263 3 9 0 -6.991782 -0.957092 -1.399312 4 8 0 -0.814821 0.236799 -1.265375 5 7 0 -2.119595 2.019196 0.700793 6 7 0 1.555881 -1.052516 0.249820 7 7 0 -1.849194 2.725846 -0.421444 8 7 0 -3.659199 3.572163 0.623369 9 7 0 8.633518 0.989622 -1.670700 10 6 0 -1.514225 -0.222234 -0.134398 11 6 0 -0.878656 -1.580644 0.289016 12 6 0 -1.367568 0.817616 1.004288 13 6 0 -2.998774 -0.433032 -0.467701 14 6 0 -0.818992 -2.561767 -0.886269 15 6 0 0.489610 -1.408108 0.897900 16 6 0 -3.943031 -0.806600 0.487173 17 6 0 -3.470912 -0.247073 -1.766974 18 6 0 2.659177 -0.984089 1.074751 19 6 0 -5.286093 -0.989006 0.207879 20 6 0 -4.810040 -0.419439 -2.100341 21 6 0 -3.204267 2.529779 1.300490 22 6 0 2.417782 -1.300076 2.383189 23 6 0 -5.695323 -0.787506 -1.100870 24 6 0 3.954259 -0.573953 0.498318 25 6 0 -2.799559 3.644634 -0.422001 26 6 0 5.152426 -0.726627 1.207266 27 6 0 3.990788 -0.017066 -0.785954 28 6 0 6.357911 -0.324109 0.655497 29 6 0 5.190864 0.386953 -1.349316 30 6 0 6.380041 0.235788 -0.627385 31 6 0 7.626279 0.652403 -1.204484 32 1 0 -1.530048 -1.997423 1.061946 33 1 0 -0.313473 1.081801 1.108080 34 1 0 -1.735785 0.429440 1.952782 35 1 0 -0.160514 -2.178877 -1.666712 36 1 0 -1.815199 -2.714679 -1.308031 37 1 0 -0.436343 -3.526920 -0.546335 38 1 0 -1.012989 1.183545 -1.365871 39 1 0 -2.758172 0.034147 -2.532319 40 1 0 -5.982966 -1.275873 0.984895 41 1 0 -5.163915 -0.272646 -3.113438 42 1 0 -3.613696 2.120679 2.212687 43 1 0 3.102714 -1.306887 3.218041 44 1 0 -2.867098 4.390580 -1.200651 45 1 0 5.152885 -1.174155 2.194853 46 1 0 3.064549 0.097196 -1.336322 47 1 0 7.280873 -0.447118 1.210459 48 1 0 5.210562 0.819785 -2.343029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447648 0.000000 3 F 8.755592 4.676628 0.000000 4 O 4.599727 4.266360 6.292706 0.000000 5 N 5.073785 3.507207 6.083332 2.957226 0.000000 6 N 2.560109 5.326258 8.705819 3.094896 4.811228 7 N 5.960533 4.643846 6.400505 2.824447 1.353472 8 N 7.159364 4.714852 5.975910 4.773101 2.188169 9 N 9.347975 12.814235 15.748440 9.486946 11.059541 10 C 3.851019 2.891658 5.669537 1.406764 2.467392 11 C 2.834447 3.106910 6.372565 2.392343 3.829926 12 C 3.663076 2.940868 6.368569 2.407124 1.449637 13 C 5.014887 2.369896 4.133600 2.419629 2.855128 14 C 3.920841 4.114525 6.398557 2.824130 5.019517 15 C 1.745011 4.151607 7.839121 3.014468 4.311984 16 C 5.234339 1.352219 3.588365 3.734407 3.369818 17 C 6.251445 3.613587 3.610516 2.746006 3.612741 18 C 2.534319 6.247268 9.963069 4.362961 5.656521 19 C 6.542727 2.333202 2.343813 4.864704 4.395333 20 C 7.400213 4.108172 2.353828 4.133956 4.586043 21 C 5.943041 3.577843 5.813129 4.189376 1.340465 22 C 1.715535 6.006727 10.147159 5.111138 5.868203 23 C 7.497858 3.587439 1.341132 4.989544 4.889723 24 C 3.981577 7.622266 11.115917 5.148986 6.607354 25 C 7.097811 5.189496 6.301250 4.032841 2.089274 26 C 4.705541 8.724348 12.422928 6.530711 7.789631 27 C 4.968969 8.021228 11.039778 4.836132 6.610110 28 C 6.079534 9.992597 13.521731 7.446641 8.795524 29 C 6.287217 9.382413 12.256664 6.008149 7.765950 30 C 6.759387 10.288729 13.447099 7.223093 8.785694 31 C 8.190410 11.681623 14.707690 8.451545 10.023985 32 H 2.775224 2.359726 6.080347 3.304500 4.075687 33 H 3.334304 3.904266 7.419158 2.568787 2.075252 34 H 3.346367 2.317428 6.386275 3.352882 2.059638 35 H 4.388044 4.965855 6.944817 2.534696 5.202585 36 H 4.787516 3.923930 5.467583 3.116696 5.151465 37 H 3.827483 4.628440 7.092628 3.850434 5.928580 38 H 5.212851 4.584348 6.350544 0.972470 2.488772 39 H 6.458631 4.491695 4.493296 2.328696 3.847234 40 H 6.949127 2.570430 2.608405 5.836232 5.085649 41 H 8.353041 5.191087 2.597651 4.752839 5.391546 42 H 5.823253 3.153850 5.825004 4.845578 2.128019 43 H 2.452408 6.815842 11.105906 6.150697 6.683702 44 H 8.043802 6.191530 6.756484 4.633565 3.130130 45 H 4.439173 8.714836 12.667205 7.041128 8.081997 46 H 4.898321 7.387797 10.111640 3.882529 5.892305 47 H 6.780115 10.858926 14.518252 8.493395 9.731971 48 H 7.108277 9.845938 12.367097 6.148696 8.027119 6 7 8 9 10 6 N 0.000000 7 N 5.130415 0.000000 8 N 6.980276 2.254773 0.000000 9 N 7.612599 10.698709 12.768836 0.000000 10 C 3.203521 2.980902 4.424090 10.334675 0.000000 11 C 2.491470 4.471303 5.864694 10.046303 1.558366 12 C 3.551502 2.430230 3.603360 10.354075 1.549000 13 C 4.652255 3.361872 4.203354 11.780550 1.536038 14 C 3.034561 5.407054 6.926101 10.128062 2.553835 15 C 1.297454 4.929528 6.487763 8.869614 2.547016 16 C 5.509523 4.205700 4.390066 12.886132 2.574282 17 C 5.475842 3.643990 4.509518 12.167823 2.548439 18 C 1.379296 6.027241 7.802888 6.864822 4.411321 19 C 6.842397 5.099848 4.860420 14.184484 3.864205 20 C 6.815350 4.634450 4.967487 13.524027 3.842684 21 C 6.049443 2.199936 1.323639 12.301757 3.533938 22 C 2.314179 6.502392 7.985322 7.766087 4.791729 23 C 7.380688 5.253377 5.111312 14.449864 4.328415 24 C 2.458250 6.739044 8.670102 5.389329 5.516190 25 C 6.440840 1.321879 1.355371 11.803541 4.085030 26 C 3.736046 7.974644 9.821673 4.831790 6.818996 27 C 2.841435 6.462339 8.566858 4.832302 5.547232 28 C 4.873874 8.821486 10.748231 3.509340 7.912322 29 C 4.224028 7.476215 9.610445 3.509753 6.841444 30 C 5.069688 8.600181 10.652799 2.595174 7.922895 31 C 6.470818 9.731234 11.799494 1.160001 9.244398 32 H 3.327965 4.961005 5.978789 10.940195 2.140744 33 H 2.964187 2.720435 4.198897 9.369032 2.164732 34 H 3.991408 3.305040 3.917086 10.998449 2.197746 35 H 2.808522 5.334665 7.110537 9.347428 2.830013 36 H 4.068644 5.512395 6.830448 11.091846 2.771332 37 H 3.274980 6.411617 7.883653 10.194397 3.500353 38 H 3.769551 1.992455 4.082279 9.653270 1.934936 39 H 5.247112 3.539389 4.825740 11.464115 2.713514 40 H 7.577892 5.922804 5.388325 15.027517 4.725740 41 H 7.554823 5.217773 5.568703 13.929966 4.711417 42 H 6.375464 3.227746 2.152861 12.897839 3.925026 43 H 3.356744 7.350522 8.732750 7.730688 5.807878 44 H 7.161977 2.101103 2.150414 12.002151 4.923943 45 H 4.091013 8.431141 10.131630 5.633758 7.126143 46 H 2.472602 5.647271 7.818220 5.649925 4.744663 47 H 5.836511 9.802496 11.669810 3.492126 8.900166 48 H 4.856446 7.560802 9.749244 3.492492 7.154482 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075412 0.000000 15 C 1.507534 2.900736 3.870976 2.495321 0.000000 16 C 3.166829 3.088445 1.393900 3.837521 4.492083 17 C 3.567253 3.638338 1.394849 3.628516 4.912767 18 C 3.672808 4.412004 5.890266 4.293289 2.217677 19 C 4.447709 4.387823 2.448947 4.860630 5.831853 20 C 4.744809 4.797879 2.438521 4.689563 6.168728 21 C 4.829816 2.528380 3.456440 6.032851 5.414218 22 C 3.915454 4.551358 6.182104 4.770527 2.436309 23 C 5.075542 5.073220 2.792477 5.193520 6.529442 24 C 4.941083 5.523976 7.021234 5.352795 3.585983 25 C 5.612392 3.475188 4.082785 6.531279 6.171788 26 C 6.160071 6.703447 8.326690 6.588510 4.722497 27 C 5.226071 5.710835 7.009157 5.442384 4.126573 28 C 7.353985 7.817175 9.424489 7.674119 5.972502 29 C 6.587461 6.981257 8.277668 6.710271 5.511263 30 C 7.538428 7.938912 9.403988 7.727833 6.302862 31 C 8.919135 9.262573 10.705736 9.041834 7.719960 32 H 1.093361 2.820313 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184323 2.624645 34 H 2.746494 1.088993 2.863169 4.224694 3.072741 35 H 2.167598 4.191681 3.541373 1.090545 2.755718 36 H 2.171107 4.245503 2.704241 1.092562 3.447521 37 H 2.163664 4.706018 4.018007 1.092473 2.726274 38 H 3.224505 2.424310 2.713553 3.780874 3.754879 39 H 3.755005 3.880102 2.130444 3.634373 4.939087 40 H 5.160535 5.068034 3.424298 5.641046 6.474511 41 H 5.625921 5.705837 3.422496 5.392467 7.024417 42 H 4.988061 2.864140 3.752872 6.272097 5.569391 43 H 4.950296 5.421958 7.181676 5.813765 3.495942 44 H 6.467498 4.458298 4.880757 7.254564 7.021124 45 H 6.338528 6.921048 8.607439 6.861640 4.845922 46 H 4.583201 5.063705 6.148132 4.728056 3.726660 47 H 8.289261 8.742859 10.415736 8.629937 6.866036 48 H 7.054665 7.380808 8.513495 7.064883 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630679 6.796807 0.000000 19 C 1.383869 2.783054 7.992422 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512646 4.146244 6.839460 4.231979 4.779336 22 C 6.655699 7.280754 1.367527 8.011143 8.550964 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900724 7.769914 1.475711 9.254227 9.142749 25 C 4.684828 4.171936 7.311849 5.296246 4.834828 26 C 9.124268 9.134442 2.510007 10.489532 10.501684 27 C 8.074013 7.529427 2.484057 9.380452 8.907530 28 C 10.313609 10.123244 3.780474 11.671558 11.503342 29 C 9.392832 8.694987 3.763681 10.681046 10.061431 30 C 10.435258 9.928398 4.269683 11.759951 11.305611 31 C 11.783010 11.147785 5.704833 13.092683 12.514530 32 H 2.751528 3.851424 4.310060 3.981734 4.821664 33 H 4.138269 4.472277 3.620174 5.461277 5.724230 34 H 2.923651 4.159918 4.699436 4.202542 5.157465 35 H 4.563967 3.834143 4.110207 5.585825 4.990166 36 H 3.375084 3.006841 5.356550 4.162095 3.855510 37 H 4.556878 4.632058 4.321592 5.525388 5.585750 38 H 3.997448 2.872096 4.913255 5.045402 4.186479 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647535 1.082441 3.409973 41 H 3.839279 2.163302 8.902126 3.399889 1.083115 42 H 3.413916 4.632962 7.091081 4.060333 5.146422 43 H 7.573007 8.317820 2.212378 8.918194 9.575199 44 H 5.569297 4.710959 8.037677 6.064276 5.265051 45 H 9.262124 9.535482 2.740316 10.628010 10.875577 46 H 7.297133 6.558675 2.673345 8.561402 7.928417 47 H 11.252927 11.158225 4.654763 12.618535 12.536042 48 H 9.718201 8.765730 4.630847 10.952562 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888212 0.000000 23 C 4.793356 8.844425 0.000000 24 C 7.843541 2.537865 9.783529 0.000000 25 C 2.091331 7.716209 5.337619 8.016079 0.000000 26 C 8.969236 3.031488 11.090755 1.400543 9.219354 27 C 7.912553 3.763500 9.721805 1.400290 7.723297 28 C 9.999798 4.411582 12.189340 2.421708 10.038485 29 C 9.060431 4.946479 10.952175 2.422041 8.678667 30 C 10.041816 5.207873 12.127890 2.794156 9.794257 31 C 11.273872 6.619065 13.399595 4.229328 10.874917 32 H 4.832750 4.221058 4.846771 5.693994 5.970474 33 H 3.238882 3.841743 6.110489 4.618102 3.884570 34 H 2.644494 4.519800 5.146230 5.958093 4.136264 35 H 6.343514 4.880738 5.734998 4.918790 6.513613 36 H 6.019820 5.791747 4.337312 6.413442 6.495758 37 H 6.910555 4.656928 5.955566 5.393394 7.551916 38 H 3.704528 5.656325 5.087191 5.589056 3.184287 39 H 4.595389 7.261740 3.369126 7.389944 4.182197 40 H 4.722685 8.516359 2.161401 9.973860 6.027008 41 H 5.583597 9.420755 2.144273 9.812067 5.308399 42 H 1.080324 6.936091 4.875486 8.214259 3.150689 43 H 7.627255 1.079887 9.814692 2.942655 8.520815 44 H 3.135597 8.553212 5.900965 8.606044 1.080414 45 H 9.184825 2.744471 11.344377 2.162216 9.659711 46 H 7.222762 4.025598 8.807581 2.146609 6.914337 47 H 10.899917 5.074691 13.184830 3.404349 11.001021 48 H 9.327844 5.884775 11.093451 3.405005 8.708166 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149486 8.073728 7.527954 8.391101 33 H 5.758150 4.829237 6.832919 6.067893 6.966398 34 H 7.024225 6.363464 8.231568 7.673599 8.518298 35 H 6.212577 4.762612 7.163986 5.943187 7.049090 36 H 7.669867 6.423329 8.738993 7.662032 8.736732 37 H 6.492388 5.654731 7.606858 6.901351 7.786375 38 H 6.948534 5.178374 7.790322 6.254808 7.490026 39 H 8.782986 6.971433 9.664031 8.044324 9.336829 40 H 11.151147 10.207657 12.381907 11.535511 12.559001 41 H 11.193813 9.449396 12.122705 10.524668 11.819555 42 H 9.271619 8.449259 10.384353 9.654738 10.559054 43 H 2.929375 4.299336 4.257793 5.300021 5.282805 44 H 9.813085 8.162715 10.524941 8.998994 10.153842 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280821 3.311163 0.000000 34 H 9.882626 2.593373 1.778220 0.000000 35 H 8.298431 3.058451 4.284261 4.731336 0.000000 36 H 10.024443 2.492501 4.744052 4.530419 1.775870 37 H 9.105261 2.474292 4.898213 4.856637 1.774414 38 H 8.657085 4.034873 2.572957 3.479161 3.481824 39 H 10.487241 4.307471 4.508507 4.617105 3.520594 40 H 13.918448 4.511657 6.141413 4.677974 6.461222 41 H 12.964910 5.797730 6.571341 6.157238 5.546237 42 H 11.839339 4.756528 3.631928 2.540549 6.742432 43 H 6.622703 5.156361 4.672055 5.294033 5.938841 44 H 11.139343 6.907506 4.774857 5.187932 7.120434 45 H 4.583610 6.828092 6.012610 7.076997 6.644800 46 H 4.597285 5.590119 4.284340 5.828533 3.961148 47 H 2.675855 8.947504 7.747397 9.089528 8.164027 48 H 2.675816 8.060170 6.518724 8.176680 6.188525 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980330 4.815873 0.000000 39 H 3.153430 4.692144 2.393195 0.000000 40 H 4.969704 6.178746 6.022915 4.948357 0.000000 41 H 4.520720 6.287308 4.733357 2.493876 4.298097 42 H 6.245857 7.042951 4.521944 5.253629 4.319430 43 H 6.830305 5.623522 6.644810 8.319555 9.356147 44 H 7.183504 8.308039 3.708112 4.556722 6.825975 45 H 7.949692 6.655005 7.500367 9.294674 11.201854 46 H 5.631995 5.100445 4.219874 5.944616 9.440915 47 H 9.706860 8.492758 8.836553 10.724851 13.291619 48 H 7.932526 7.349115 6.310289 8.009606 11.864313 41 42 43 44 45 41 H 0.000000 42 H 6.041423 0.000000 43 H 10.463958 7.607175 0.000000 44 H 5.538935 4.166622 9.360803 0.000000 45 H 11.637312 9.365319 2.295155 10.335175 0.000000 46 H 8.426300 7.828723 4.766039 7.323659 4.294959 47 H 13.175707 11.237868 4.714510 11.497743 2.454780 48 H 10.460244 10.015708 6.315953 8.905291 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627137 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966416405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8545257949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2862 1197. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 -0.000003280 -0.000002511 2 9 0.000000331 -0.000002271 -0.000000376 3 9 -0.000000325 0.000002022 0.000000490 4 8 -0.000000436 0.000001562 0.000000538 5 7 0.000000290 -0.000000818 0.000003499 6 7 0.000000129 -0.000000617 -0.000001423 7 7 0.000000032 0.000000415 0.000003804 8 7 0.000000342 -0.000000988 0.000005585 9 7 -0.000000431 0.000001975 -0.000000562 10 6 0.000000115 -0.000000020 0.000000282 11 6 0.000000097 -0.000000290 -0.000001711 12 6 0.000000259 -0.000001334 0.000001428 13 6 -0.000000125 0.000000719 -0.000000163 14 6 -0.000000278 0.000001029 -0.000003253 15 6 0.000000147 -0.000001410 -0.000001729 16 6 0.000000125 -0.000000651 0.000000234 17 6 -0.000000384 0.000002482 0.000000688 18 6 0.000000120 -0.000001318 -0.000001851 19 6 0.000000023 -0.000000133 0.000000053 20 6 -0.000000507 0.000002850 0.000000726 21 6 0.000000289 -0.000001442 0.000004070 22 6 0.000000689 -0.000003414 -0.000002165 23 6 -0.000000257 0.000001661 0.000000285 24 6 0.000000197 -0.000000868 -0.000001526 25 6 -0.000000122 0.000000760 0.000006186 26 6 0.000000346 -0.000001755 -0.000002160 27 6 -0.000000141 0.000001034 -0.000001026 28 6 -0.000000031 -0.000001148 -0.000001779 29 6 -0.000000241 0.000001527 -0.000000386 30 6 -0.000000067 0.000000751 -0.000001231 31 6 -0.000000310 0.000001251 -0.000000725 32 1 0.000000274 -0.000001378 -0.000002180 33 1 0.000000293 -0.000001493 0.000001642 34 1 0.000000449 -0.000002545 0.000001085 35 1 -0.000000451 0.000002189 -0.000002680 36 1 -0.000000403 0.000001753 -0.000003081 37 1 -0.000000237 0.000000695 -0.000004488 38 1 -0.000000301 0.000001911 0.000001906 39 1 -0.000000488 0.000003411 0.000000822 40 1 0.000000199 -0.000001183 -0.000000167 41 1 -0.000000750 0.000004251 0.000000967 42 1 0.000000565 -0.000002774 0.000003821 43 1 0.000000779 -0.000004372 -0.000002343 44 1 -0.000000124 0.000001602 0.000006641 45 1 0.000000482 -0.000003141 -0.000002600 46 1 -0.000000277 0.000001669 -0.000000437 47 1 0.000000309 -0.000001860 -0.000002166 48 1 -0.000000521 0.000002984 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 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 0.000000422 RMS 0.000000081 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -3.32D-11 DEPred=-6.09D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-9.49768615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540822D-03 Quartic linear search produced a step of -0.31421. Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.516107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700875 2.596252 2 9 0 -3.549676 -1.000759 1.766265 3 9 0 -6.991786 -0.957082 -1.399303 4 8 0 -0.814823 0.236786 -1.265383 5 7 0 -2.119587 2.019194 0.700785 6 7 0 1.555880 -1.052525 0.249818 7 7 0 -1.849188 2.725840 -0.421455 8 7 0 -3.659184 3.572168 0.623365 9 7 0 8.633513 0.989643 -1.670689 10 6 0 -1.514225 -0.222241 -0.134402 11 6 0 -0.878657 -1.580651 0.289015 12 6 0 -1.367562 0.817612 1.004280 13 6 0 -2.998775 -0.433036 -0.467702 14 6 0 -0.818996 -2.561778 -0.886268 15 6 0 0.489608 -1.408115 0.897899 16 6 0 -3.943030 -0.806600 0.487176 17 6 0 -3.470915 -0.247077 -1.766973 18 6 0 2.659175 -0.984091 1.074750 19 6 0 -5.286093 -0.989001 0.207885 20 6 0 -4.810045 -0.419439 -2.100338 21 6 0 -3.204254 2.529784 1.300485 22 6 0 2.417779 -1.300073 2.383190 23 6 0 -5.695326 -0.787501 -1.100863 24 6 0 3.954256 -0.573953 0.498318 25 6 0 -2.799547 3.644634 -0.422008 26 6 0 5.152425 -0.726640 1.207261 27 6 0 3.990783 -0.017049 -0.785946 28 6 0 6.357910 -0.324118 0.655494 29 6 0 5.190859 0.386975 -1.349306 30 6 0 6.380037 0.235797 -0.627380 31 6 0 7.626275 0.652418 -1.204476 32 1 0 -1.530049 -1.997427 1.061947 33 1 0 -0.313466 1.081794 1.108070 34 1 0 -1.735779 0.429440 1.952776 35 1 0 -0.160514 -2.178893 -1.666710 36 1 0 -1.815202 -2.714685 -1.308032 37 1 0 -0.436353 -3.526932 -0.546331 38 1 0 -1.012989 1.183532 -1.365881 39 1 0 -2.758175 0.034139 -2.532320 40 1 0 -5.982966 -1.275864 0.984903 41 1 0 -5.163921 -0.272646 -3.113433 42 1 0 -3.613681 2.120688 2.212686 43 1 0 3.102710 -1.306877 3.218042 44 1 0 -2.867086 4.390579 -1.200659 45 1 0 5.152885 -1.174183 2.194841 46 1 0 3.064542 0.097223 -1.336310 47 1 0 7.280872 -0.447137 1.210452 48 1 0 5.210555 0.819821 -2.343013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599727 4.266360 6.292704 0.000000 5 N 5.073777 3.507209 6.083331 2.957228 0.000000 6 N 2.560109 5.326256 8.705821 3.094898 4.811225 7 N 5.960527 4.643847 6.400502 2.824450 1.353472 8 N 7.159355 4.714857 5.975913 4.773104 2.188169 9 N 9.347974 12.814228 15.748440 9.486945 11.059521 10 C 3.851016 2.891659 5.669537 1.406764 2.467394 11 C 2.834447 3.106910 6.372567 2.392343 3.829928 12 C 3.663070 2.940870 6.368567 2.407125 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920844 4.114526 6.398562 2.824129 5.019519 15 C 1.745011 4.151605 7.839122 3.014470 4.311983 16 C 5.234334 1.352219 3.588365 3.734407 3.369819 17 C 6.251443 3.613587 3.610516 2.746004 3.612741 18 C 2.534319 6.247264 9.963068 4.362961 5.656512 19 C 6.542723 2.333202 2.343813 4.864702 4.395333 20 C 7.400211 4.108172 2.353828 4.133954 4.586042 21 C 5.943032 3.577848 5.813131 4.189379 1.340465 22 C 1.715535 6.006722 10.147158 5.111138 5.868194 23 C 7.497855 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622261 11.115917 5.148986 6.607342 25 C 7.097804 5.189499 6.301251 4.032845 2.089274 26 C 4.705541 8.724345 12.422928 6.530712 7.789626 27 C 4.968968 8.021222 11.039778 4.836129 6.610088 28 C 6.079533 9.992593 13.521731 7.446642 8.795516 29 C 6.287216 9.382406 12.256665 6.008146 7.765927 30 C 6.759386 10.288723 13.447100 7.223092 8.785677 31 C 8.190409 11.681617 14.707691 8.451544 10.023967 32 H 2.775224 2.359726 6.080348 3.304500 4.075688 33 H 3.334297 3.904267 7.419157 2.568788 2.075252 34 H 3.346358 2.317429 6.386273 3.352882 2.059637 35 H 4.388044 4.965858 6.944826 2.534698 5.202589 36 H 4.787520 3.923933 5.467588 3.116690 5.151466 37 H 3.827490 4.628438 7.092630 3.850435 5.928582 38 H 5.212849 4.584348 6.350540 0.972470 2.488774 39 H 6.458629 4.491695 4.493296 2.328693 3.847233 40 H 6.949123 2.570430 2.608405 5.836232 5.085650 41 H 8.353039 5.191087 2.597650 4.752837 5.391545 42 H 5.823242 3.153858 5.825010 4.845581 2.128019 43 H 2.452409 6.815835 11.105903 6.150696 6.683690 44 H 8.043795 6.191534 6.756485 4.633569 3.130130 45 H 4.439173 8.714834 12.667203 7.041131 8.081998 46 H 4.898319 7.387789 10.111641 3.882523 5.892276 47 H 6.780115 10.858923 14.518252 8.493397 9.731966 48 H 7.108276 9.845930 12.367098 6.148691 8.027090 6 7 8 9 10 6 N 0.000000 7 N 5.130413 0.000000 8 N 6.980273 2.254773 0.000000 9 N 7.612600 10.698690 12.768810 0.000000 10 C 3.203520 2.980903 4.424094 10.334670 0.000000 11 C 2.491470 4.471305 5.864697 10.046304 1.558366 12 C 3.551499 2.430230 3.603360 10.354060 1.549000 13 C 4.652256 3.361873 4.203359 11.780548 1.536038 14 C 3.034563 5.407055 6.926106 10.128071 2.553835 15 C 1.297454 4.929528 6.487762 8.869615 2.547015 16 C 5.509522 4.205701 4.390071 12.886128 2.574283 17 C 5.475843 3.643989 4.509522 12.167823 2.548439 18 C 1.379295 6.027235 7.802878 6.864822 4.411318 19 C 6.842397 5.099847 4.860424 14.184481 3.864204 20 C 6.815352 4.634448 4.967491 13.524028 3.842684 21 C 6.049439 2.199937 1.323639 12.301733 3.533941 22 C 2.314179 6.502385 7.985311 7.766086 4.791726 23 C 7.380689 5.253374 5.111316 14.449863 4.328415 24 C 2.458250 6.739034 8.670088 5.389329 5.516187 25 C 6.440839 1.321879 1.355371 11.803518 4.085033 26 C 3.736045 7.974642 9.821666 4.831790 6.818995 27 C 2.841438 6.462318 8.566833 4.832301 5.547227 28 C 4.873873 8.821480 10.748220 3.509340 7.912320 29 C 4.224030 7.476192 9.610418 3.509752 6.841438 30 C 5.069689 8.600166 10.652778 2.595174 7.922890 31 C 6.470819 9.731217 11.799471 1.160001 9.244394 32 H 3.327965 4.961006 5.978792 10.940195 2.140744 33 H 2.964181 2.720436 4.198896 9.369014 2.164732 34 H 3.991404 3.305040 3.917086 10.998433 2.197746 35 H 2.808522 5.334669 7.110544 9.347435 2.830015 36 H 4.068645 5.512394 6.830453 11.091853 2.771330 37 H 3.274987 6.411619 7.883657 10.194415 3.500354 38 H 3.769552 1.992457 4.082282 9.653263 1.934936 39 H 5.247114 3.539388 4.825745 11.464116 2.713513 40 H 7.577891 5.922804 5.388329 15.027513 4.725740 41 H 7.554826 5.217770 5.568706 13.929970 4.711417 42 H 6.375460 3.227746 2.152861 12.897814 3.925030 43 H 3.356744 7.350513 8.732734 7.730684 5.807874 44 H 7.161976 2.101102 2.150413 12.002128 4.923946 45 H 4.091009 8.431145 10.131630 5.633759 7.126143 46 H 2.472607 5.647241 7.818188 5.649925 4.744655 47 H 5.836510 9.802494 11.669803 3.492126 8.900165 48 H 4.856450 7.560772 9.749209 3.492491 7.154476 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910930 3.075414 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166829 3.088445 1.393901 3.837524 4.492082 17 C 3.567255 3.638337 1.394849 3.628519 4.912768 18 C 3.672808 4.411997 5.890264 4.293292 2.217677 19 C 4.447711 4.387822 2.448947 4.860633 5.831853 20 C 4.744811 4.797878 2.438521 4.689568 6.168729 21 C 4.829819 2.528380 3.456445 6.032855 5.414216 22 C 3.915454 4.551350 6.182102 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193525 6.529443 24 C 4.941083 5.523967 7.021232 5.352799 3.585983 25 C 5.612395 3.475188 4.082790 6.531283 6.171788 26 C 6.160069 6.703443 8.326689 6.588509 4.722496 27 C 5.226073 5.710817 7.009154 5.442397 4.126575 28 C 7.353984 7.817168 9.424488 7.674120 5.972501 29 C 6.587463 6.981239 8.277665 6.710283 5.511264 30 C 7.538428 7.938899 9.403986 7.727841 6.302862 31 C 8.919136 9.262559 10.705733 9.041842 7.719960 32 H 1.093361 2.820314 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624642 34 H 2.746493 1.088993 2.863169 4.224694 3.072739 35 H 2.167598 4.191682 3.541378 1.090545 2.755717 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726278 38 H 3.224505 2.424311 2.713552 3.780874 3.754881 39 H 3.755005 3.880099 2.130443 3.634376 4.939088 40 H 5.160536 5.068034 3.424298 5.641050 6.474510 41 H 5.625923 5.705836 3.422496 5.392472 7.024419 42 H 4.988064 2.864140 3.752879 6.272102 5.569389 43 H 4.950297 5.421949 7.181673 5.813769 3.495943 44 H 6.467501 4.458298 4.880761 7.254569 7.021125 45 H 6.338524 6.921049 8.607438 6.861633 4.845919 46 H 4.583205 5.063682 6.148127 4.728075 3.726663 47 H 8.289259 8.742855 10.415735 8.629936 6.866035 48 H 7.054668 7.380787 8.513492 7.064900 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796807 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146247 6.839450 4.231983 4.779339 22 C 6.655695 7.280753 1.367527 8.011140 8.550963 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900721 7.769913 1.475711 9.254225 9.142749 25 C 4.684832 4.171939 7.311842 5.296249 4.834830 26 C 9.124265 9.134442 2.510007 10.489530 10.501684 27 C 8.074009 7.529426 2.484058 9.380449 8.907531 28 C 10.313606 10.123244 3.780473 11.671556 11.503343 29 C 9.392828 8.694986 3.763681 10.681043 10.061433 30 C 10.435255 9.928398 4.269683 11.759949 11.305612 31 C 11.783006 11.147785 5.704833 13.092680 12.514531 32 H 2.751528 3.851424 4.310060 3.981735 4.821665 33 H 4.138269 4.472275 3.620164 5.461277 5.724229 34 H 2.923651 4.159916 4.699428 4.202541 5.157464 35 H 4.563972 3.834152 4.110207 5.585832 4.990175 36 H 3.375087 3.006842 5.356553 4.162100 3.855513 37 H 4.556877 4.632060 4.321602 5.525389 5.585752 38 H 3.997447 2.872092 4.913254 5.045400 4.186475 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413923 4.632967 7.091070 4.060340 5.146427 43 H 7.573002 8.317818 2.212378 8.918190 9.575197 44 H 5.569300 4.710963 8.037669 6.064278 5.265053 45 H 9.262122 9.535482 2.740315 10.628008 10.875576 46 H 7.297128 6.558674 2.673346 8.561398 7.928417 47 H 11.252925 11.158226 4.654763 12.618533 12.536042 48 H 9.718196 8.765729 4.630848 10.952559 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888200 0.000000 23 C 4.793359 8.844423 0.000000 24 C 7.843528 2.537865 9.783528 0.000000 25 C 2.091330 7.716200 5.337621 8.016067 0.000000 26 C 8.969229 3.031489 11.090754 1.400543 9.219350 27 C 7.912529 3.763498 9.721804 1.400290 7.723273 28 C 9.999787 4.411582 12.189339 2.421708 10.038477 29 C 9.060405 4.946477 10.952175 2.422041 8.678641 30 C 10.041796 5.207871 12.127890 2.794155 9.794239 31 C 11.273850 6.619063 13.399595 4.229328 10.874896 32 H 4.832753 4.221058 4.846772 5.693994 5.970477 33 H 3.238881 3.841734 6.110488 4.618090 3.884570 34 H 2.644493 4.519791 5.146228 5.958083 4.136263 35 H 6.343520 4.880738 5.735006 4.918792 6.513620 36 H 6.019824 5.791750 4.337317 6.413446 6.495761 37 H 6.910558 4.656937 5.955567 5.393406 7.551921 38 H 3.704531 5.656323 5.087188 5.589053 3.184291 39 H 4.595392 7.261739 3.369126 7.389944 4.182201 40 H 4.722689 8.516356 2.161401 9.973858 6.027010 41 H 5.583600 9.420756 2.144272 9.812068 5.308401 42 H 1.080324 6.936078 4.875492 8.214245 3.150689 43 H 7.627240 1.079887 9.814690 2.942654 8.520802 44 H 3.135597 8.553203 5.900967 8.606034 1.080414 45 H 9.184825 2.744473 11.344376 2.162216 9.659713 46 H 7.222731 4.025596 8.807580 2.146609 6.914305 47 H 10.899910 5.074692 13.184830 3.404349 11.001016 48 H 9.327812 5.884773 11.093451 3.405005 8.708132 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149487 8.073727 7.527956 8.391101 33 H 5.758145 4.829215 6.832911 6.067871 6.966382 34 H 7.024220 6.363448 8.231560 7.673582 8.518285 35 H 6.212573 4.762623 7.163984 5.943199 7.049095 36 H 7.669866 6.423339 8.738993 7.662042 8.736737 37 H 6.492392 5.654753 7.606866 6.901374 7.786391 38 H 6.948535 5.178364 7.790322 6.254799 7.490021 39 H 8.782986 6.971433 9.664031 8.044325 9.336829 40 H 11.151145 10.207654 12.381904 11.535508 12.558998 41 H 11.193815 9.449398 12.122707 10.524671 11.819557 42 H 9.271610 8.449236 10.384341 9.654712 10.559033 43 H 2.929377 4.299332 4.257792 5.300016 5.282801 44 H 9.813081 8.162692 10.524933 8.998967 10.153824 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280804 3.311163 0.000000 34 H 9.882612 2.593373 1.778220 0.000000 35 H 8.298437 3.058451 4.284259 4.731336 0.000000 36 H 10.024450 2.492503 4.744050 4.530419 1.775871 37 H 9.105279 2.474291 4.898214 4.856637 1.774414 38 H 8.657079 4.034873 2.572958 3.479161 3.481826 39 H 10.487242 4.307471 4.508505 4.617103 3.520602 40 H 13.918445 4.511658 6.141413 4.677974 6.461228 41 H 12.964913 5.797731 6.571339 6.157236 5.546248 42 H 11.839316 4.756532 3.631927 2.540549 6.742439 43 H 6.622699 5.156362 4.672044 5.294023 5.938842 44 H 11.139322 6.907508 4.774857 5.187931 7.120442 45 H 4.583610 6.828088 6.012612 7.076997 6.644789 46 H 4.597285 5.590122 4.284310 5.828511 3.961169 47 H 2.675855 8.947502 7.747392 9.089523 8.164023 48 H 2.675816 8.060173 6.518698 8.176660 6.188543 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980325 4.815874 0.000000 39 H 3.153428 4.692146 2.393190 0.000000 40 H 4.969710 6.178746 6.022914 4.948357 0.000000 41 H 4.520724 6.287312 4.733353 2.493877 4.298097 42 H 6.245864 7.042954 4.521947 5.253633 4.319437 43 H 6.830310 5.623533 6.644808 8.319553 9.356142 44 H 7.183506 8.308044 3.708116 4.556726 6.825977 45 H 7.949686 6.655001 7.500371 9.294674 11.201851 46 H 5.632010 5.100475 4.219858 5.944616 9.440912 47 H 9.706859 8.492761 8.836555 10.724851 13.291617 48 H 7.932540 7.349143 6.310275 8.009607 11.864310 41 42 43 44 45 41 H 0.000000 42 H 6.041427 0.000000 43 H 10.463957 7.607158 0.000000 44 H 5.538937 4.166622 9.360790 0.000000 45 H 11.637312 9.365317 2.295161 10.335179 0.000000 46 H 8.426303 7.828694 4.766034 7.323627 4.294959 47 H 13.175709 11.237859 4.714511 11.497739 2.454781 48 H 10.460248 10.015677 6.315948 8.905255 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969180101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548021682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1296 819. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000003564 -0.000002288 2 9 0.000000404 -0.000002278 -0.000000370 3 9 -0.000000377 0.000002022 0.000000466 4 8 -0.000000243 0.000001756 0.000000649 5 7 0.000000066 -0.000000923 0.000003228 6 7 0.000000026 -0.000000375 -0.000001695 7 7 0.000000091 0.000000643 0.000004261 8 7 0.000000246 -0.000000772 0.000005770 9 7 -0.000000311 0.000001935 -0.000000600 10 6 -0.000000107 0.000000222 0.000000190 11 6 -0.000000031 -0.000000370 -0.000001813 12 6 0.000000282 -0.000001323 0.000001490 13 6 -0.000000153 0.000000675 0.000000307 14 6 -0.000000275 0.000001182 -0.000003098 15 6 0.000000239 -0.000001168 -0.000001877 16 6 0.000000127 -0.000000530 -0.000000114 17 6 -0.000000391 0.000002419 0.000000616 18 6 0.000000169 -0.000001587 -0.000001772 19 6 0.000000011 -0.000000164 0.000000001 20 6 -0.000000503 0.000002889 0.000000671 21 6 0.000000476 -0.000001771 0.000004319 22 6 0.000000504 -0.000003274 -0.000002122 23 6 -0.000000224 0.000001565 0.000000475 24 6 0.000000115 -0.000000813 -0.000001579 25 6 0.000000035 0.000000535 0.000005470 26 6 0.000000329 -0.000001759 -0.000002025 27 6 -0.000000176 0.000000896 -0.000000878 28 6 0.000000142 -0.000001003 -0.000001918 29 6 -0.000000145 0.000001565 -0.000000529 30 6 -0.000000049 0.000000638 -0.000001091 31 6 -0.000000471 0.000001296 -0.000000702 32 1 0.000000187 -0.000001431 -0.000002157 33 1 0.000000312 -0.000001487 0.000001634 34 1 0.000000472 -0.000002588 0.000001090 35 1 -0.000000444 0.000002189 -0.000002740 36 1 -0.000000364 0.000001756 -0.000003059 37 1 -0.000000210 0.000000708 -0.000004470 38 1 -0.000000241 0.000001789 0.000001937 39 1 -0.000000615 0.000003409 0.000000809 40 1 0.000000212 -0.000001176 -0.000000186 41 1 -0.000000729 0.000004255 0.000000956 42 1 0.000000558 -0.000002873 0.000003755 43 1 0.000000705 -0.000004401 -0.000002365 44 1 -0.000000158 0.000001658 0.000006616 45 1 0.000000473 -0.000003060 -0.000002612 46 1 -0.000000321 0.000001619 -0.000000487 47 1 0.000000249 -0.000001816 -0.000002155 48 1 -0.000000528 0.000002884 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006616 RMS 0.000001824 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 0.000000052 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 4.09D-12 DEPred=-1.52D-11 R=-2.70D-01 Trust test=-2.70D-01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.30826079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 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-0.00000 -3.13068 D102 0.02398 -0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00930 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00616 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.017779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700871 2.596250 2 9 0 -3.549681 -1.000763 1.766261 3 9 0 -6.991780 -0.957092 -1.399319 4 8 0 -0.814822 0.236806 -1.265372 5 7 0 -2.119599 2.019195 0.700801 6 7 0 1.555883 -1.052517 0.249818 7 7 0 -1.849200 2.725850 -0.421433 8 7 0 -3.659207 3.572159 0.623382 9 7 0 8.633522 0.989610 -1.670704 10 6 0 -1.514225 -0.222231 -0.134397 11 6 0 -0.878655 -1.580642 0.289013 12 6 0 -1.367570 0.817615 1.004292 13 6 0 -2.998774 -0.433030 -0.467702 14 6 0 -0.818991 -2.561762 -0.886274 15 6 0 0.489610 -1.408106 0.897898 16 6 0 -3.943031 -0.806601 0.487170 17 6 0 -3.470910 -0.247069 -1.766975 18 6 0 2.659178 -0.984087 1.074750 19 6 0 -5.286093 -0.989008 0.207874 20 6 0 -4.810038 -0.419436 -2.100345 21 6 0 -3.204273 2.529774 1.300499 22 6 0 2.417781 -1.300070 2.383189 23 6 0 -5.695321 -0.787505 -1.100875 24 6 0 3.954261 -0.573954 0.498316 25 6 0 -2.799566 3.644636 -0.421987 26 6 0 5.152425 -0.726607 1.207274 27 6 0 3.990793 -0.017090 -0.785966 28 6 0 6.357911 -0.324093 0.655504 29 6 0 5.190871 0.386926 -1.349328 30 6 0 6.380044 0.235781 -0.627388 31 6 0 7.626283 0.652393 -1.204488 32 1 0 -1.530046 -1.997423 1.061943 33 1 0 -0.313475 1.081801 1.108085 34 1 0 -1.735786 0.429436 1.952785 35 1 0 -0.160512 -2.178871 -1.666716 36 1 0 -1.815197 -2.714672 -1.308038 37 1 0 -0.436342 -3.526916 -0.546343 38 1 0 -1.012991 1.183551 -1.365865 39 1 0 -2.758170 0.034153 -2.532318 40 1 0 -5.982967 -1.275877 0.984889 41 1 0 -5.163911 -0.272642 -3.113441 42 1 0 -3.613701 2.120670 2.212696 43 1 0 3.102712 -1.306880 3.218041 44 1 0 -2.867107 4.390584 -1.200635 45 1 0 5.152882 -1.174116 2.194869 46 1 0 3.064556 0.097156 -1.336341 47 1 0 7.280870 -0.447085 1.210473 48 1 0 5.210571 0.819739 -2.343050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447648 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599723 4.266360 6.292706 0.000000 5 N 5.073777 3.507205 6.083333 2.957227 0.000000 6 N 2.560109 5.326261 8.705820 3.094898 4.811234 7 N 5.960526 4.643843 6.400504 2.824449 1.353472 8 N 7.159356 4.714847 5.975908 4.773102 2.188169 9 N 9.347975 12.814240 15.748440 9.486949 11.059552 10 C 3.851015 2.891658 5.669537 1.406764 2.467392 11 C 2.834448 3.106911 6.372565 2.392343 3.829927 12 C 3.663069 2.940868 6.368569 2.407124 1.449637 13 C 5.014884 2.369896 4.133600 2.419629 2.855128 14 C 3.920845 4.114526 6.398555 2.824130 5.019517 15 C 1.745011 4.151609 7.839121 3.014467 4.311985 16 C 5.234338 1.352219 3.588365 3.734407 3.369817 17 C 6.251442 3.613587 3.610516 2.746005 3.612743 18 C 2.534319 6.247271 9.963069 4.362960 5.656523 19 C 6.542727 2.333202 2.343813 4.864703 4.395332 20 C 7.400211 4.108172 2.353828 4.133955 4.586044 21 C 5.943033 3.577839 5.813129 4.189377 1.340465 22 C 1.715535 6.006728 10.147159 5.111135 5.868200 23 C 7.497857 3.587439 1.341132 4.989544 4.889723 24 C 3.981577 7.622269 11.115917 5.148988 6.607359 25 C 7.097804 5.189492 6.301249 4.032842 2.089274 26 C 4.705541 8.724349 12.422929 6.530710 7.789626 27 C 4.968970 8.021236 11.039779 4.836138 6.610131 28 C 6.079534 9.992599 13.521732 7.446641 8.795523 29 C 6.287218 9.382420 12.256666 6.008155 7.765971 30 C 6.759388 10.288733 13.447100 7.223096 8.785704 31 C 8.190410 11.681628 14.707690 8.451548 10.023995 32 H 2.775225 2.359729 6.080348 3.304500 4.075686 33 H 3.334296 3.904267 7.419159 2.568787 2.075252 34 H 3.346359 2.317429 6.386277 3.352882 2.059638 35 H 4.388046 4.965857 6.944816 2.534697 5.202587 36 H 4.787519 3.923930 5.467580 3.116695 5.151465 37 H 3.827490 4.628440 7.092625 3.850435 5.928581 38 H 5.212846 4.584347 6.350543 0.972470 2.488774 39 H 6.458628 4.491695 4.493296 2.328696 3.847236 40 H 6.949128 2.570430 2.608405 5.836232 5.085648 41 H 8.353039 5.191087 2.597651 4.752839 5.391548 42 H 5.823244 3.153846 5.825006 4.845578 2.128019 43 H 2.452407 6.815842 11.105906 6.150694 6.683697 44 H 8.043795 6.191526 6.756482 4.633567 3.130130 45 H 4.439173 8.714835 12.667205 7.041126 8.081983 46 H 4.898322 7.387807 10.111642 3.882539 5.892338 47 H 6.780115 10.858926 14.518252 8.493393 9.731963 48 H 7.108278 9.845947 12.367099 6.148704 8.027149 6 7 8 9 10 6 N 0.000000 7 N 5.130421 0.000000 8 N 6.980282 2.254773 0.000000 9 N 7.612599 10.698722 12.768851 0.000000 10 C 3.203523 2.980902 4.424090 10.334678 0.000000 11 C 2.491470 4.471304 5.864693 10.046302 1.558366 12 C 3.551507 2.430230 3.603360 10.354082 1.549000 13 C 4.652257 3.361872 4.203353 11.780553 1.536038 14 C 3.034559 5.407055 6.926101 10.128058 2.553835 15 C 1.297454 4.929529 6.487764 8.869614 2.547016 16 C 5.509525 4.205698 4.390063 12.886135 2.574282 17 C 5.475842 3.643991 4.509519 12.167823 2.548439 18 C 1.379295 6.027244 7.802890 6.864822 4.411322 19 C 6.842399 5.099846 4.860416 14.184486 3.864205 20 C 6.815351 4.634450 4.967487 13.524027 3.842684 21 C 6.049448 2.199937 1.323639 12.301770 3.533938 22 C 2.314179 6.502389 7.985319 7.766088 4.791727 23 C 7.380688 5.253376 5.111311 14.449865 4.328415 24 C 2.458250 6.739050 8.670109 5.389329 5.516192 25 C 6.440846 1.321879 1.355371 11.803557 4.085030 26 C 3.736048 7.974640 9.821668 4.831790 6.818995 27 C 2.841434 6.462362 8.566882 4.832301 5.547239 28 C 4.873875 8.821485 10.748230 3.509339 7.912322 29 C 4.224027 7.476238 9.610471 3.509752 6.841450 30 C 5.069688 8.600192 10.652812 2.595174 7.922898 31 C 6.470818 9.731247 11.799509 1.160002 9.244401 32 H 3.327965 4.961005 5.978788 10.940194 2.140744 33 H 2.964193 2.720435 4.198897 9.369041 2.164732 34 H 3.991412 3.305040 3.917086 10.998455 2.197746 35 H 2.808520 5.334667 7.110538 9.347423 2.830014 36 H 4.068642 5.512395 6.830446 11.091842 2.771331 37 H 3.274978 6.411618 7.883653 10.194392 3.500353 38 H 3.769555 1.992456 4.082280 9.653276 1.934936 39 H 5.247112 3.539392 4.825743 11.464114 2.713514 40 H 7.577894 5.922802 5.388320 15.027520 4.725740 41 H 7.554823 5.217774 5.568705 13.929965 4.711417 42 H 6.375469 3.227746 2.152861 12.897851 3.925026 43 H 3.356744 7.350518 8.732744 7.730689 5.807875 44 H 7.161983 2.101102 2.150413 12.002168 4.923943 45 H 4.091016 8.431127 10.131614 5.633757 7.126141 46 H 2.472599 5.647308 7.818257 5.649925 4.744673 47 H 5.836513 9.802489 11.669801 3.492126 8.900165 48 H 4.856445 7.560835 9.749281 3.492491 7.154491 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075411 0.000000 15 C 1.507534 2.900737 3.870977 2.495321 0.000000 16 C 3.166829 3.088445 1.393901 3.837521 4.492084 17 C 3.567253 3.638339 1.394849 3.628514 4.912767 18 C 3.672808 4.412006 5.890267 4.293289 2.217677 19 C 4.447710 4.387823 2.448947 4.860629 5.831854 20 C 4.744808 4.797880 2.438521 4.689561 6.168728 21 C 4.829816 2.528380 3.456440 6.032850 5.414218 22 C 3.915454 4.551355 6.182103 4.770529 2.436309 23 C 5.075542 5.073221 2.792477 5.193519 6.529442 24 C 4.941083 5.523980 7.021235 5.352793 3.585983 25 C 5.612392 3.475187 4.082785 6.531279 6.171788 26 C 6.160073 6.703444 8.326690 6.588515 4.722498 27 C 5.226069 5.710851 7.009162 5.442374 4.126573 28 C 7.353986 7.817174 9.424490 7.674122 5.972503 29 C 6.587460 6.981272 8.277673 6.710261 5.511262 30 C 7.538428 7.938919 9.403990 7.727831 6.302862 31 C 8.919134 9.262580 10.705738 9.041830 7.719959 32 H 1.093361 2.820313 2.635204 2.149332 2.110265 33 H 2.842343 1.091642 3.462463 4.184324 2.624645 34 H 2.746493 1.088993 2.863170 4.224694 3.072741 35 H 2.167598 4.191682 3.541373 1.090545 2.755718 36 H 2.171107 4.245503 2.704239 1.092562 3.447521 37 H 2.163664 4.706018 4.018006 1.092473 2.726275 38 H 3.224505 2.424310 2.713552 3.780874 3.754879 39 H 3.755004 3.880102 2.130444 3.634371 4.939086 40 H 5.160536 5.068035 3.424298 5.641046 6.474512 41 H 5.625921 5.705838 3.422496 5.392465 7.024416 42 H 4.988060 2.864140 3.752873 6.272096 5.569391 43 H 4.950296 5.421954 7.181675 5.813767 3.495942 44 H 6.467498 4.458298 4.880756 7.254565 7.021125 45 H 6.338531 6.921037 8.607437 6.861651 4.845924 46 H 4.583197 5.063731 6.148138 4.728038 3.726659 47 H 8.289263 8.742853 10.415735 8.629945 6.866037 48 H 7.054662 7.380829 8.513501 7.064868 6.144470 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630680 6.796806 0.000000 19 C 1.383869 2.783054 7.992423 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512644 4.146245 6.839462 4.231977 4.779337 22 C 6.655699 7.280752 1.367527 8.011143 8.550962 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900726 7.769914 1.475711 9.254229 9.142748 25 C 4.684825 4.171937 7.311852 5.296243 4.834828 26 C 9.124268 9.134441 2.510007 10.489533 10.501684 27 C 8.074018 7.529428 2.484058 9.380456 8.907531 28 C 10.313610 10.123243 3.780474 11.671559 11.503342 29 C 9.392837 8.694988 3.763681 10.681050 10.061432 30 C 10.435261 9.928399 4.269683 11.759954 11.305611 31 C 11.783013 11.147785 5.704833 13.092685 12.514530 32 H 2.751530 3.851424 4.310060 3.981735 4.821665 33 H 4.138270 4.472277 3.620176 5.461278 5.724230 34 H 2.923653 4.159919 4.699437 4.202543 5.157467 35 H 4.563968 3.834143 4.110206 5.585825 4.990164 36 H 3.375083 3.006838 5.356550 4.162094 3.855507 37 H 4.556877 4.632056 4.321593 5.525387 5.585747 38 H 3.997447 2.872095 4.913256 5.045401 4.186478 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647537 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413915 4.632964 7.091083 4.060332 5.146424 43 H 7.573007 8.317818 2.212378 8.918194 9.575197 44 H 5.569294 4.710960 8.037680 6.064272 5.265050 45 H 9.262123 9.535481 2.740316 10.628010 10.875577 46 H 7.297140 6.558678 2.673346 8.561407 7.928418 47 H 11.252927 11.158224 4.654763 12.618535 12.536041 48 H 9.718208 8.765732 4.630848 10.952567 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888208 0.000000 23 C 4.793356 8.844425 0.000000 24 C 7.843547 2.537865 9.783529 0.000000 25 C 2.091331 7.716206 5.337618 8.016086 0.000000 26 C 8.969231 3.031487 11.090755 1.400543 9.219350 27 C 7.912574 3.763502 9.721807 1.400290 7.723322 28 C 9.999796 4.411581 12.189340 2.421708 10.038484 29 C 9.060453 4.946480 10.952177 2.422041 8.678693 30 C 10.041827 5.207873 12.127891 2.794156 9.794270 31 C 11.273884 6.619065 13.399596 4.229328 10.874932 32 H 4.832749 4.221058 4.846772 5.693994 5.970474 33 H 3.238882 3.841740 6.110489 4.618107 3.884570 34 H 2.644494 4.519797 5.146232 5.958096 4.136263 35 H 6.343515 4.880739 5.734997 4.918787 6.513615 36 H 6.019818 5.791749 4.337309 6.413441 6.495757 37 H 6.910554 4.656933 5.955563 5.393394 7.551917 38 H 3.704529 5.656322 5.087190 5.589059 3.184289 39 H 4.595391 7.261737 3.369126 7.389943 4.182200 40 H 4.722682 8.516360 2.161401 9.973863 6.027004 41 H 5.583600 9.420754 2.144272 9.812066 5.308400 42 H 1.080324 6.936087 4.875487 8.214265 3.150689 43 H 7.627250 1.079887 9.814692 2.942656 8.520810 44 H 3.135597 8.553209 5.900963 8.606052 1.080414 45 H 9.184810 2.744468 11.344377 2.162216 9.659696 46 H 7.222796 4.025601 8.807584 2.146609 6.914375 47 H 10.899908 5.074690 13.184830 3.404349 11.001013 48 H 9.327876 5.884777 11.093454 3.405005 8.708204 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803787 6.149484 8.073729 7.527953 8.391101 33 H 5.758146 4.829257 6.832917 6.067912 6.966406 34 H 7.024221 6.363478 8.231566 7.673613 8.518304 35 H 6.212582 4.762599 7.163989 5.943176 7.049086 36 H 7.669872 6.423319 8.738996 7.662023 8.736729 37 H 6.492397 5.654717 7.606865 6.901338 7.786372 38 H 6.948532 5.178386 7.790321 6.254820 7.490032 39 H 8.782984 6.971433 9.664030 8.044324 9.336828 40 H 11.151148 10.207662 12.381908 11.535516 12.559004 41 H 11.193813 9.449395 12.122705 10.524667 11.819554 42 H 9.271614 8.449280 10.384352 9.654759 10.559064 43 H 2.929373 4.299339 4.257791 5.300024 5.282806 44 H 9.813081 8.162741 10.524941 8.999021 10.153856 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280830 3.311163 0.000000 34 H 9.882632 2.593372 1.778220 0.000000 35 H 8.298426 3.058451 4.284262 4.731336 0.000000 36 H 10.024439 2.492501 4.744052 4.530418 1.775870 37 H 9.105257 2.474292 4.898215 4.856637 1.774414 38 H 8.657090 4.034873 2.572956 3.479161 3.481826 39 H 10.487240 4.307470 4.508507 4.617106 3.520592 40 H 13.918451 4.511659 6.141414 4.677976 6.461222 41 H 12.964908 5.797730 6.571341 6.157239 5.546236 42 H 11.839350 4.756526 3.631929 2.540549 6.742433 43 H 6.622704 5.156361 4.672050 5.294028 5.938842 44 H 11.139359 6.907505 4.774857 5.187931 7.120437 45 H 4.583610 6.828095 6.012597 7.076986 6.644811 46 H 4.597284 5.590116 4.284372 5.828555 3.961125 47 H 2.675855 8.947505 7.747390 9.089521 8.164034 48 H 2.675816 8.060168 6.518749 8.176699 6.188507 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980329 4.815874 0.000000 39 H 3.153427 4.692142 2.393194 0.000000 40 H 4.969703 6.178745 6.022914 4.948357 0.000000 41 H 4.520717 6.287305 4.733356 2.493876 4.298097 42 H 6.245856 7.042949 4.521945 5.253632 4.319428 43 H 6.830307 5.623527 6.644807 8.319552 9.356147 44 H 7.183503 8.308040 3.708114 4.556725 6.825970 45 H 7.949703 6.655023 7.500360 9.294673 11.201854 46 H 5.631977 5.100421 4.219895 5.944617 9.440922 47 H 9.706867 8.492769 8.836550 10.724849 13.291619 48 H 7.932511 7.349095 6.310307 8.009607 11.864319 41 42 43 44 45 41 H 0.000000 42 H 6.041426 0.000000 43 H 10.463956 7.607169 0.000000 44 H 5.538936 4.166622 9.360798 0.000000 45 H 11.637312 9.365303 2.295148 10.335161 0.000000 46 H 8.426299 7.828754 4.766044 7.323699 4.294960 47 H 13.175706 11.237860 4.714507 11.497735 2.454779 48 H 10.460243 10.015739 6.315957 8.905331 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627137 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8965230020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544071559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000003340 -0.000002515 2 9 0.000000362 -0.000002264 -0.000000394 3 9 -0.000000344 0.000002052 0.000000495 4 8 -0.000000387 0.000001584 0.000000559 5 7 0.000000250 -0.000000958 0.000003492 6 7 -0.000000013 -0.000000584 -0.000001465 7 7 0.000000020 0.000000473 0.000003742 8 7 0.000000500 -0.000000924 0.000005615 9 7 -0.000000571 0.000001942 -0.000000485 10 6 0.000000125 0.000000013 0.000000274 11 6 0.000000145 -0.000000327 -0.000001694 12 6 0.000000319 -0.000001451 0.000001434 13 6 -0.000000071 0.000000722 0.000000018 14 6 -0.000000269 0.000001107 -0.000003159 15 6 0.000000125 -0.000001366 -0.000001820 16 6 0.000000147 -0.000000625 0.000000232 17 6 -0.000000434 0.000002443 0.000000578 18 6 0.000000301 -0.000001378 -0.000001891 19 6 -0.000000066 -0.000000134 -0.000000009 20 6 -0.000000506 0.000002875 0.000000718 21 6 0.000000199 -0.000001338 0.000004136 22 6 0.000000637 -0.000003326 -0.000002154 23 6 -0.000000240 0.000001625 0.000000338 24 6 0.000000184 -0.000000850 -0.000001568 25 6 -0.000000224 0.000000746 0.000006081 26 6 0.000000198 -0.000001856 -0.000002177 27 6 -0.000000210 0.000000990 -0.000000787 28 6 0.000000024 -0.000001303 -0.000001567 29 6 -0.000000546 0.000001677 -0.000000556 30 6 -0.000000267 0.000000644 -0.000001056 31 6 0.000000343 0.000001479 -0.000001049 32 1 0.000000240 -0.000001394 -0.000002186 33 1 0.000000303 -0.000001484 0.000001637 34 1 0.000000436 -0.000002551 0.000001094 35 1 -0.000000455 0.000002176 -0.000002701 36 1 -0.000000396 0.000001746 -0.000003086 37 1 -0.000000231 0.000000700 -0.000004484 38 1 -0.000000298 0.000001899 0.000001908 39 1 -0.000000515 0.000003406 0.000000817 40 1 0.000000210 -0.000001167 -0.000000163 41 1 -0.000000733 0.000004253 0.000000980 42 1 0.000000591 -0.000002830 0.000003821 43 1 0.000000778 -0.000004369 -0.000002319 44 1 -0.000000115 0.000001593 0.000006638 45 1 0.000000504 -0.000003201 -0.000002669 46 1 -0.000000282 0.000001734 -0.000000427 47 1 0.000000357 -0.000001921 -0.000002206 48 1 -0.000000499 0.000003064 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000659 RMS 0.000000128 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 8.64D-12 DEPred=-2.02D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.83328267D-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= 2.70540817D-03 Quartic linear search produced a step of -0.47990. Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 -0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 0.00000 -0.00000 1.79221 A8 1.79125 0.00000 -0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 0.00000 -0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 -0.00000 0.00000 0.00000 1.85602 A18 1.92598 0.00000 0.00000 -0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 -0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 -0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 0.00000 2.03145 A30 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 -0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 0.00000 2.07391 A47 2.20541 -0.00000 -0.00000 0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 -0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 -0.00000 0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 -0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 -0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 -0.00000 0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 -0.00000 0.00000 2.11084 A59 2.25130 -0.00000 -0.00000 0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 -0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 -0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A64 2.08481 0.00000 -0.00000 0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 -0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 0.00000 2.15691 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 -0.00000 0.00000 -0.00000 2.10183 A71 2.07405 -0.00000 0.00000 -0.00000 0.00000 2.07405 A72 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 0.00000 -0.00000 0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 0.00000 0.00000 2.08851 A76 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A77 2.09567 -0.00000 -0.00000 0.00000 -0.00000 2.09567 A78 2.08823 -0.00000 -0.00000 0.00000 0.00000 2.08823 A79 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A80 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 A85 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03745 0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02398 D103 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11923 0.00000 0.00000 -0.00000 0.00000 -3.11923 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 0.00000 0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 0.00000 0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 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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 0.000021 0.000004 NO Predicted change in Energy=-4.201016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700901 2.596244 2 9 0 -3.549678 -1.000739 1.766269 3 9 0 -6.991787 -0.957079 -1.399301 4 8 0 -0.814824 0.236788 -1.265385 5 7 0 -2.119583 2.019194 0.700787 6 7 0 1.555878 -1.052522 0.249818 7 7 0 -1.849190 2.725840 -0.421454 8 7 0 -3.659179 3.572170 0.623375 9 7 0 8.633509 0.989658 -1.670684 10 6 0 -1.514224 -0.222240 -0.134404 11 6 0 -0.878658 -1.580651 0.289011 12 6 0 -1.367558 0.817612 1.004279 13 6 0 -2.998775 -0.433033 -0.467702 14 6 0 -0.818998 -2.561775 -0.886273 15 6 0 0.489607 -1.408118 0.897895 16 6 0 -3.943031 -0.806588 0.487178 17 6 0 -3.470914 -0.247083 -1.766975 18 6 0 2.659175 -0.984100 1.074748 19 6 0 -5.286095 -0.988989 0.207888 20 6 0 -4.810044 -0.419445 -2.100339 21 6 0 -3.204247 2.529785 1.300493 22 6 0 2.417780 -1.300100 2.383184 23 6 0 -5.695326 -0.787498 -1.100862 24 6 0 3.954256 -0.573957 0.498318 25 6 0 -2.799548 3.644635 -0.422003 26 6 0 5.152421 -0.726619 1.207271 27 6 0 3.990785 -0.017072 -0.785955 28 6 0 6.357905 -0.324093 0.655505 29 6 0 5.190860 0.386957 -1.349312 30 6 0 6.380035 0.235803 -0.627378 31 6 0 7.626272 0.652429 -1.204472 32 1 0 -1.530051 -1.997428 1.061942 33 1 0 -0.313461 1.081794 1.108064 34 1 0 -1.735770 0.429440 1.952776 35 1 0 -0.160522 -2.178886 -1.666719 36 1 0 -1.815206 -2.714687 -1.308033 37 1 0 -0.436349 -3.526928 -0.546340 38 1 0 -1.012991 1.183533 -1.365884 39 1 0 -2.758174 0.034127 -2.532323 40 1 0 -5.982969 -1.275844 0.984908 41 1 0 -5.163919 -0.272660 -3.113436 42 1 0 -3.613669 2.120690 2.212696 43 1 0 3.102713 -1.306918 3.218035 44 1 0 -2.867091 4.390579 -1.200654 45 1 0 5.152881 -1.174144 2.194859 46 1 0 3.064546 0.097182 -1.336326 47 1 0 7.280866 -0.447093 1.210471 48 1 0 5.210557 0.819789 -2.343026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447651 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599734 4.266360 6.292704 0.000000 5 N 5.073792 3.507195 6.083333 2.957229 0.000000 6 N 2.560109 5.326257 8.705819 3.094897 4.811219 7 N 5.960544 4.643833 6.400499 2.824450 1.353472 8 N 7.159369 4.714838 5.975918 4.773107 2.188169 9 N 9.347975 12.814225 15.748438 9.486942 11.059512 10 C 3.851023 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106918 6.372565 2.392343 3.829927 12 C 3.663083 2.940864 6.368570 2.407124 1.449637 13 C 5.014888 2.369897 4.133600 2.419628 2.855129 14 C 3.920838 4.114539 6.398560 2.824128 5.019518 15 C 1.745011 4.151609 7.839120 3.014471 4.311983 16 C 5.234339 1.352219 3.588365 3.734407 3.369812 17 C 6.251444 3.613587 3.610516 2.746004 3.612749 18 C 2.534319 6.247267 9.963068 4.362965 5.656515 19 C 6.542726 2.333202 2.343813 4.864702 4.395328 20 C 7.400211 4.108172 2.353828 4.133954 4.586049 21 C 5.943044 3.577830 5.813138 4.189381 1.340465 22 C 1.715535 6.006727 10.147158 5.111146 5.868206 23 C 7.497856 3.587439 1.341132 4.989543 4.889723 24 C 3.981577 7.622262 11.115916 5.148988 6.607341 25 C 7.097820 5.189482 6.301250 4.032846 2.089274 26 C 4.705541 8.724343 12.422927 6.530712 7.789613 27 C 4.968969 8.021224 11.039778 4.836132 6.610097 28 C 6.079534 9.992590 13.521730 7.446640 8.795502 29 C 6.287217 9.382407 12.256664 6.008147 7.765931 30 C 6.759387 10.288721 13.447099 7.223091 8.785671 31 C 8.190410 11.681615 14.707689 8.451542 10.023959 32 H 2.775223 2.359737 6.080345 3.304500 4.075688 33 H 3.334317 3.904264 7.419159 2.568786 2.075252 34 H 3.346368 2.317425 6.386280 3.352882 2.059638 35 H 4.388043 4.965865 6.944819 2.534691 5.202584 36 H 4.787512 3.923945 5.467587 3.116695 5.151469 37 H 3.827476 4.628457 7.092633 3.850432 5.928582 38 H 5.212862 4.584344 6.350539 0.972470 2.488775 39 H 6.458630 4.491695 4.493296 2.328694 3.847245 40 H 6.949127 2.570430 2.608405 5.836231 5.085641 41 H 8.353038 5.191087 2.597651 4.752837 5.391555 42 H 5.823252 3.153840 5.825020 4.845583 2.128019 43 H 2.452408 6.815841 11.105905 6.150706 6.683707 44 H 8.043813 6.191516 6.756480 4.633571 3.130130 45 H 4.439173 8.714832 12.667204 7.041130 8.081980 46 H 4.898321 7.387793 10.111641 3.882529 5.892296 47 H 6.780115 10.858919 14.518251 8.493394 9.731947 48 H 7.108277 9.845931 12.367097 6.148692 8.027100 6 7 8 9 10 6 N 0.000000 7 N 5.130411 0.000000 8 N 6.980268 2.254773 0.000000 9 N 7.612600 10.698685 12.768799 0.000000 10 C 3.203517 2.980902 4.424094 10.334667 0.000000 11 C 2.491471 4.471304 5.864696 10.046304 1.558366 12 C 3.551492 2.430230 3.603360 10.354050 1.549000 13 C 4.652254 3.361869 4.203360 11.780545 1.536038 14 C 3.034565 5.407054 6.926106 10.128073 2.553835 15 C 1.297454 4.929530 6.487763 8.869615 2.547016 16 C 5.509522 4.205691 4.390062 12.886125 2.574283 17 C 5.475840 3.643993 4.509535 12.167820 2.548439 18 C 1.379296 6.027241 7.802880 6.864822 4.411320 19 C 6.842397 5.099838 4.860418 14.184479 3.864205 20 C 6.815349 4.634451 4.967505 13.524026 3.842684 21 C 6.049433 2.199937 1.323639 12.301721 3.533942 22 C 2.314179 6.502402 7.985323 7.766087 4.791731 23 C 7.380687 5.253371 5.111320 14.449861 4.328415 24 C 2.458250 6.739037 8.670086 5.389329 5.516187 25 C 6.440836 1.321879 1.355371 11.803512 4.085032 26 C 3.736048 7.974634 9.821651 4.831790 6.818992 27 C 2.841435 6.462332 8.566844 4.832302 5.547228 28 C 4.873875 8.821471 10.748203 3.509340 7.912317 29 C 4.224027 7.476202 9.610424 3.509752 6.841438 30 C 5.069688 8.600165 10.652772 2.595174 7.922888 31 C 6.470819 9.731214 11.799462 1.160001 9.244391 32 H 3.327965 4.961005 5.978792 10.940195 2.140744 33 H 2.964173 2.720437 4.198895 9.369002 2.164731 34 H 3.991394 3.305040 3.917086 10.998420 2.197746 35 H 2.808530 5.334663 7.110540 9.347442 2.830011 36 H 4.068648 5.512397 6.830458 11.091859 2.771334 37 H 3.274984 6.411617 7.883659 10.194411 3.500354 38 H 3.769552 1.992458 4.082285 9.653261 1.934936 39 H 5.247110 3.539399 4.825764 11.464113 2.713513 40 H 7.577892 5.922792 5.388316 15.027511 4.725740 41 H 7.554822 5.217777 5.568726 13.929968 4.711417 42 H 6.375452 3.227746 2.152861 12.897800 3.925031 43 H 3.356744 7.350535 8.732751 7.730688 5.807881 44 H 7.161975 2.101102 2.150413 12.002125 4.923946 45 H 4.091015 8.431131 10.131607 5.633758 7.126140 46 H 2.472600 5.647268 7.818212 5.649925 4.744659 47 H 5.836513 9.802479 11.669778 3.492126 8.900160 48 H 4.856446 7.560787 9.749223 3.492492 7.154476 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166832 3.088444 1.393901 3.837530 4.492083 17 C 3.567250 3.638341 1.394849 3.628511 4.912765 18 C 3.672809 4.411996 5.890265 4.293292 2.217677 19 C 4.447712 4.387822 2.448947 4.860638 5.831854 20 C 4.744806 4.797882 2.438521 4.689560 6.168726 21 C 4.829818 2.528380 3.456447 6.032856 5.414215 22 C 3.915454 4.551359 6.182105 4.770526 2.436309 23 C 5.075542 5.073222 2.792477 5.193523 6.529441 24 C 4.941083 5.523962 7.021231 5.352800 3.585983 25 C 5.612394 3.475188 4.082787 6.531282 6.171790 26 C 6.160073 6.703431 8.326687 6.588519 4.722498 27 C 5.226070 5.710820 7.009155 5.442388 4.126573 28 C 7.353986 7.817155 9.424485 7.674128 5.972503 29 C 6.587460 6.981239 8.277665 6.710277 5.511262 30 C 7.538428 7.938891 9.403984 7.727843 6.302862 31 C 8.919135 9.262550 10.705731 9.041844 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842343 1.091642 3.462463 4.184322 2.624644 34 H 2.746493 1.088993 2.863172 4.224694 3.072735 35 H 2.167598 4.191678 3.541373 1.090545 2.755720 36 H 2.171108 4.245505 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726273 38 H 3.224506 2.424311 2.713550 3.780872 3.754884 39 H 3.754998 3.880105 2.130443 3.634362 4.939084 40 H 5.160539 5.068033 3.424298 5.641057 6.474512 41 H 5.625917 5.705841 3.422496 5.392461 7.024415 42 H 4.988063 2.864140 3.752882 6.272103 5.569386 43 H 4.950296 5.421962 7.181677 5.813763 3.495943 44 H 6.467500 4.458298 4.880757 7.254568 7.021127 45 H 6.338531 6.921033 8.607437 6.861650 4.845924 46 H 4.583198 5.063694 6.148130 4.728057 3.726659 47 H 8.289263 8.742838 10.415732 8.629949 6.866037 48 H 7.054663 7.380789 8.513491 7.064888 6.144470 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796806 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512644 4.146260 6.839449 4.231979 4.779352 22 C 6.655698 7.280754 1.367527 8.011142 8.550963 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900721 7.769913 1.475711 9.254225 9.142748 25 C 4.684821 4.171947 7.311847 5.296239 4.834837 26 C 9.124264 9.134440 2.510007 10.489529 10.501683 27 C 8.074010 7.529426 2.484058 9.380450 8.907530 28 C 10.313604 10.123242 3.780474 11.671555 11.503341 29 C 9.392828 8.694985 3.763681 10.681043 10.061431 30 C 10.435253 9.928396 4.269683 11.759948 11.305611 31 C 11.783004 11.147783 5.704833 13.092678 12.514529 32 H 2.751532 3.851418 4.310060 3.981736 4.821659 33 H 4.138269 4.472278 3.620165 5.461277 5.724231 34 H 2.923653 4.159922 4.699423 4.202545 5.157471 35 H 4.563973 3.834137 4.110213 5.585830 4.990161 36 H 3.375095 3.006837 5.356553 4.162106 3.855508 37 H 4.556889 4.632054 4.321594 5.525399 5.585747 38 H 3.997444 2.872093 4.913260 5.045397 4.186475 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902125 3.399889 1.083115 42 H 3.413919 4.632980 7.091066 4.060340 5.146442 43 H 7.573007 8.317821 2.212378 8.918193 9.575199 44 H 5.569288 4.710969 8.037677 6.064266 5.265058 45 H 9.262121 9.535481 2.740316 10.628008 10.875576 46 H 7.297130 6.558675 2.673346 8.561400 7.928417 47 H 11.252922 11.158223 4.654763 12.618531 12.536041 48 H 9.718196 8.765728 4.630847 10.952559 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888209 0.000000 23 C 4.793365 8.844424 0.000000 24 C 7.843524 2.537865 9.783528 0.000000 25 C 2.091331 7.716216 5.337619 8.016070 0.000000 26 C 8.969212 3.031487 11.090753 1.400543 9.219339 27 C 7.912536 3.763501 9.721804 1.400290 7.723288 28 C 9.999769 4.411581 12.189338 2.421708 10.038465 29 C 9.060408 4.946480 10.952174 2.422041 8.678651 30 C 10.041788 5.207873 12.127889 2.794156 9.794236 31 C 11.273839 6.619065 13.399593 4.229328 10.874892 32 H 4.832752 4.221057 4.846769 5.693994 5.970476 33 H 3.238881 3.841749 6.110489 4.618085 3.884570 34 H 2.644493 4.519795 5.146234 5.958074 4.136263 35 H 6.343516 4.880740 5.734999 4.918798 6.513614 36 H 6.019829 5.791745 4.337316 6.413448 6.495764 37 H 6.910560 4.656923 5.955571 5.393399 7.551920 38 H 3.704533 5.656336 5.087186 5.589057 3.184292 39 H 4.595408 7.261741 3.369126 7.389943 4.182216 40 H 4.722680 8.516358 2.161401 9.973858 6.026996 41 H 5.583617 9.420755 2.144272 9.812067 5.308413 42 H 1.080324 6.936083 4.875502 8.214238 3.150689 43 H 7.627254 1.079887 9.814691 2.942655 8.520824 44 H 3.135597 8.553221 5.900962 8.606039 1.080414 45 H 9.184801 2.744468 11.344376 2.162216 9.659696 46 H 7.222751 4.025600 8.807580 2.146609 6.914334 47 H 10.899885 5.074690 13.184828 3.404349 11.000998 48 H 9.327821 5.884776 11.093450 3.405005 8.708150 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149484 8.073729 7.527953 8.391101 33 H 5.758131 4.829218 6.832895 6.067870 6.966373 34 H 7.024203 6.363446 8.231544 7.673578 8.518273 35 H 6.212589 4.762618 7.163999 5.943197 7.049102 36 H 7.669876 6.423334 8.739003 7.662040 8.736742 37 H 6.492398 5.654734 7.606870 6.901358 7.786385 38 H 6.948533 5.178372 7.790319 6.254804 7.490021 39 H 8.782984 6.971432 9.664030 8.044323 9.336828 40 H 11.151144 10.207655 12.381902 11.535507 12.558997 41 H 11.193814 9.449397 12.122706 10.524670 11.819556 42 H 9.271591 8.449240 10.384320 9.654712 10.559022 43 H 2.929373 4.299338 4.257791 5.300022 5.282805 44 H 9.813073 8.162710 10.524924 8.998981 10.153825 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280793 3.311167 0.000000 34 H 9.882599 2.593375 1.778220 0.000000 35 H 8.298444 3.058451 4.284256 4.731333 0.000000 36 H 10.024455 2.492500 4.744052 4.530422 1.775870 37 H 9.105274 2.474294 4.898212 4.856638 1.774414 38 H 8.657077 4.034873 2.572957 3.479162 3.481820 39 H 10.487240 4.307463 4.508508 4.617109 3.520581 40 H 13.918443 4.511662 6.141412 4.677976 6.461230 41 H 12.964911 5.797723 6.571343 6.157244 5.546230 42 H 11.839303 4.756531 3.631926 2.540549 6.742435 43 H 6.622703 5.156360 4.672063 5.294029 5.938843 44 H 11.139320 6.907507 4.774857 5.187931 7.120436 45 H 4.583610 6.828095 6.012593 7.076977 6.644813 46 H 4.597284 5.590117 4.284324 5.828518 3.961151 47 H 2.675855 8.947506 7.747373 9.089502 8.164042 48 H 2.675816 8.060169 6.518700 8.176659 6.188533 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980329 4.815871 0.000000 39 H 3.153419 4.692133 2.393194 0.000000 40 H 4.969717 6.178762 6.022909 4.948357 0.000000 41 H 4.520714 6.287302 4.733354 2.493877 4.298097 42 H 6.245869 7.042957 4.521949 5.253649 4.319431 43 H 6.830303 5.623516 6.644824 8.319557 9.356144 44 H 7.183509 8.308042 3.708117 4.556741 6.825960 45 H 7.949702 6.655017 7.500367 9.294674 11.201851 46 H 5.631997 5.100443 4.219875 5.944616 9.440914 47 H 9.706872 8.492772 8.836549 10.724849 13.291614 48 H 7.932533 7.349121 6.310283 8.009605 11.864310 41 42 43 44 45 41 H 0.000000 42 H 6.041446 0.000000 43 H 10.463958 7.607167 0.000000 44 H 5.538948 4.166622 9.360815 0.000000 45 H 11.637312 9.365290 2.295149 10.335164 0.000000 46 H 8.426301 7.828710 4.766042 7.323660 4.294960 47 H 13.175707 11.237831 4.714507 11.497723 2.454780 48 H 10.460245 10.015684 6.315955 8.905277 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8967569496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8546411140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3101 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3061 377. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 -0.000003449 -0.000002361 2 9 0.000000382 -0.000002299 -0.000000437 3 9 -0.000000334 0.000002028 0.000000489 4 8 -0.000000298 0.000001714 0.000000563 5 7 0.000000206 -0.000000895 0.000003302 6 7 0.000000216 -0.000000592 -0.000001684 7 7 0.000000104 0.000000568 0.000004118 8 7 0.000000149 -0.000000807 0.000005711 9 7 -0.000000263 0.000001964 -0.000000630 10 6 -0.000000046 0.000000169 0.000000185 11 6 0.000000035 -0.000000348 -0.000001753 12 6 0.000000237 -0.000001226 0.000001470 13 6 -0.000000141 0.000000631 0.000000106 14 6 -0.000000262 0.000001085 -0.000003144 15 6 0.000000182 -0.000001383 -0.000001771 16 6 0.000000057 -0.000000623 0.000000063 17 6 -0.000000399 0.000002489 0.000000675 18 6 0.000000106 -0.000001610 -0.000001874 19 6 0.000000112 -0.000000170 0.000000101 20 6 -0.000000517 0.000002903 0.000000709 21 6 0.000000425 -0.000001696 0.000004212 22 6 0.000000510 -0.000003046 -0.000002077 23 6 -0.000000287 0.000001612 0.000000310 24 6 0.000000132 -0.000000777 -0.000001527 25 6 0.000000025 0.000000575 0.000005753 26 6 0.000000362 -0.000001963 -0.000002121 27 6 -0.000000200 0.000001159 -0.000000852 28 6 0.000000134 -0.000001071 -0.000001844 29 6 -0.000000193 0.000001597 -0.000000482 30 6 -0.000000015 0.000000677 -0.000001185 31 6 -0.000000554 0.000001250 -0.000000634 32 1 0.000000213 -0.000001379 -0.000002184 33 1 0.000000305 -0.000001530 0.000001647 34 1 0.000000463 -0.000002580 0.000001087 35 1 -0.000000420 0.000002183 -0.000002704 36 1 -0.000000373 0.000001793 -0.000003069 37 1 -0.000000259 0.000000700 -0.000004456 38 1 -0.000000262 0.000001820 0.000001940 39 1 -0.000000565 0.000003430 0.000000832 40 1 0.000000191 -0.000001201 -0.000000191 41 1 -0.000000750 0.000004271 0.000000965 42 1 0.000000574 -0.000002834 0.000003794 43 1 0.000000713 -0.000004354 -0.000002353 44 1 -0.000000126 0.000001644 0.000006618 45 1 0.000000486 -0.000003157 -0.000002677 46 1 -0.000000305 0.000001670 -0.000000441 47 1 0.000000270 -0.000001900 -0.000002205 48 1 -0.000000532 0.000002959 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000067 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.77D-11 DEPred=-4.20D-11 R=-4.22D-01 Trust test=-4.22D-01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.63791134D-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= 2.70540826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 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 0.000268 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.332013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700823 2.596268 2 9 0 -3.549671 -1.000799 1.766258 3 9 0 -6.991783 -0.957086 -1.399307 4 8 0 -0.814819 0.236789 -1.265374 5 7 0 -2.119599 2.019193 0.700782 6 7 0 1.555886 -1.052526 0.249822 7 7 0 -1.849187 2.725841 -0.421454 8 7 0 -3.659212 3.572150 0.623332 9 7 0 8.633524 0.989607 -1.670703 10 6 0 -1.514224 -0.222241 -0.134396 11 6 0 -0.878653 -1.580647 0.289026 12 6 0 -1.367574 0.817615 1.004285 13 6 0 -2.998773 -0.433040 -0.467701 14 6 0 -0.818990 -2.561779 -0.886251 15 6 0 0.489612 -1.408102 0.897908 16 6 0 -3.943026 -0.806623 0.487172 17 6 0 -3.470914 -0.247059 -1.766968 18 6 0 2.659178 -0.984074 1.074755 19 6 0 -5.286089 -0.989026 0.207878 20 6 0 -4.810044 -0.419421 -2.100335 21 6 0 -3.204282 2.529772 1.300463 22 6 0 2.417780 -1.300025 2.383201 23 6 0 -5.695323 -0.787504 -1.100866 24 6 0 3.954261 -0.573948 0.498317 25 6 0 -2.799557 3.644624 -0.422024 26 6 0 5.152435 -0.726687 1.207239 27 6 0 3.990783 -0.017003 -0.785929 28 6 0 6.357922 -0.324175 0.655469 29 6 0 5.190860 0.387012 -1.349292 30 6 0 6.380045 0.235782 -0.627387 31 6 0 7.626285 0.652391 -1.204486 32 1 0 -1.530043 -1.997420 1.061961 33 1 0 -0.313479 1.081800 1.108083 34 1 0 -1.735797 0.429443 1.952779 35 1 0 -0.160506 -2.178900 -1.666694 36 1 0 -1.815196 -2.714687 -1.308016 37 1 0 -0.436349 -3.526933 -0.546309 38 1 0 -1.012981 1.183536 -1.365869 39 1 0 -2.758176 0.034173 -2.532310 40 1 0 -5.982960 -1.275905 0.984891 41 1 0 -5.163922 -0.272611 -3.113427 42 1 0 -3.613720 2.120676 2.212658 43 1 0 3.102710 -1.306806 3.218055 44 1 0 -2.867090 4.390567 -1.200678 45 1 0 5.152897 -1.174265 2.194803 46 1 0 3.064537 0.097308 -1.336277 47 1 0 7.280890 -0.447235 1.210409 48 1 0 5.210554 0.819890 -2.342985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447628 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599711 4.266360 6.292706 0.000000 5 N 5.073754 3.507235 6.083321 2.957226 0.000000 6 N 2.560109 5.326252 8.705824 3.094898 4.811238 7 N 5.960498 4.643875 6.400503 2.824447 1.353473 8 N 7.159335 4.714885 5.975875 4.773093 2.188169 9 N 9.347971 12.814236 15.748443 9.486950 11.059549 10 C 3.851004 2.891657 5.669536 1.406765 2.467393 11 C 2.834447 3.106892 6.372571 2.392344 3.829927 12 C 3.663048 2.940880 6.368559 2.407125 1.449637 13 C 5.014878 2.369897 4.133599 2.419629 2.855127 14 C 3.920854 4.114497 6.398565 2.824135 5.019519 15 C 1.745011 4.151594 7.839126 3.014465 4.311983 16 C 5.234327 1.352218 3.588364 3.734408 3.369830 17 C 6.251443 3.613587 3.610516 2.746005 3.612720 18 C 2.534318 6.247260 9.963070 4.362954 5.656517 19 C 6.542719 2.333202 2.343813 4.864704 4.395338 20 C 7.400214 4.108172 2.353828 4.133956 4.586021 21 C 5.943015 3.577875 5.813097 4.189370 1.340465 22 C 1.715536 6.006715 10.147160 5.111125 5.868181 23 C 7.497856 3.587439 1.341132 4.989544 4.889713 24 C 3.981576 7.622261 11.115919 5.148983 6.607355 25 C 7.097778 5.189528 6.301236 4.032836 2.089274 26 C 4.705541 8.724350 12.422930 6.530714 7.789662 27 C 4.968965 8.021219 11.039780 4.836123 6.610080 28 C 6.079533 9.992600 13.521734 7.446646 8.795555 29 C 6.287213 9.382407 12.256667 6.008144 7.765928 30 C 6.759384 10.288728 13.447102 7.223095 8.785700 31 C 8.190407 11.681624 14.707694 8.451548 10.023993 32 H 2.775225 2.359700 6.080357 3.304501 4.075685 33 H 3.334264 3.904273 7.419151 2.568790 2.075251 34 H 3.346344 2.317438 6.386261 3.352883 2.059637 35 H 4.388049 4.965835 6.944830 2.534706 5.202592 36 H 4.787529 3.923899 5.467591 3.116694 5.151462 37 H 3.827509 4.628400 7.092632 3.850441 5.928582 38 H 5.212824 4.584357 6.350547 0.972470 2.488770 39 H 6.458631 4.491694 4.493296 2.328694 3.847203 40 H 6.949118 2.570431 2.608404 5.836233 5.085662 41 H 8.353046 5.191088 2.597650 4.752840 5.391518 42 H 5.823233 3.153883 5.824965 4.845573 2.128020 43 H 2.452410 6.815829 11.105905 6.150679 6.683670 44 H 8.043767 6.191563 6.756474 4.633560 3.130129 45 H 4.439174 8.714840 12.667204 7.041132 8.082046 46 H 4.898315 7.387781 10.111641 3.882510 5.892242 47 H 6.780116 10.858934 14.518256 8.493403 9.732018 48 H 7.108273 9.845929 12.367101 6.148689 8.027078 6 7 8 9 10 6 N 0.000000 7 N 5.130419 0.000000 8 N 6.980285 2.254774 0.000000 9 N 7.612601 10.698709 12.768848 0.000000 10 C 3.203525 2.980905 4.424085 10.334680 0.000000 11 C 2.491470 4.471305 5.864690 10.046305 1.558366 12 C 3.551515 2.430229 3.603359 10.354086 1.549000 13 C 4.652259 3.361877 4.203342 11.780554 1.536038 14 C 3.034558 5.407058 6.926095 10.128066 2.553836 15 C 1.297455 4.929523 6.487762 8.869615 2.547014 16 C 5.509522 4.205718 4.390073 12.886135 2.574282 17 C 5.475850 3.643974 4.509474 12.167828 2.548439 18 C 1.379295 6.027228 7.802885 6.864821 4.411318 19 C 6.842397 5.099861 4.860417 14.184487 3.864204 20 C 6.815359 4.634435 4.967436 13.524033 3.842684 21 C 6.049455 2.199937 1.323638 12.301772 3.533934 22 C 2.314179 6.502362 7.985303 7.766082 4.791719 23 C 7.380692 5.253376 5.111281 14.449868 4.328414 24 C 2.458250 6.739036 8.670105 5.389328 5.516191 25 C 6.440845 1.321879 1.355371 11.803544 4.085028 26 C 3.736039 7.974667 9.821714 4.831790 6.819003 27 C 2.841446 6.462297 8.566823 4.832301 5.547226 28 C 4.873869 8.821508 10.748272 3.509340 7.912330 29 C 4.224036 7.476181 9.610418 3.509752 6.841442 30 C 5.069689 8.600178 10.652808 2.595174 7.922898 31 C 6.470819 9.731233 11.799506 1.160001 9.244403 32 H 3.327964 4.961006 5.978785 10.940195 2.140744 33 H 2.964201 2.720433 4.198899 9.369046 2.164732 34 H 3.991425 3.305039 3.917086 10.998465 2.197746 35 H 2.808514 5.334674 7.110537 9.347428 2.830018 36 H 4.068640 5.512395 6.830434 11.091848 2.771328 37 H 3.274983 6.411621 7.883647 10.194410 3.500354 38 H 3.769550 1.992453 4.082271 9.653268 1.934937 39 H 5.247124 3.539358 4.825684 11.464120 2.713514 40 H 7.577890 5.922826 5.388337 15.027519 4.725739 41 H 7.554835 5.217749 5.568636 13.929974 4.711418 42 H 6.375481 3.227747 2.152860 12.897860 3.925023 43 H 3.356744 7.350480 8.732719 7.730677 5.807865 44 H 7.161979 2.101102 2.150413 12.002149 4.923942 45 H 4.090998 8.431182 10.131695 5.633759 7.126151 46 H 2.472622 5.647192 7.818145 5.649925 4.744648 47 H 5.836504 9.802535 11.669873 3.492126 8.900177 48 H 4.856459 7.560746 9.749191 3.492491 7.154477 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526766 2.528179 0.000000 14 C 1.532142 3.910930 3.075413 0.000000 15 C 1.507534 2.900736 3.870978 2.495323 0.000000 16 C 3.166822 3.088448 1.393901 3.837508 4.492078 17 C 3.567267 3.638326 1.394848 3.628539 4.912775 18 C 3.672807 4.412004 5.890265 4.293292 2.217677 19 C 4.447706 4.387821 2.448947 4.860621 5.831851 20 C 4.744822 4.797867 2.438520 4.689585 6.168737 21 C 4.829814 2.528379 3.456428 6.032846 5.414219 22 C 3.915454 4.551342 6.182099 4.770537 2.436310 23 C 5.075548 5.073212 2.792476 5.193528 6.529446 24 C 4.941083 5.523982 7.021234 5.352797 3.585983 25 C 5.612391 3.475186 4.082783 6.531279 6.171783 26 C 6.160063 6.703475 8.326695 6.588489 4.722492 27 C 5.226080 5.710818 7.009154 5.442414 4.126580 28 C 7.353979 7.817201 9.424494 7.674102 5.972498 29 C 6.587470 6.981247 8.277668 6.710297 5.511268 30 C 7.538429 7.938922 9.403991 7.727837 6.302862 31 C 8.919137 9.262584 10.705740 9.041838 7.719960 32 H 1.093360 2.820309 2.635208 2.149332 2.110264 33 H 2.842340 1.091642 3.462461 4.184325 2.624641 34 H 2.746494 1.088993 2.863164 4.224694 3.072747 35 H 2.167598 4.191687 3.541379 1.090545 2.755715 36 H 2.171107 4.245499 2.704237 1.092562 3.447523 37 H 2.163665 4.706019 4.018005 1.092473 2.726282 38 H 3.224505 2.424308 2.713557 3.780880 3.754872 39 H 3.755023 3.880086 2.130443 3.634408 4.939098 40 H 5.160528 5.068036 3.424298 5.641031 6.474507 41 H 5.625939 5.705822 3.422496 5.392499 7.024430 42 H 4.988060 2.864141 3.752859 6.272092 5.569397 43 H 4.950297 5.421935 7.181668 5.813778 3.495943 44 H 6.467496 4.458296 4.880757 7.254564 7.021117 45 H 6.338511 6.921088 8.607443 6.861599 4.845910 46 H 4.583218 5.063662 6.148123 4.728113 3.726671 47 H 8.289252 8.742897 10.415744 8.629909 6.866030 48 H 7.054679 7.380785 8.513493 7.064925 6.144479 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796809 0.000000 19 C 1.383868 2.783054 7.992419 0.000000 20 C 2.756236 1.390723 8.135681 2.424648 0.000000 21 C 3.512651 4.146205 6.839461 4.231973 4.779292 22 C 6.655691 7.280753 1.367527 8.011138 8.550965 23 C 2.364904 2.384065 8.635372 1.385964 1.384969 24 C 7.900722 7.769917 1.475711 9.254226 9.142752 25 C 4.684844 4.171905 7.311839 5.296256 4.834795 26 C 9.124270 9.134446 2.510006 10.489534 10.501688 27 C 8.074008 7.529428 2.484058 9.380449 8.907534 28 C 10.313613 10.123249 3.780472 11.671561 11.503347 29 C 9.392830 8.694989 3.763681 10.681045 10.061436 30 C 10.435260 9.928402 4.269682 11.759953 11.305616 31 C 11.783012 11.147790 5.704832 13.092685 12.514536 32 H 2.751522 3.851440 4.310059 3.981733 4.821681 33 H 4.138270 4.472268 3.620171 5.461275 5.724221 34 H 2.923649 4.159904 4.699443 4.202535 5.157450 35 H 4.563961 3.834171 4.110203 5.585823 4.990192 36 H 3.375066 3.006864 5.356552 4.162084 3.855533 37 H 4.556858 4.632080 4.321605 5.525372 5.585771 38 H 3.997456 2.872093 4.913241 5.045409 4.186478 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413916 4.632924 7.091089 4.060320 5.146376 43 H 7.572999 8.317816 2.212377 8.918189 9.575197 44 H 5.569314 4.710931 8.037662 6.064290 5.265020 45 H 9.262127 9.535485 2.740313 10.628011 10.875578 46 H 7.297122 6.558674 2.673346 8.561395 7.928419 47 H 11.252934 11.158232 4.654763 12.618540 12.536047 48 H 9.718197 8.765732 4.630848 10.952560 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888197 0.000000 23 C 4.793327 8.844424 0.000000 24 C 7.843549 2.537864 9.783530 0.000000 25 C 2.091330 7.716181 5.337607 8.016074 0.000000 26 C 8.969278 3.031492 11.090757 1.400543 9.219384 27 C 7.912525 3.763492 9.721805 1.400290 7.723254 28 C 9.999839 4.411583 12.189343 2.421708 10.038515 29 C 9.060411 4.946471 10.952177 2.422041 8.678631 30 C 10.041829 5.207868 12.127893 2.794154 9.794257 31 C 11.273886 6.619060 13.399599 4.229327 10.874920 32 H 4.832746 4.221059 4.846780 5.693993 5.970473 33 H 3.238885 3.841717 6.110482 4.618108 3.884570 34 H 2.644494 4.519793 5.146217 5.958105 4.136262 35 H 6.343515 4.880741 5.735010 4.918786 6.513618 36 H 6.019807 5.791756 4.337318 6.413442 6.495752 37 H 6.910550 4.656952 5.955569 5.393406 7.551916 38 H 3.704522 5.656300 5.087195 5.589046 3.184282 39 H 4.595343 7.261740 3.369126 7.389948 4.182150 40 H 4.722692 8.516354 2.161401 9.973859 6.027029 41 H 5.583544 9.420760 2.144272 9.812073 5.308352 42 H 1.080324 6.936085 4.875451 8.214274 3.150688 43 H 7.627231 1.079887 9.814690 2.942651 8.520775 44 H 3.135596 8.553180 5.900956 8.606035 1.080414 45 H 9.184889 2.744481 11.344377 2.162215 9.659763 46 H 7.222698 4.025587 8.807579 2.146609 6.914254 47 H 10.899977 5.074695 13.184834 3.404348 11.001071 48 H 9.327801 5.884766 11.093454 3.405004 8.708105 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803777 6.149493 8.073721 7.527961 8.391101 33 H 5.758183 4.829215 6.832951 6.067881 6.966410 34 H 7.024259 6.363454 8.231600 7.673595 8.518313 35 H 6.212548 4.762640 7.163962 5.943212 7.049089 36 H 7.669846 6.423353 8.738975 7.662054 8.736733 37 H 6.492366 5.654779 7.606842 6.901394 7.786387 38 H 6.948539 5.178347 7.790328 6.254788 7.490022 39 H 8.782990 6.971436 9.664036 8.044328 9.336834 40 H 11.151148 10.207653 12.381909 11.535509 12.559002 41 H 11.193819 9.449402 12.122711 10.524676 11.819562 42 H 9.271668 8.449240 10.384400 9.654725 10.559073 43 H 2.929384 4.299320 4.257794 5.300004 5.282795 44 H 9.813111 8.162666 10.524967 8.998951 10.153837 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280834 3.311155 0.000000 34 H 9.882642 2.593368 1.778221 0.000000 35 H 8.298431 3.058451 4.284267 4.731340 0.000000 36 H 10.024445 2.492504 4.744049 4.530413 1.775871 37 H 9.105274 2.474289 4.898217 4.856636 1.774414 38 H 8.657082 4.034873 2.572954 3.479159 3.481836 39 H 10.487247 4.307490 4.508496 4.617090 3.520635 40 H 13.918450 4.511651 6.141414 4.677971 6.461213 41 H 12.964917 5.797751 6.571330 6.157220 5.546273 42 H 11.839360 4.756525 3.631933 2.540551 6.742433 43 H 6.622692 5.156364 4.672020 5.294019 5.938846 44 H 11.139340 6.907505 4.774856 5.187930 7.120440 45 H 4.583611 6.828075 6.012658 7.077045 6.644750 46 H 4.597285 5.590134 4.284286 5.828499 3.961212 47 H 2.675854 8.947493 7.747442 9.089572 8.163991 48 H 2.675816 8.060182 6.518697 8.176664 6.188569 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980332 4.815880 0.000000 39 H 3.153465 4.692181 2.393183 0.000000 40 H 4.969686 6.178721 6.022924 4.948357 0.000000 41 H 4.520754 6.287341 4.733353 2.493878 4.298097 42 H 6.245845 7.042945 4.521939 5.253587 4.319430 43 H 6.830319 5.623552 6.644778 8.319550 9.356141 44 H 7.183498 8.308039 3.708107 4.556674 6.826000 45 H 7.949652 6.654955 7.500378 9.294677 11.201854 46 H 5.632043 5.100527 4.219824 5.944617 9.440908 47 H 9.706832 8.492725 8.836567 10.724857 13.291624 48 H 7.932563 7.349179 6.310260 8.009610 11.864311 41 42 43 44 45 41 H 0.000000 42 H 6.041368 0.000000 43 H 10.463959 7.607160 0.000000 44 H 5.538888 4.166621 9.360758 0.000000 45 H 11.637313 9.365390 2.295186 10.335224 0.000000 46 H 8.426307 7.828670 4.766018 7.323569 4.294959 47 H 13.175712 11.237935 4.714519 11.497789 2.454782 48 H 10.460253 10.015675 6.315933 8.905220 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833811 0.0627137 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975855755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554696823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3447 3026. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000747 -0.000003660 -0.000002104 2 9 0.000000427 -0.000002302 -0.000000292 3 9 -0.000000400 0.000002020 0.000000435 4 8 -0.000000282 0.000001496 0.000000683 5 7 0.000000205 -0.000001019 0.000003162 6 7 -0.000000311 -0.000000454 -0.000001737 7 7 -0.000000452 0.000000614 0.000004639 8 7 0.000000414 -0.000000403 0.000005767 9 7 -0.000000317 0.000001931 -0.000000563 10 6 -0.000000025 0.000000363 0.000000189 11 6 0.000000059 -0.000000599 -0.000001875 12 6 0.000000437 -0.000001352 0.000001743 13 6 -0.000000017 0.000000577 0.000000715 14 6 -0.000000304 0.000001441 -0.000002868 15 6 0.000000181 -0.000000846 -0.000002217 16 6 0.000000270 -0.000000439 -0.000000392 17 6 -0.000000461 0.000002314 0.000000427 18 6 0.000000640 -0.000001552 -0.000001623 19 6 -0.000000195 -0.000000159 -0.000000109 20 6 -0.000000390 0.000002921 0.000000599 21 6 0.000000524 -0.000001841 0.000004328 22 6 0.000000404 -0.000003270 -0.000002369 23 6 -0.000000251 0.000001551 0.000000680 24 6 -0.000000051 -0.000000810 -0.000001654 25 6 0.000000110 0.000000699 0.000005008 26 6 0.000000083 -0.000001784 -0.000001993 27 6 -0.000000151 0.000000680 -0.000000552 28 6 0.000000355 -0.000000975 -0.000001992 29 6 -0.000000323 0.000001713 -0.000000746 30 6 -0.000000207 0.000000470 -0.000000784 31 6 -0.000000199 0.000001436 -0.000000897 32 1 0.000000094 -0.000001474 -0.000002192 33 1 0.000000261 -0.000001451 0.000001681 34 1 0.000000474 -0.000002584 0.000001068 35 1 -0.000000426 0.000002183 -0.000002855 36 1 -0.000000369 0.000001736 -0.000003100 37 1 -0.000000174 0.000000707 -0.000004499 38 1 -0.000000283 0.000001758 0.000001925 39 1 -0.000000669 0.000003382 0.000000754 40 1 0.000000235 -0.000001132 -0.000000162 41 1 -0.000000675 0.000004246 0.000000961 42 1 0.000000592 -0.000003045 0.000003758 43 1 0.000000720 -0.000004441 -0.000002311 44 1 -0.000000208 0.000001698 0.000006640 45 1 0.000000495 -0.000003087 -0.000002632 46 1 -0.000000323 0.000001671 -0.000000523 47 1 0.000000245 -0.000001833 -0.000002152 48 1 -0.000000511 0.000002908 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006640 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000091 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -4.55D-12 DEPred=-9.33D-11 R= 4.87D-02 Trust test= 4.87D-02 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.19386943D-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: 0.63246 0.36754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 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-0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 -0.00000 0.00000 0.00000 -3.13067 D102 0.02399 0.00000 -0.00000 0.00000 -0.00000 0.02399 D103 0.00931 0.00000 -0.00000 0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 -0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00492 D121 0.00319 0.00000 -0.00000 0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 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 0.000017 0.000004 NO Predicted change in Energy=-3.164459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700854 2.596258 2 9 0 -3.549675 -1.000768 1.766265 3 9 0 -6.991786 -0.957091 -1.399302 4 8 0 -0.814824 0.236785 -1.265381 5 7 0 -2.119593 2.019195 0.700779 6 7 0 1.555882 -1.052525 0.249820 7 7 0 -1.849189 2.725840 -0.421461 8 7 0 -3.659189 3.572169 0.623350 9 7 0 8.633518 0.989632 -1.670690 10 6 0 -1.514226 -0.222241 -0.134400 11 6 0 -0.878656 -1.580649 0.289020 12 6 0 -1.367568 0.817615 1.004280 13 6 0 -2.998775 -0.433039 -0.467701 14 6 0 -0.818993 -2.561777 -0.886261 15 6 0 0.489610 -1.408108 0.897903 16 6 0 -3.943029 -0.806607 0.487176 17 6 0 -3.470916 -0.247078 -1.766971 18 6 0 2.659177 -0.984086 1.074752 19 6 0 -5.286092 -0.989011 0.207886 20 6 0 -4.810046 -0.419442 -2.100336 21 6 0 -3.204262 2.529786 1.300475 22 6 0 2.417779 -1.300056 2.383194 23 6 0 -5.695326 -0.787508 -1.100862 24 6 0 3.954259 -0.573953 0.498318 25 6 0 -2.799549 3.644633 -0.422020 26 6 0 5.152430 -0.726674 1.207247 27 6 0 3.990782 -0.017017 -0.785933 28 6 0 6.357916 -0.324154 0.655480 29 6 0 5.190858 0.387005 -1.349292 30 6 0 6.380040 0.235792 -0.627381 31 6 0 7.626279 0.652410 -1.204476 32 1 0 -1.530047 -1.997424 1.061953 33 1 0 -0.313472 1.081799 1.108072 34 1 0 -1.735787 0.429445 1.952775 35 1 0 -0.160514 -2.178892 -1.666705 36 1 0 -1.815200 -2.714689 -1.308023 37 1 0 -0.436346 -3.526930 -0.546323 38 1 0 -1.012988 1.183531 -1.365880 39 1 0 -2.758177 0.034141 -2.532318 40 1 0 -5.982964 -1.275877 0.984903 41 1 0 -5.163923 -0.272647 -3.113431 42 1 0 -3.613692 2.120692 2.212675 43 1 0 3.102711 -1.306851 3.218047 44 1 0 -2.867086 4.390576 -1.200673 45 1 0 5.152892 -1.174242 2.194816 46 1 0 3.064538 0.097281 -1.336286 47 1 0 7.280882 -0.447200 1.210426 48 1 0 5.210552 0.819875 -2.342989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599722 4.266360 6.292705 0.000000 5 N 5.073772 3.507217 6.083328 2.957227 0.000000 6 N 2.560109 5.326255 8.705822 3.094899 4.811231 7 N 5.960519 4.643856 6.400504 2.824448 1.353472 8 N 7.159350 4.714871 5.975912 4.773102 2.188169 9 N 9.347972 12.814231 15.748444 9.486950 11.059532 10 C 3.851012 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106905 6.372568 2.392343 3.829928 12 C 3.663064 2.940872 6.368565 2.407125 1.449637 13 C 5.014881 2.369897 4.133600 2.419628 2.855129 14 C 3.920847 4.114519 6.398562 2.824128 5.019518 15 C 1.745011 4.151602 7.839123 3.014468 4.311983 16 C 5.234332 1.352219 3.588365 3.734407 3.369823 17 C 6.251442 3.613587 3.610516 2.746004 3.612736 18 C 2.534319 6.247264 9.963069 4.362961 5.656517 19 C 6.542721 2.333202 2.343813 4.864703 4.395335 20 C 7.400211 4.108172 2.353828 4.133954 4.586037 21 C 5.943028 3.577860 5.813127 4.189377 1.340465 22 C 1.715535 6.006720 10.147158 5.111135 5.868193 23 C 7.497854 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622262 11.115919 5.148988 6.607350 25 C 7.097797 5.189511 6.301253 4.032842 2.089274 26 C 4.705541 8.724349 12.422930 6.530717 7.789648 27 C 4.968966 8.021220 11.039780 4.836128 6.610079 28 C 6.079533 9.992598 13.521734 7.446648 8.795538 29 C 6.287214 9.382405 12.256668 6.008147 7.765921 30 C 6.759385 10.288725 13.447103 7.223096 8.785687 31 C 8.190408 11.681620 14.707694 8.451549 10.023977 32 H 2.775224 2.359719 6.080350 3.304500 4.075689 33 H 3.334288 3.904268 7.419156 2.568790 2.075252 34 H 3.346356 2.317430 6.386268 3.352883 2.059637 35 H 4.388048 4.965850 6.944824 2.534695 5.202586 36 H 4.787521 3.923923 5.467589 3.116692 5.151465 37 H 3.827495 4.628431 7.092633 3.850434 5.928582 38 H 5.212842 4.584351 6.350544 0.972470 2.488772 39 H 6.458629 4.491695 4.493296 2.328694 3.847225 40 H 6.949121 2.570430 2.608405 5.836232 5.085653 41 H 8.353040 5.191087 2.597650 4.752838 5.391538 42 H 5.823242 3.153870 5.825001 4.845580 2.128019 43 H 2.452409 6.815834 11.105904 6.150692 6.683687 44 H 8.043788 6.191546 6.756489 4.633567 3.130130 45 H 4.439174 8.714839 12.667204 7.041136 8.082031 46 H 4.898317 7.387783 10.111643 3.882517 5.892249 47 H 6.780115 10.858929 14.518255 8.493404 9.731997 48 H 7.108274 9.845927 12.367102 6.148690 8.027074 6 7 8 9 10 6 N 0.000000 7 N 5.130416 0.000000 8 N 6.980279 2.254773 0.000000 9 N 7.612601 10.698698 12.768820 0.000000 10 C 3.203523 2.980904 4.424094 10.334676 0.000000 11 C 2.491470 4.471305 5.864698 10.046305 1.558366 12 C 3.551506 2.430230 3.603360 10.354070 1.549000 13 C 4.652257 3.361875 4.203360 11.780552 1.536038 14 C 3.034560 5.407054 6.926105 10.128070 2.553835 15 C 1.297454 4.929526 6.487763 8.869615 2.547015 16 C 5.509523 4.205706 4.390079 12.886132 2.574282 17 C 5.475846 3.643986 4.509516 12.167828 2.548439 18 C 1.379295 6.027235 7.802882 6.864821 4.411320 19 C 6.842398 5.099852 4.860431 14.184485 3.864204 20 C 6.815355 4.634446 4.967484 13.524033 3.842684 21 C 6.049446 2.199937 1.323639 12.301745 3.533941 22 C 2.314179 6.502380 7.985310 7.766083 4.791725 23 C 7.380690 5.253376 5.111315 14.449868 4.328415 24 C 2.458250 6.739038 8.670095 5.389328 5.516190 25 C 6.440842 1.321879 1.355371 11.803526 4.085033 26 C 3.736042 7.974661 9.821692 4.831790 6.819001 27 C 2.841443 6.462304 8.566819 4.832301 5.547226 28 C 4.873871 8.821499 10.748245 3.509339 7.912327 29 C 4.224034 7.476182 9.610408 3.509752 6.841440 30 C 5.069689 8.600172 10.652787 2.595174 7.922895 31 C 6.470819 9.731224 11.799480 1.160001 9.244399 32 H 3.327965 4.961007 5.978795 10.940196 2.140744 33 H 2.964190 2.720435 4.198895 9.369026 2.164732 34 H 3.991413 3.305039 3.917086 10.998445 2.197746 35 H 2.808520 5.334665 7.110540 9.347436 2.830013 36 H 4.068643 5.512395 6.830453 11.091854 2.771330 37 H 3.274980 6.411618 7.883658 10.194408 3.500353 38 H 3.769553 1.992455 4.082280 9.653268 1.934936 39 H 5.247117 3.539381 4.825733 11.464121 2.713514 40 H 7.577891 5.922811 5.388340 15.027516 4.725739 41 H 7.554829 5.217766 5.568695 13.929975 4.711417 42 H 6.375469 3.227746 2.152861 12.897828 3.925030 43 H 3.356744 7.350505 8.732730 7.730679 5.807872 44 H 7.161978 2.101102 2.150413 12.002134 4.923947 45 H 4.091003 8.431174 10.131668 5.633759 7.126150 46 H 2.472616 5.647207 7.818154 5.649925 4.744650 47 H 5.836506 9.802522 11.669839 3.492126 8.900173 48 H 4.856455 7.560749 9.749185 3.492491 7.154475 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075413 0.000000 15 C 1.507534 2.900736 3.870976 2.495322 0.000000 16 C 3.166827 3.088446 1.393901 3.837519 4.492080 17 C 3.567257 3.638334 1.394849 3.628523 4.912770 18 C 3.672808 4.412002 5.890265 4.293291 2.217677 19 C 4.447709 4.387821 2.448947 4.860630 5.831852 20 C 4.744813 4.797875 2.438521 4.689571 6.168731 21 C 4.829820 2.528380 3.456444 6.032854 5.414218 22 C 3.915454 4.551350 6.182102 4.770532 2.436310 23 C 5.075545 5.073217 2.792477 5.193525 6.529443 24 C 4.941083 5.523974 7.021234 5.352797 3.585983 25 C 5.612395 3.475188 4.082792 6.531282 6.171787 26 C 6.160066 6.703462 8.326693 6.588496 4.722494 27 C 5.226078 5.710813 7.009155 5.442408 4.126578 28 C 7.353981 7.817186 9.424492 7.674109 5.972499 29 C 6.587468 6.981238 8.277667 6.710293 5.511266 30 C 7.538429 7.938908 9.403989 7.727839 6.302862 31 C 8.919137 9.262569 10.705737 9.041841 7.719960 32 H 1.093361 2.820314 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184323 2.624642 34 H 2.746495 1.088993 2.863166 4.224695 3.072743 35 H 2.167598 4.191681 3.541375 1.090545 2.755718 36 H 2.171107 4.245502 2.704240 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726277 38 H 3.224505 2.424310 2.713554 3.780873 3.754878 39 H 3.755009 3.880096 2.130443 3.634382 4.939091 40 H 5.160533 5.068034 3.424298 5.641045 6.474509 41 H 5.625927 5.705832 3.422496 5.392478 7.024421 42 H 4.988066 2.864141 3.752876 6.272102 5.569393 43 H 4.950297 5.421947 7.181672 5.813772 3.495943 44 H 6.467501 4.458298 4.880764 7.254568 7.021122 45 H 6.338517 6.921074 8.607442 6.861611 4.845914 46 H 4.583213 5.063664 6.148125 4.728100 3.726668 47 H 8.289255 8.742879 10.415741 8.629920 6.866032 48 H 7.054675 7.380778 8.513493 7.064917 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796808 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512656 4.146240 6.839456 4.231985 4.779330 22 C 6.655694 7.280753 1.367527 8.011140 8.550963 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900722 7.769916 1.475711 9.254227 9.142751 25 C 4.684839 4.171935 7.311843 5.296256 4.834826 26 C 9.124269 9.134445 2.510006 10.489533 10.501687 27 C 8.074009 7.529428 2.484058 9.380450 8.907534 28 C 10.313611 10.123248 3.780473 11.671560 11.503346 29 C 9.392829 8.694990 3.763681 10.681045 10.061436 30 C 10.435258 9.928402 4.269682 11.759952 11.305616 31 C 11.783010 11.147790 5.704832 13.092684 12.514536 32 H 2.751526 3.851428 4.310059 3.981734 4.821669 33 H 4.138269 4.472274 3.620170 5.461276 5.724227 34 H 2.923649 4.159912 4.699436 4.202538 5.157459 35 H 4.563967 3.834151 4.110207 5.585827 4.990174 36 H 3.375081 3.006848 5.356552 4.162095 3.855518 37 H 4.556874 4.632065 4.321597 5.525387 5.585757 38 H 3.997450 2.872094 4.913252 5.045403 4.186477 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413926 4.632958 7.091079 4.060339 5.146416 43 H 7.573001 8.317818 2.212377 8.918190 9.575197 44 H 5.569309 4.710959 8.037669 6.064288 5.265051 45 H 9.262126 9.535484 2.740314 10.628010 10.875577 46 H 7.297125 6.558676 2.673346 8.561397 7.928420 47 H 11.252931 11.158230 4.654763 12.618538 12.536046 48 H 9.718196 8.765733 4.630847 10.952560 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888201 0.000000 23 C 4.793355 8.844423 0.000000 24 C 7.843536 2.537864 9.783530 0.000000 25 C 2.091330 7.716196 5.337623 8.016071 0.000000 26 C 8.969255 3.031491 11.090756 1.400543 9.219371 27 C 7.912519 3.763495 9.721806 1.400290 7.723258 28 C 9.999812 4.411582 12.189342 2.421708 10.038498 29 C 9.060399 4.946473 10.952178 2.422041 8.678628 30 C 10.041807 5.207869 12.127893 2.794155 9.794245 31 C 11.273861 6.619061 13.399599 4.229327 10.874904 32 H 4.832755 4.221058 4.846773 5.693994 5.970479 33 H 3.238881 3.841732 6.110486 4.618099 3.884569 34 H 2.644493 4.519795 5.146224 5.958093 4.136263 35 H 6.343517 4.880741 5.735003 4.918791 6.513615 36 H 6.019823 5.791751 4.337317 6.413444 6.495762 37 H 6.910559 4.656938 5.955570 5.393399 7.551920 38 H 3.704528 5.656318 5.087191 5.589054 3.184289 39 H 4.595381 7.261740 3.369127 7.389948 4.182190 40 H 4.722694 8.516355 2.161401 9.973859 6.027021 41 H 5.583588 9.420757 2.144272 9.812071 5.308393 42 H 1.080324 6.936083 4.875485 8.214256 3.150689 43 H 7.627239 1.079887 9.814690 2.942652 8.520795 44 H 3.135597 8.553198 5.900971 8.606036 1.080414 45 H 9.184862 2.744478 11.344377 2.162215 9.659747 46 H 7.222703 4.025591 8.807581 2.146609 6.914268 47 H 10.899945 5.074693 13.184833 3.404348 11.001048 48 H 9.327793 5.884768 11.093454 3.405004 8.708106 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149491 8.073724 7.527959 8.391102 33 H 5.758168 4.829209 6.832933 6.067869 6.966393 34 H 7.024241 6.363446 8.231581 7.673583 8.518296 35 H 6.212561 4.762638 7.163974 5.943212 7.049096 36 H 7.669854 6.423350 8.738983 7.662053 8.736737 37 H 6.492370 5.654764 7.606846 6.901382 7.786384 38 H 6.948543 5.178356 7.790330 6.254794 7.490024 39 H 8.782989 6.971436 9.664036 8.044329 9.336834 40 H 11.151147 10.207654 12.381907 11.535508 12.559000 41 H 11.193817 9.449402 12.122710 10.524676 11.819562 42 H 9.271639 8.449229 10.384368 9.654708 10.559046 43 H 2.929381 4.299325 4.257793 5.300009 5.282797 44 H 9.813102 8.162673 10.524954 8.998952 10.153829 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280816 3.311162 0.000000 34 H 9.882623 2.593374 1.778220 0.000000 35 H 8.298438 3.058451 4.284261 4.731337 0.000000 36 H 10.024450 2.492502 4.744051 4.530418 1.775871 37 H 9.105272 2.474292 4.898214 4.856639 1.774414 38 H 8.657083 4.034873 2.572958 3.479160 3.481824 39 H 10.487247 4.307475 4.508504 4.617099 3.520604 40 H 13.918447 4.511656 6.141412 4.677971 6.461222 41 H 12.964918 5.797735 6.571338 6.157230 5.546249 42 H 11.839330 4.756535 3.631927 2.540549 6.742436 43 H 6.622695 5.156363 4.672039 5.294025 5.938846 44 H 11.139327 6.907510 4.774856 5.187931 7.120437 45 H 4.583611 6.828081 6.012643 7.077026 6.644769 46 H 4.597285 5.590130 4.284287 5.828497 3.961199 47 H 2.675854 8.947497 7.747421 9.089549 8.164008 48 H 2.675816 8.060179 6.518687 8.176653 6.188564 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980328 4.815873 0.000000 39 H 3.153438 4.692153 2.393190 0.000000 40 H 4.969703 6.178743 6.022917 4.948357 0.000000 41 H 4.520731 6.287319 4.733354 2.493877 4.298097 42 H 6.245862 7.042956 4.521945 5.253623 4.319439 43 H 6.830311 5.623536 6.644800 8.319553 9.356141 44 H 7.183507 8.308042 3.708114 4.556716 6.825989 45 H 7.949664 6.654966 7.500382 9.294676 11.201853 46 H 5.632035 5.100503 4.219838 5.944619 9.440910 47 H 9.706843 8.492733 8.836567 10.724856 13.291621 48 H 7.932559 7.349162 6.310265 8.009611 11.864310 41 42 43 44 45 41 H 0.000000 42 H 6.041414 0.000000 43 H 10.463958 7.607161 0.000000 44 H 5.538930 4.166622 9.360781 0.000000 45 H 11.637312 9.365357 2.295176 10.335211 0.000000 46 H 8.426307 7.828670 4.766025 7.323587 4.294959 47 H 13.175711 11.237896 4.714515 11.497770 2.454781 48 H 10.460254 10.015662 6.315938 8.905225 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8968439256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8547280841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3291 556. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003465 -0.000002359 2 9 0.000000396 -0.000002260 -0.000000412 3 9 -0.000000314 0.000002031 0.000000501 4 8 -0.000000225 0.000001738 0.000000654 5 7 0.000000290 -0.000000942 0.000003287 6 7 -0.000000022 -0.000000389 -0.000001676 7 7 0.000000068 0.000000651 0.000004071 8 7 0.000000231 -0.000000894 0.000005717 9 7 -0.000000312 0.000001961 -0.000000606 10 6 -0.000000054 0.000000205 0.000000130 11 6 0.000000084 -0.000000378 -0.000001739 12 6 0.000000269 -0.000001399 0.000001531 13 6 -0.000000127 0.000000704 0.000000207 14 6 -0.000000252 0.000001139 -0.000003119 15 6 0.000000216 -0.000001324 -0.000001828 16 6 -0.000000007 -0.000000602 0.000000024 17 6 -0.000000393 0.000002431 0.000000639 18 6 0.000000121 -0.000001615 -0.000001864 19 6 0.000000137 -0.000000163 0.000000114 20 6 -0.000000531 0.000002896 0.000000707 21 6 0.000000253 -0.000001528 0.000004263 22 6 0.000000502 -0.000003243 -0.000002087 23 6 -0.000000315 0.000001602 0.000000290 24 6 0.000000152 -0.000000766 -0.000001539 25 6 -0.000000009 0.000000605 0.000005688 26 6 0.000000392 -0.000001800 -0.000002008 27 6 -0.000000165 0.000000949 -0.000000929 28 6 0.000000151 -0.000001042 -0.000001864 29 6 -0.000000215 0.000001617 -0.000000555 30 6 -0.000000088 0.000000630 -0.000001075 31 6 -0.000000423 0.000001283 -0.000000700 32 1 0.000000230 -0.000001382 -0.000002193 33 1 0.000000295 -0.000001507 0.000001614 34 1 0.000000480 -0.000002607 0.000001098 35 1 -0.000000453 0.000002174 -0.000002728 36 1 -0.000000366 0.000001755 -0.000003074 37 1 -0.000000233 0.000000701 -0.000004461 38 1 -0.000000286 0.000001798 0.000001939 39 1 -0.000000592 0.000003418 0.000000810 40 1 0.000000184 -0.000001183 -0.000000194 41 1 -0.000000724 0.000004259 0.000000958 42 1 0.000000615 -0.000002880 0.000003764 43 1 0.000000729 -0.000004402 -0.000002332 44 1 -0.000000131 0.000001631 0.000006626 45 1 0.000000471 -0.000003116 -0.000002656 46 1 -0.000000327 0.000001651 -0.000000462 47 1 0.000000255 -0.000001865 -0.000002184 48 1 -0.000000530 0.000002922 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000001827 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 0.000000033 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -6.37D-12 DEPred=-3.16D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.37941785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84333 0.00000 0.00000 0.00000 0.00000 -2.84333 D6 -0.75757 0.00000 0.00000 0.00000 0.00000 -0.75757 D7 1.35557 -0.00000 0.00000 0.00000 0.00000 1.35557 D8 3.03746 -0.00000 0.00000 -0.00001 -0.00001 3.03745 D9 0.00980 -0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02789 -0.00000 0.00000 -0.00000 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-3.13067 D102 0.02399 -0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.572089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700839 2.596264 2 9 0 -3.549674 -1.000779 1.766262 3 9 0 -6.991783 -0.957087 -1.399306 4 8 0 -0.814820 0.236789 -1.265376 5 7 0 -2.119597 2.019194 0.700782 6 7 0 1.555884 -1.052526 0.249821 7 7 0 -1.849190 2.725841 -0.421456 8 7 0 -3.659205 3.572156 0.623341 9 7 0 8.633521 0.989619 -1.670698 10 6 0 -1.514224 -0.222240 -0.134397 11 6 0 -0.878654 -1.580647 0.289024 12 6 0 -1.367571 0.817615 1.004284 13 6 0 -2.998773 -0.433039 -0.467701 14 6 0 -0.818991 -2.561777 -0.886256 15 6 0 0.489611 -1.408105 0.897906 16 6 0 -3.943028 -0.806612 0.487174 17 6 0 -3.470913 -0.247069 -1.766970 18 6 0 2.659178 -0.984081 1.074753 19 6 0 -5.286091 -0.989015 0.207881 20 6 0 -4.810043 -0.419432 -2.100336 21 6 0 -3.204275 2.529776 1.300469 22 6 0 2.417780 -1.300042 2.383198 23 6 0 -5.695323 -0.787505 -1.100865 24 6 0 3.954260 -0.573951 0.498317 25 6 0 -2.799557 3.644627 -0.422022 26 6 0 5.152433 -0.726680 1.207243 27 6 0 3.990783 -0.017012 -0.785932 28 6 0 6.357919 -0.324164 0.655474 29 6 0 5.190860 0.387006 -1.349293 30 6 0 6.380043 0.235786 -0.627385 31 6 0 7.626282 0.652400 -1.204482 32 1 0 -1.530045 -1.997422 1.061957 33 1 0 -0.313476 1.081801 1.108079 34 1 0 -1.735792 0.429444 1.952778 35 1 0 -0.160510 -2.178894 -1.666699 36 1 0 -1.815197 -2.714687 -1.308020 37 1 0 -0.436346 -3.526930 -0.546317 38 1 0 -1.012984 1.183535 -1.365873 39 1 0 -2.758175 0.034155 -2.532315 40 1 0 -5.982963 -1.275886 0.984896 41 1 0 -5.163920 -0.272630 -3.113430 42 1 0 -3.613709 2.120679 2.212666 43 1 0 3.102711 -1.306830 3.218050 44 1 0 -2.867093 4.390570 -1.200675 45 1 0 5.152896 -1.174253 2.194810 46 1 0 3.064538 0.097292 -1.336283 47 1 0 7.280886 -0.447216 1.210418 48 1 0 5.210553 0.819879 -2.342989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447635 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599716 4.266360 6.292706 0.000000 5 N 5.073764 3.507222 6.083323 2.957226 0.000000 6 N 2.560109 5.326255 8.705823 3.094898 4.811235 7 N 5.960510 4.643862 6.400501 2.824448 1.353472 8 N 7.159344 4.714870 5.975886 4.773097 2.188169 9 N 9.347971 12.814234 15.748443 9.486948 11.059542 10 C 3.851008 2.891657 5.669537 1.406764 2.467392 11 C 2.834447 3.106900 6.372569 2.392343 3.829927 12 C 3.663056 2.940874 6.368562 2.407124 1.449637 13 C 5.014880 2.369897 4.133600 2.419629 2.855126 14 C 3.920850 4.114510 6.398564 2.824131 5.019518 15 C 1.745011 4.151600 7.839124 3.014466 4.311983 16 C 5.234331 1.352219 3.588364 3.734407 3.369823 17 C 6.251443 3.613587 3.610516 2.746006 3.612728 18 C 2.534318 6.247264 9.963069 4.362956 5.656519 19 C 6.542722 2.333202 2.343813 4.864703 4.395333 20 C 7.400213 4.108172 2.353828 4.133956 4.586029 21 C 5.943022 3.577860 5.813107 4.189373 1.340465 22 C 1.715535 6.006719 10.147159 5.111129 5.868189 23 C 7.497856 3.587439 1.341132 4.989544 4.889714 24 C 3.981576 7.622263 11.115918 5.148985 6.607355 25 C 7.097789 5.189514 6.301239 4.032839 2.089274 26 C 4.705541 8.724351 12.422930 6.530714 7.789657 27 C 4.968966 8.021220 11.039779 4.836124 6.610082 28 C 6.079533 9.992600 13.521734 7.446645 8.795548 29 C 6.287214 9.382407 12.256667 6.008144 7.765927 30 C 6.759384 10.288727 13.447102 7.223094 8.785695 31 C 8.190407 11.681622 14.707693 8.451547 10.023987 32 H 2.775225 2.359713 6.080354 3.304500 4.075687 33 H 3.334278 3.904269 7.419153 2.568789 2.075252 34 H 3.346350 2.317433 6.386266 3.352882 2.059637 35 H 4.388049 4.965844 6.944826 2.534700 5.202589 36 H 4.787525 3.923914 5.467590 3.116694 5.151463 37 H 3.827502 4.628419 7.092633 3.850437 5.928581 38 H 5.212833 4.584353 6.350545 0.972470 2.488771 39 H 6.458630 4.491695 4.493296 2.328695 3.847216 40 H 6.949122 2.570431 2.608404 5.836233 5.085654 41 H 8.353043 5.191087 2.597650 4.752839 5.391528 42 H 5.823238 3.153867 5.824978 4.845575 2.128019 43 H 2.452410 6.815833 11.105905 6.150685 6.683680 44 H 8.043779 6.191548 6.756475 4.633563 3.130130 45 H 4.439174 8.714841 12.667204 7.041133 8.082040 46 H 4.898316 7.387783 10.111641 3.882513 5.892248 47 H 6.780116 10.858933 14.518255 8.493402 9.732008 48 H 7.108273 9.845929 12.367100 6.148688 8.027079 6 7 8 9 10 6 N 0.000000 7 N 5.130419 0.000000 8 N 6.980283 2.254773 0.000000 9 N 7.612601 10.698705 12.768838 0.000000 10 C 3.203524 2.980904 4.424087 10.334677 0.000000 11 C 2.491470 4.471305 5.864692 10.046305 1.558366 12 C 3.551511 2.430230 3.603360 10.354078 1.549000 13 C 4.652258 3.361875 4.203347 11.780552 1.536038 14 C 3.034558 5.407056 6.926098 10.128067 2.553835 15 C 1.297454 4.929525 6.487762 8.869615 2.547014 16 C 5.509523 4.205709 4.390069 12.886133 2.574282 17 C 5.475847 3.643980 4.509492 12.167826 2.548439 18 C 1.379295 6.027234 7.802886 6.864821 4.411319 19 C 6.842398 5.099853 4.860416 14.184485 3.864204 20 C 6.815356 4.634440 4.967456 13.524031 3.842684 21 C 6.049452 2.199937 1.323639 12.301761 3.533936 22 C 2.314179 6.502373 7.985309 7.766083 4.791722 23 C 7.380691 5.253374 5.111292 14.449867 4.328415 24 C 2.458250 6.739039 8.670103 5.389328 5.516190 25 C 6.440845 1.321879 1.355371 11.803539 4.085030 26 C 3.736041 7.974666 9.821706 4.831790 6.819002 27 C 2.841444 6.462304 8.566825 4.832301 5.547226 28 C 4.873870 8.821506 10.748262 3.509339 7.912328 29 C 4.224034 7.476184 9.610417 3.509752 6.841440 30 C 5.069689 8.600178 10.652801 2.595174 7.922896 31 C 6.470819 9.731231 11.799497 1.160001 9.244400 32 H 3.327965 4.961006 5.978788 10.940195 2.140744 33 H 2.964197 2.720434 4.198898 9.369036 2.164732 34 H 3.991419 3.305040 3.917086 10.998455 2.197746 35 H 2.808516 5.334669 7.110536 9.347431 2.830015 36 H 4.068641 5.512395 6.830440 11.091849 2.771330 37 H 3.274980 6.411619 7.883650 10.194407 3.500353 38 H 3.769552 1.992454 4.082275 9.653268 1.934936 39 H 5.247119 3.539372 4.825709 11.464119 2.713514 40 H 7.577891 5.922814 5.388329 15.027518 4.725739 41 H 7.554830 5.217757 5.568663 13.929972 4.711418 42 H 6.375475 3.227746 2.152861 12.897847 3.925024 43 H 3.356744 7.350495 8.732728 7.730678 5.807869 44 H 7.161980 2.101102 2.150413 12.002146 4.923943 45 H 4.091001 8.431179 10.131685 5.633759 7.126151 46 H 2.472618 5.647203 7.818154 5.649925 4.744649 47 H 5.836505 9.802530 11.669859 3.492125 8.900175 48 H 4.856456 7.560751 9.749192 3.492491 7.154476 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526766 2.528180 0.000000 14 C 1.532141 3.910930 3.075413 0.000000 15 C 1.507534 2.900736 3.870977 2.495323 0.000000 16 C 3.166825 3.088446 1.393901 3.837515 4.492080 17 C 3.567261 3.638331 1.394849 3.628529 4.912772 18 C 3.672808 4.412004 5.890265 4.293290 2.217677 19 C 4.447709 4.387820 2.448947 4.860627 5.831852 20 C 4.744817 4.797871 2.438521 4.689577 6.168733 21 C 4.829816 2.528380 3.456433 6.032848 5.414218 22 C 3.915454 4.551347 6.182101 4.770534 2.436310 23 C 5.075547 5.073215 2.792477 5.193526 6.529445 24 C 4.941083 5.523979 7.021234 5.352796 3.585983 25 C 5.612392 3.475187 4.082784 6.531279 6.171785 26 C 6.160065 6.703469 8.326694 6.588492 4.722493 27 C 5.226078 5.710817 7.009154 5.442409 4.126578 28 C 7.353980 7.817194 9.424493 7.674105 5.972499 29 C 6.587468 6.981243 8.277667 6.710293 5.511267 30 C 7.538429 7.938916 9.403989 7.727837 6.302862 31 C 8.919136 9.262577 10.705738 9.041838 7.719960 32 H 1.093361 2.820312 2.635206 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184325 2.624643 34 H 2.746495 1.088993 2.863166 4.224694 3.072744 35 H 2.167598 4.191684 3.541376 1.090545 2.755717 36 H 2.171107 4.245501 2.704239 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726279 38 H 3.224505 2.424309 2.713555 3.780876 3.754875 39 H 3.755015 3.880093 2.130443 3.634392 4.939093 40 H 5.160532 5.068034 3.424298 5.641040 6.474509 41 H 5.625932 5.705828 3.422496 5.392486 7.024424 42 H 4.988061 2.864141 3.752864 6.272094 5.569394 43 H 4.950297 5.421942 7.181670 5.813774 3.495943 44 H 6.467498 4.458297 4.880757 7.254564 7.021120 45 H 6.338514 6.921082 8.607442 6.861605 4.845912 46 H 4.583215 5.063665 6.148124 4.728104 3.726669 47 H 8.289253 8.742888 10.415742 8.629914 6.866031 48 H 7.054676 7.380782 8.513492 7.064918 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796808 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512647 4.146221 6.839461 4.231973 4.779309 22 C 6.655694 7.280753 1.367527 8.011140 8.550964 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900723 7.769915 1.475711 9.254227 9.142751 25 C 4.684836 4.171918 7.311844 5.296250 4.834808 26 C 9.124270 9.134445 2.510006 10.489534 10.501687 27 C 8.074009 7.529427 2.484058 9.380449 8.907532 28 C 10.313612 10.123247 3.780473 11.671561 11.503345 29 C 9.392829 8.694988 3.763681 10.681045 10.061435 30 C 10.435259 9.928401 4.269682 11.759952 11.305615 31 C 11.783011 11.147788 5.704832 13.092684 12.514534 32 H 2.751526 3.851433 4.310059 3.981735 4.821674 33 H 4.138269 4.472272 3.620172 5.461275 5.724224 34 H 2.923649 4.159910 4.699440 4.202537 5.157456 35 H 4.563964 3.834159 4.110204 5.585825 4.990181 36 H 3.375075 3.006854 5.356551 4.162091 3.855524 37 H 4.556868 4.632071 4.321599 5.525382 5.585763 38 H 3.997452 2.872094 4.913247 5.045405 4.186477 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413914 4.632939 7.091086 4.060322 5.146394 43 H 7.573001 8.317816 2.212377 8.918190 9.575197 44 H 5.569306 4.710943 8.037669 6.064282 5.265032 45 H 9.262127 9.535484 2.740314 10.628012 10.875577 46 H 7.297124 6.558674 2.673346 8.561396 7.928418 47 H 11.252933 11.158230 4.654763 12.618539 12.536045 48 H 9.718196 8.765731 4.630847 10.952560 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888201 0.000000 23 C 4.793337 8.844424 0.000000 24 C 7.843545 2.537864 9.783530 0.000000 25 C 2.091330 7.716191 5.337610 8.016076 0.000000 26 C 8.969269 3.031491 11.090757 1.400543 9.219381 27 C 7.912525 3.763494 9.721805 1.400290 7.723260 28 C 9.999828 4.411583 12.189343 2.421708 10.038510 29 C 9.060408 4.946472 10.952177 2.422041 8.678634 30 C 10.041821 5.207869 12.127892 2.794155 9.794255 31 C 11.273876 6.619061 13.399598 4.229327 10.874915 32 H 4.832749 4.221059 4.846777 5.693993 5.970475 33 H 3.238884 3.841726 6.110484 4.618105 3.884570 34 H 2.644494 4.519794 5.146221 5.958100 4.136263 35 H 6.343514 4.880741 5.735006 4.918788 6.513615 36 H 6.019813 5.791753 4.337318 6.413442 6.495755 37 H 6.910553 4.656944 5.955570 5.393401 7.551916 38 H 3.704525 5.656309 5.087192 5.589050 3.184285 39 H 4.595363 7.261739 3.369126 7.389947 4.182171 40 H 4.722686 8.516356 2.161401 9.973860 6.027018 41 H 5.583565 9.420757 2.144272 9.812070 5.308370 42 H 1.080324 6.936085 4.875463 8.214268 3.150689 43 H 7.627237 1.079887 9.814690 2.942651 8.520788 44 H 3.135597 8.553192 5.900958 8.606039 1.080414 45 H 9.184878 2.744480 11.344378 2.162215 9.659757 46 H 7.222704 4.025589 8.807579 2.146609 6.914266 47 H 10.899963 5.074694 13.184833 3.404348 11.001062 48 H 9.327801 5.884767 11.093453 3.405004 8.708110 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803779 6.149492 8.073723 7.527960 8.391101 33 H 5.758177 4.829214 6.832943 6.067877 6.966403 34 H 7.024250 6.363451 8.231590 7.673589 8.518304 35 H 6.212555 4.762637 7.163968 5.943210 7.049091 36 H 7.669850 6.423350 8.738978 7.662052 8.736734 37 H 6.492367 5.654769 7.606843 6.901385 7.786384 38 H 6.948541 5.178352 7.790329 6.254791 7.490023 39 H 8.782988 6.971434 9.664035 8.044327 9.336832 40 H 11.151149 10.207654 12.381909 11.535509 12.559001 41 H 11.193816 9.449400 12.122709 10.524674 11.819559 42 H 9.271655 8.449237 10.384387 9.654720 10.559062 43 H 2.929382 4.299323 4.257794 5.300007 5.282796 44 H 9.813110 8.162674 10.524964 8.998956 10.153837 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280826 3.311160 0.000000 34 H 9.882632 2.593371 1.778221 0.000000 35 H 8.298433 3.058451 4.284265 4.731338 0.000000 36 H 10.024446 2.492503 4.744051 4.530416 1.775871 37 H 9.105271 2.474291 4.898216 4.856638 1.774414 38 H 8.657082 4.034873 2.572956 3.479160 3.481829 39 H 10.487245 4.307482 4.508501 4.617096 3.520616 40 H 13.918449 4.511655 6.141412 4.677971 6.461218 41 H 12.964915 5.797742 6.571334 6.157227 5.546258 42 H 11.839347 4.756527 3.631931 2.540550 6.742432 43 H 6.622693 5.156363 4.672031 5.294022 5.938846 44 H 11.139338 6.907506 4.774857 5.187931 7.120437 45 H 4.583611 6.828078 6.012652 7.077036 6.644760 46 H 4.597285 5.590131 4.284290 5.828500 3.961203 47 H 2.675854 8.947496 7.747432 9.089560 8.163999 48 H 2.675816 8.060180 6.518694 8.176659 6.188564 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980330 4.815876 0.000000 39 H 3.153449 4.692164 2.393188 0.000000 40 H 4.969697 6.178735 6.022919 4.948357 0.000000 41 H 4.520740 6.287328 4.733354 2.493877 4.298097 42 H 6.245850 7.042948 4.521941 5.253605 4.319426 43 H 6.830314 5.623543 6.644789 8.319551 9.356143 44 H 7.183501 8.308039 3.708110 4.556696 6.825987 45 H 7.949658 6.654960 7.500380 9.294675 11.201856 46 H 5.632037 5.100512 4.219833 5.944616 9.440909 47 H 9.706837 8.492728 8.836567 10.724855 13.291623 48 H 7.932559 7.349167 6.310263 8.009609 11.864310 41 42 43 44 45 41 H 0.000000 42 H 6.041389 0.000000 43 H 10.463958 7.607163 0.000000 44 H 5.538906 4.166622 9.360773 0.000000 45 H 11.637311 9.365376 2.295181 10.335221 0.000000 46 H 8.426305 7.828673 4.766022 7.323583 4.294959 47 H 13.175710 11.237918 4.714517 11.497783 2.454782 48 H 10.460251 10.015672 6.315936 8.905227 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833807 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973715624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8552556809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2520 2063. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 -0.000003620 -0.000002239 2 9 0.000000384 -0.000002263 -0.000000328 3 9 -0.000000363 0.000002018 0.000000459 4 8 -0.000000328 0.000001589 0.000000606 5 7 0.000000196 -0.000000860 0.000003256 6 7 0.000000024 -0.000000351 -0.000001636 7 7 -0.000000265 0.000000419 0.000004218 8 7 0.000000360 -0.000000524 0.000005831 9 7 -0.000000406 0.000001939 -0.000000534 10 6 0.000000009 0.000000211 0.000000179 11 6 -0.000000016 -0.000000426 -0.000001843 12 6 0.000000279 -0.000001319 0.000001572 13 6 -0.000000092 0.000000646 0.000000387 14 6 -0.000000282 0.000001227 -0.000003034 15 6 0.000000151 -0.000001127 -0.000001956 16 6 0.000000181 -0.000000523 -0.000000161 17 6 -0.000000435 0.000002367 0.000000542 18 6 0.000000382 -0.000001469 -0.000001733 19 6 -0.000000081 -0.000000122 -0.000000034 20 6 -0.000000438 0.000002876 0.000000646 21 6 0.000000483 -0.000001755 0.000004238 22 6 0.000000528 -0.000003327 -0.000002295 23 6 -0.000000251 0.000001580 0.000000530 24 6 0.000000055 -0.000000835 -0.000001594 25 6 0.000000082 0.000000621 0.000005488 26 6 0.000000136 -0.000001768 -0.000002051 27 6 -0.000000194 0.000000786 -0.000000717 28 6 0.000000181 -0.000001083 -0.000001714 29 6 -0.000000412 0.000001620 -0.000000678 30 6 -0.000000219 0.000000570 -0.000000957 31 6 0.000000011 0.000001450 -0.000000949 32 1 0.000000173 -0.000001426 -0.000002183 33 1 0.000000292 -0.000001487 0.000001647 34 1 0.000000473 -0.000002567 0.000001100 35 1 -0.000000436 0.000002197 -0.000002769 36 1 -0.000000378 0.000001753 -0.000003068 37 1 -0.000000202 0.000000701 -0.000004478 38 1 -0.000000286 0.000001808 0.000001910 39 1 -0.000000575 0.000003376 0.000000784 40 1 0.000000214 -0.000001138 -0.000000170 41 1 -0.000000706 0.000004218 0.000000957 42 1 0.000000600 -0.000002883 0.000003806 43 1 0.000000716 -0.000004439 -0.000002360 44 1 -0.000000167 0.000001663 0.000006630 45 1 0.000000492 -0.000003065 -0.000002640 46 1 -0.000000279 0.000001629 -0.000000489 47 1 0.000000295 -0.000001809 -0.000002152 48 1 -0.000000496 0.000002921 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000096 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.36D-12 DEPred=-3.57D-12 R= 3.82D-01 Trust test= 3.82D-01 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.12051606D-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= 2.70540813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 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 0.000218 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.302507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763377 -1.700933 2.596233 2 9 0 -3.549674 -1.000703 1.766281 3 9 0 -6.991801 -0.957077 -1.399269 4 8 0 -0.814832 0.236760 -1.265411 5 7 0 -2.119559 2.019193 0.700763 6 7 0 1.555872 -1.052535 0.249812 7 7 0 -1.849180 2.725824 -0.421491 8 7 0 -3.659116 3.572209 0.623385 9 7 0 8.633493 0.989722 -1.670646 10 6 0 -1.514225 -0.222253 -0.134419 11 6 0 -0.878665 -1.580667 0.289000 12 6 0 -1.367540 0.817606 1.004254 13 6 0 -2.998779 -0.433040 -0.467703 14 6 0 -0.819008 -2.561793 -0.886283 15 6 0 0.489601 -1.408138 0.897885 16 6 0 -3.943033 -0.806571 0.487189 17 6 0 -3.470925 -0.247113 -1.766977 18 6 0 2.659167 -0.984115 1.074745 19 6 0 -5.286100 -0.988967 0.207911 20 6 0 -4.810058 -0.419473 -2.100330 21 6 0 -3.204190 2.529817 1.300498 22 6 0 2.417772 -1.300125 2.383178 23 6 0 -5.695337 -0.787499 -1.100840 24 6 0 3.954246 -0.573959 0.498321 25 6 0 -2.799515 3.644643 -0.422019 26 6 0 5.152414 -0.726639 1.207267 27 6 0 3.990772 -0.017041 -0.785937 28 6 0 6.357896 -0.324096 0.655510 29 6 0 5.190846 0.387005 -1.349287 30 6 0 6.380022 0.235834 -0.627357 31 6 0 7.626257 0.652479 -1.204442 32 1 0 -1.530060 -1.997439 1.061931 33 1 0 -0.313441 1.081780 1.108028 34 1 0 -1.735747 0.429444 1.952757 35 1 0 -0.160528 -2.178909 -1.666727 36 1 0 -1.815215 -2.714699 -1.308045 37 1 0 -0.436365 -3.526948 -0.546347 38 1 0 -1.012998 1.183505 -1.365918 39 1 0 -2.758187 0.034076 -2.532335 40 1 0 -5.982970 -1.275803 0.984941 41 1 0 -5.163937 -0.272706 -3.113428 42 1 0 -3.613597 2.120737 2.212715 43 1 0 3.102703 -1.306946 3.218030 44 1 0 -2.867062 4.390583 -1.200674 45 1 0 5.152875 -1.174191 2.194843 46 1 0 3.064533 0.097227 -1.336304 47 1 0 7.280857 -0.447109 1.210471 48 1 0 5.210541 0.819862 -2.342989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755577 4.676628 0.000000 4 O 4.599749 4.266360 6.292702 0.000000 5 N 5.073801 3.507182 6.083342 2.957231 0.000000 6 N 2.560109 5.326252 8.705819 3.094902 4.811201 7 N 5.960561 4.643816 6.400496 2.824449 1.353472 8 N 7.159370 4.714839 5.975981 4.773124 2.188168 9 N 9.347973 12.814204 15.748444 9.486940 11.059454 10 C 3.851028 2.891660 5.669537 1.406765 2.467395 11 C 2.834447 3.106929 6.372562 2.392343 3.829928 12 C 3.663092 2.940857 6.368574 2.407124 1.449638 13 C 5.014885 2.369896 4.133600 2.419627 2.855133 14 C 3.920833 4.114563 6.398566 2.824120 5.019519 15 C 1.745012 4.151608 7.839116 3.014479 4.311979 16 C 5.234333 1.352219 3.588365 3.734405 3.369809 17 C 6.251440 3.613587 3.610516 2.746002 3.612764 18 C 2.534319 6.247256 9.963065 4.362974 5.656496 19 C 6.542717 2.333202 2.343813 4.864701 4.395328 20 C 7.400203 4.108172 2.353828 4.133952 4.586065 21 C 5.943043 3.577832 5.813189 4.189395 1.340465 22 C 1.715535 6.006714 10.147149 5.111159 5.868199 23 C 7.497846 3.587438 1.341132 4.989541 4.889732 24 C 3.981577 7.622247 11.115916 5.148993 6.607309 25 C 7.097832 5.189473 6.301278 4.032857 2.089274 26 C 4.705541 8.724330 12.422926 6.530720 7.789591 27 C 4.968968 8.021205 11.039781 4.836129 6.610043 28 C 6.079533 9.992575 13.521730 7.446646 8.795470 29 C 6.287216 9.382386 12.256669 6.008143 7.765871 30 C 6.759386 10.288702 13.447102 7.223091 8.785622 31 C 8.190409 11.681594 14.707694 8.451540 10.023904 32 H 2.775221 2.359752 6.080335 3.304499 4.075694 33 H 3.334334 3.904259 7.419163 2.568787 2.075252 34 H 3.346369 2.317417 6.386284 3.352882 2.059637 35 H 4.388039 4.965886 6.944833 2.534685 5.202583 36 H 4.787509 3.923979 5.467595 3.116680 5.151472 37 H 3.827469 4.628483 7.092634 3.850427 5.928583 38 H 5.212881 4.584339 6.350534 0.972470 2.488779 39 H 6.458627 4.491695 4.493296 2.328691 3.847265 40 H 6.949115 2.570429 2.608406 5.836230 5.085636 41 H 8.353030 5.191087 2.597650 4.752835 5.391575 42 H 5.823242 3.153851 5.825086 4.845598 2.128018 43 H 2.452408 6.815826 11.105894 6.150720 6.683701 44 H 8.043827 6.191506 6.756506 4.633582 3.130130 45 H 4.439174 8.714822 12.667199 7.041142 8.081972 46 H 4.898320 7.387774 10.111645 3.882521 5.892232 47 H 6.780115 10.858904 14.518250 8.493401 9.731920 48 H 7.108276 9.845909 12.367104 6.148683 8.027028 6 7 8 9 10 6 N 0.000000 7 N 5.130402 0.000000 8 N 6.980251 2.254773 0.000000 9 N 7.612601 10.698639 12.768714 0.000000 10 C 3.203513 2.980900 4.424112 10.334653 0.000000 11 C 2.491471 4.471304 5.864712 10.046306 1.558366 12 C 3.551471 2.430231 3.603362 10.354003 1.549000 13 C 4.652252 3.361865 4.203396 11.780539 1.536038 14 C 3.034571 5.407048 6.926130 10.128093 2.553834 15 C 1.297454 4.929532 6.487761 8.869615 2.547016 16 C 5.509519 4.205678 4.390087 12.886114 2.574283 17 C 5.475840 3.644000 4.509597 12.167825 2.548439 18 C 1.379296 6.027235 7.802853 6.864822 4.411316 19 C 6.842395 5.099827 4.860455 14.184472 3.864205 20 C 6.815350 4.634456 4.967576 13.524035 3.842683 21 C 6.049411 2.199936 1.323639 12.301640 3.533958 22 C 2.314179 6.502408 7.985303 7.766085 4.791732 23 C 7.380687 5.253368 5.111380 14.449864 4.328415 24 C 2.458250 6.739020 8.670042 5.389329 5.516179 25 C 6.440825 1.321879 1.355371 11.803446 4.085042 26 C 3.736046 7.974627 9.821612 4.831790 6.818988 27 C 2.841437 6.462289 8.566778 4.832302 5.547214 28 C 4.873874 8.821454 10.748151 3.509340 7.912310 29 C 4.224030 7.476152 9.610347 3.509752 6.841423 30 C 5.069689 8.600129 10.652702 2.595174 7.922876 31 C 6.470820 9.731171 11.799382 1.160001 9.244378 32 H 3.327966 4.961007 5.978811 10.940198 2.140745 33 H 2.964147 2.720442 4.198887 9.368945 2.164731 34 H 3.991371 3.305039 3.917084 10.998369 2.197745 35 H 2.808535 5.334657 7.110562 9.347462 2.830012 36 H 4.068653 5.512388 6.830491 11.091877 2.771332 37 H 3.274996 6.411614 7.883681 10.194444 3.500353 38 H 3.769556 1.992458 4.082300 9.653248 1.934935 39 H 5.247110 3.539415 4.825829 11.464124 2.713512 40 H 7.577889 5.922777 5.388343 15.027500 4.725740 41 H 7.554823 5.217788 5.568808 13.929983 4.711416 42 H 6.375426 3.227745 2.152861 12.897709 3.925049 43 H 3.356744 7.350544 8.732727 7.730684 5.807882 44 H 7.161968 2.101103 2.150413 12.002063 4.923955 45 H 4.091012 8.431139 10.131583 5.633758 7.126140 46 H 2.472604 5.647210 7.818141 5.649925 4.744641 47 H 5.836511 9.802469 11.669730 3.492126 8.900155 48 H 4.856449 7.560721 9.749133 3.492492 7.154457 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526763 2.528184 0.000000 14 C 1.532141 3.910928 3.075419 0.000000 15 C 1.507534 2.900728 3.870974 2.495322 0.000000 16 C 3.166837 3.088441 1.393900 3.837546 4.492081 17 C 3.567242 3.638348 1.394849 3.628502 4.912762 18 C 3.672809 4.411977 5.890262 4.293297 2.217678 19 C 4.447715 4.387822 2.448947 4.860653 5.831851 20 C 4.744799 4.797888 2.438521 4.689554 6.168722 21 C 4.829831 2.528381 3.456479 6.032876 5.414210 22 C 3.915454 4.551351 6.182102 4.770526 2.436309 23 C 5.075540 5.073225 2.792477 5.193529 6.529437 24 C 4.941084 5.523933 7.021227 5.352809 3.585983 25 C 5.612403 3.475189 4.082804 6.531293 6.171792 26 C 6.160072 6.703410 8.326684 6.588521 4.722497 27 C 5.226072 5.710773 7.009148 5.442409 4.126574 28 C 7.353986 7.817127 9.424481 7.674136 5.972502 29 C 6.587463 6.981189 8.277658 6.710299 5.511263 30 C 7.538430 7.938850 9.403978 7.727858 6.302863 31 C 8.919137 9.262505 10.705725 9.041862 7.719960 32 H 1.093361 2.820323 2.635196 2.149331 2.110265 33 H 2.842342 1.091642 3.462464 4.184316 2.624638 34 H 2.746493 1.088993 2.863172 4.224696 3.072724 35 H 2.167598 4.191673 3.541383 1.090545 2.755720 36 H 2.171108 4.245506 2.704250 1.092562 3.447522 37 H 2.163665 4.706018 4.018012 1.092473 2.726275 38 H 3.224506 2.424314 2.713547 3.780865 3.754893 39 H 3.754987 3.880113 2.130443 3.634341 4.939080 40 H 5.160544 5.068030 3.424298 5.641078 6.474509 41 H 5.625907 5.705849 3.422496 5.392449 7.024410 42 H 4.988078 2.864140 3.752922 6.272129 5.569377 43 H 4.950296 5.421955 7.181673 5.813763 3.495943 44 H 6.467509 4.458300 4.880772 7.254578 7.021132 45 H 6.338528 6.921024 8.607434 6.861644 4.845922 46 H 4.583202 5.063638 6.148122 4.728085 3.726660 47 H 8.289262 8.742815 10.415728 8.629952 6.866036 48 H 7.054667 7.380731 8.513484 7.064916 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630670 6.796807 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512669 4.146310 6.839418 4.232013 4.779409 22 C 6.655689 7.280753 1.367527 8.011132 8.550959 23 C 2.364904 2.384065 8.635368 1.385963 1.384970 24 C 7.900712 7.769914 1.475711 9.254219 9.142750 25 C 4.684826 4.171985 7.311834 5.296249 4.834878 26 C 9.124256 9.134442 2.510007 10.489523 10.501685 27 C 8.074000 7.529428 2.484058 9.380444 8.907535 28 C 10.313595 10.123245 3.780473 11.671548 11.503345 29 C 9.392817 8.694989 3.763681 10.681037 10.061438 30 C 10.435243 9.928400 4.269683 11.759941 11.305617 31 C 11.782993 11.147787 5.704833 13.092672 12.514536 32 H 2.751533 3.851404 4.310060 3.981733 4.821644 33 H 4.138267 4.472283 3.620142 5.461277 5.724237 34 H 2.923650 4.159927 4.699396 4.202545 5.157476 35 H 4.563991 3.834138 4.110217 5.585850 4.990166 36 H 3.375119 3.006822 5.356557 4.162128 3.855497 37 H 4.556903 4.632042 4.321604 5.525412 5.585736 38 H 3.997438 2.872093 4.913269 5.045391 4.186474 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647525 1.082441 3.409973 41 H 3.839279 2.163302 8.902127 3.399889 1.083115 42 H 3.413957 4.633036 7.091026 4.060390 5.146508 43 H 7.572996 8.317820 2.212377 8.918181 9.575194 44 H 5.569291 4.711005 8.037669 6.064273 5.265098 45 H 9.262115 9.535482 2.740315 10.628001 10.875575 46 H 7.297119 6.558678 2.673346 8.561395 7.928423 47 H 11.252913 11.158226 4.654763 12.618524 12.536044 48 H 9.718184 8.765733 4.630847 10.952553 10.099863 21 22 23 24 25 21 C 0.000000 22 C 6.888186 0.000000 23 C 4.793415 8.844416 0.000000 24 C 7.843477 2.537865 9.783526 0.000000 25 C 2.091331 7.716212 5.337646 8.016042 0.000000 26 C 8.969171 3.031488 11.090751 1.400543 9.219319 27 C 7.912470 3.763499 9.721805 1.400290 7.723235 28 C 9.999716 4.411581 12.189337 2.421708 10.038433 29 C 9.060333 4.946477 10.952176 2.422041 8.678588 30 C 10.041719 5.207871 12.127890 2.794156 9.794185 31 C 11.273763 6.619064 13.399595 4.229328 10.874832 32 H 4.832771 4.221057 4.846758 5.693994 5.970486 33 H 3.238871 3.841744 6.110493 4.618048 3.884569 34 H 2.644491 4.519777 5.146238 5.958039 4.136263 35 H 6.343533 4.880739 5.735012 4.918807 6.513625 36 H 6.019858 5.791746 4.337324 6.413456 6.495777 37 H 6.910578 4.656925 5.955572 5.393417 7.551930 38 H 3.704545 5.656352 5.087182 5.589059 3.184303 39 H 4.595460 7.261742 3.369127 7.389949 4.182264 40 H 4.722704 8.516345 2.161401 9.973849 6.026998 41 H 5.583680 9.420752 2.144273 9.812072 5.308464 42 H 1.080324 6.936048 4.875565 8.214182 3.150689 43 H 7.627226 1.079887 9.814682 2.942654 8.520819 44 H 3.135597 8.553223 5.900986 8.606016 1.080414 45 H 9.184774 2.744471 11.344372 2.162216 9.659691 46 H 7.222680 4.025597 8.807582 2.146609 6.914270 47 H 10.899836 5.074690 13.184826 3.404348 11.000971 48 H 9.327735 5.884773 11.093454 3.405004 8.708071 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399914 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149486 8.073730 7.527956 8.391103 33 H 5.758107 4.829157 6.832861 6.067806 6.966322 34 H 7.024176 6.363397 8.231509 7.673525 8.518227 35 H 6.212590 4.762642 7.164005 5.943221 7.049118 36 H 7.669878 6.423352 8.739009 7.662060 8.736756 37 H 6.492406 5.654767 7.606885 6.901394 7.786413 38 H 6.948542 5.178359 7.790322 6.254787 7.490014 39 H 8.782990 6.971439 9.664037 8.044332 9.336836 40 H 11.151134 10.207646 12.381892 11.535498 12.558986 41 H 11.193818 9.449407 12.122713 10.524683 11.819567 42 H 9.271538 8.449168 10.384256 9.654631 10.558944 43 H 2.929374 4.299334 4.257791 5.300018 5.282802 44 H 9.813060 8.162662 10.524898 8.998923 10.153778 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280738 3.311175 0.000000 34 H 9.882549 2.593384 1.778220 0.000000 35 H 8.298463 3.058451 4.284244 4.731330 0.000000 36 H 10.024471 2.492500 4.744048 4.530428 1.775870 37 H 9.105305 2.474293 4.898208 4.856640 1.774414 38 H 8.657066 4.034874 2.572963 3.479164 3.481813 39 H 10.487249 4.307446 4.508515 4.617115 3.520570 40 H 13.918432 4.511662 6.141410 4.677974 6.461252 41 H 12.964925 5.797705 6.571350 6.157250 5.546230 42 H 11.839218 4.756554 3.631914 2.540545 6.742456 43 H 6.622699 5.156360 4.672061 5.294012 5.938842 44 H 11.139264 6.907516 4.774858 5.187931 7.120447 45 H 4.583610 6.828093 6.012585 7.076960 6.644805 46 H 4.597284 5.590120 4.284251 5.828463 3.961185 47 H 2.675855 8.947506 7.747345 9.089471 8.164044 48 H 2.675816 8.060172 6.518626 8.176600 6.188565 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980314 4.815866 0.000000 39 H 3.153387 4.692110 2.393198 0.000000 40 H 4.969747 6.178781 6.022902 4.948357 0.000000 41 H 4.520695 6.287284 4.733354 2.493877 4.298097 42 H 6.245909 7.042981 4.521961 5.253702 4.319472 43 H 6.830303 5.623518 6.644842 8.319559 9.356128 44 H 7.183519 8.308052 3.708128 4.556789 6.825959 45 H 7.949696 6.655013 7.500383 9.294677 11.201841 46 H 5.632022 5.100486 4.219850 5.944623 9.440905 47 H 9.706875 8.492781 8.836556 10.724856 13.291603 48 H 7.932558 7.349165 6.310257 8.009615 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041517 0.000000 43 H 10.463955 7.607125 0.000000 44 H 5.539000 4.166622 9.360816 0.000000 45 H 11.637312 9.365250 2.295156 10.335166 0.000000 46 H 8.426312 7.828636 4.766037 7.323600 4.294959 47 H 13.175714 11.237769 4.714508 11.497702 2.454780 48 H 10.460262 10.015594 6.315950 8.905201 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833781 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8964952322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8543794755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000002 0.000002 0.000004 Rot= 1.000000 -0.000003 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3032 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2901 1144. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003402 -0.000002508 2 9 0.000000390 -0.000002226 -0.000000548 3 9 -0.000000261 0.000002039 0.000000549 4 8 -0.000000127 0.000001873 0.000000604 5 7 0.000000412 -0.000000999 0.000003310 6 7 0.000000476 -0.000000240 -0.000001654 7 7 0.000000420 0.000000706 0.000003933 8 7 -0.000000020 -0.000001066 0.000005628 9 7 -0.000000351 0.000001969 -0.000000613 10 6 -0.000000168 0.000000207 0.000000191 11 6 0.000000012 -0.000000211 -0.000001645 12 6 0.000000093 -0.000001313 0.000001376 13 6 -0.000000145 0.000000765 -0.000000170 14 6 -0.000000212 0.000000955 -0.000003286 15 6 0.000000057 -0.000001649 -0.000001485 16 6 -0.000000217 -0.000000728 0.000000376 17 6 -0.000000344 0.000002449 0.000000739 18 6 -0.000000139 -0.000001701 -0.000002092 19 6 0.000000395 -0.000000178 0.000000278 20 6 -0.000000668 0.000002891 0.000000782 21 6 0.000000250 -0.000001538 0.000004217 22 6 0.000000596 -0.000003161 -0.000002019 23 6 -0.000000344 0.000001645 0.000000008 24 6 0.000000193 -0.000000747 -0.000001497 25 6 -0.000000059 0.000000486 0.000006001 26 6 0.000000395 -0.000001829 -0.000002067 27 6 -0.000000183 0.000001048 -0.000000998 28 6 0.000000058 -0.000001222 -0.000001514 29 6 -0.000000394 0.000001575 -0.000000533 30 6 -0.000000151 0.000000717 -0.000001267 31 6 -0.000000230 0.000001282 -0.000000728 32 1 0.000000282 -0.000001308 -0.000002173 33 1 0.000000340 -0.000001570 0.000001576 34 1 0.000000508 -0.000002608 0.000001098 35 1 -0.000000446 0.000002180 -0.000002674 36 1 -0.000000355 0.000001786 -0.000003038 37 1 -0.000000275 0.000000709 -0.000004416 38 1 -0.000000297 0.000001807 0.000001974 39 1 -0.000000548 0.000003452 0.000000864 40 1 0.000000140 -0.000001208 -0.000000219 41 1 -0.000000767 0.000004272 0.000000956 42 1 0.000000591 -0.000002770 0.000003795 43 1 0.000000712 -0.000004367 -0.000002344 44 1 -0.000000096 0.000001591 0.000006593 45 1 0.000000491 -0.000003100 -0.000002687 46 1 -0.000000273 0.000001646 -0.000000426 47 1 0.000000314 -0.000001858 -0.000002202 48 1 -0.000000507 0.000002947 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000107 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -2.50D-11 DEPred=-8.30D-11 R= 3.01D-01 Trust test= 3.01D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.93041975D-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: 0.54256 0.45744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 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-0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 -0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 -0.00000 0.00000 -3.11922 D105 3.13285 0.00000 0.00000 -0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 -0.00000 -0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 -0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 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 0.000020 0.000004 NO Predicted change in Energy=-4.922935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763379 -1.700899 2.596244 2 9 0 -3.549671 -1.000733 1.766274 3 9 0 -6.991795 -0.957068 -1.399278 4 8 0 -0.814825 0.236768 -1.265398 5 7 0 -2.119569 2.019191 0.700769 6 7 0 1.555876 -1.052535 0.249815 7 7 0 -1.849180 2.725828 -0.421479 8 7 0 -3.659153 3.572178 0.623362 9 7 0 8.633501 0.989691 -1.670664 10 6 0 -1.514223 -0.222250 -0.134412 11 6 0 -0.878661 -1.580662 0.289008 12 6 0 -1.367548 0.817607 1.004264 13 6 0 -2.998776 -0.433039 -0.467702 14 6 0 -0.819003 -2.561791 -0.886272 15 6 0 0.489605 -1.408129 0.897893 16 6 0 -3.943029 -0.806585 0.487184 17 6 0 -3.470921 -0.247091 -1.766973 18 6 0 2.659171 -0.984104 1.074748 19 6 0 -5.286095 -0.988981 0.207902 20 6 0 -4.810053 -0.419448 -2.100330 21 6 0 -3.204222 2.529794 1.300483 22 6 0 2.417774 -1.300093 2.383186 23 6 0 -5.695332 -0.787493 -1.100847 24 6 0 3.954251 -0.573956 0.498320 25 6 0 -2.799531 3.644629 -0.422024 26 6 0 5.152420 -0.726653 1.207259 27 6 0 3.990775 -0.017030 -0.785935 28 6 0 6.357903 -0.324118 0.655498 29 6 0 5.190849 0.387006 -1.349289 30 6 0 6.380028 0.235819 -0.627367 31 6 0 7.626265 0.652454 -1.204456 32 1 0 -1.530055 -1.997433 1.061941 33 1 0 -0.313449 1.081784 1.108045 34 1 0 -1.735759 0.429441 1.952765 35 1 0 -0.160518 -2.178912 -1.666714 36 1 0 -1.815210 -2.714694 -1.308037 37 1 0 -0.436366 -3.526947 -0.546332 38 1 0 -1.012989 1.183514 -1.365901 39 1 0 -2.758183 0.034112 -2.532326 40 1 0 -5.982967 -1.275830 0.984926 41 1 0 -5.163933 -0.272665 -3.113425 42 1 0 -3.613639 2.120708 2.212693 43 1 0 3.102705 -1.306900 3.218038 44 1 0 -2.867076 4.390569 -1.200680 45 1 0 5.152882 -1.174213 2.194831 46 1 0 3.064533 0.097249 -1.336296 47 1 0 7.280867 -0.447144 1.210452 48 1 0 5.210544 0.819869 -2.342989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599736 4.266360 6.292705 0.000000 5 N 5.073784 3.507197 6.083330 2.957229 0.000000 6 N 2.560109 5.326250 8.705821 3.094899 4.811211 7 N 5.960539 4.643833 6.400493 2.824448 1.353472 8 N 7.159357 4.714844 5.975923 4.773109 2.188169 9 N 9.347973 12.814211 15.748441 9.486938 11.059479 10 C 3.851020 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106916 6.372566 2.392344 3.829927 12 C 3.663075 2.940864 6.368568 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855128 14 C 3.920840 4.114541 6.398568 2.824126 5.019518 15 C 1.745011 4.151602 7.839120 3.014474 4.311979 16 C 5.234330 1.352219 3.588365 3.734407 3.369812 17 C 6.251441 3.613587 3.610516 2.746004 3.612746 18 C 2.534319 6.247255 9.963066 4.362965 5.656499 19 C 6.542717 2.333202 2.343813 4.864702 4.395327 20 C 7.400208 4.108172 2.353828 4.133954 4.586046 21 C 5.943032 3.577837 5.813143 4.189384 1.340465 22 C 1.715535 6.006712 10.147152 5.111145 5.868190 23 C 7.497850 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622249 11.115916 5.148986 6.607320 25 C 7.097813 5.189484 6.301248 4.032847 2.089274 26 C 4.705541 8.724334 12.422926 6.530714 7.789609 27 C 4.968967 8.021207 11.039779 4.836123 6.610052 28 C 6.079533 9.992580 13.521730 7.446642 8.795492 29 C 6.287215 9.382390 12.256666 6.008139 7.765885 30 C 6.759385 10.288707 13.447100 7.223088 8.785642 31 C 8.190408 11.681600 14.707692 8.451539 10.023927 32 H 2.775223 2.359734 6.080343 3.304500 4.075689 33 H 3.334310 3.904263 7.419157 2.568786 2.075252 34 H 3.346357 2.317424 6.386276 3.352882 2.059637 35 H 4.388040 4.965870 6.944838 2.534696 5.202588 36 H 4.787517 3.923953 5.467597 3.116684 5.151466 37 H 3.827483 4.628452 7.092634 3.850434 5.928582 38 H 5.212861 4.584344 6.350538 0.972470 2.488775 39 H 6.458630 4.491694 4.493296 2.328694 3.847242 40 H 6.949116 2.570430 2.608405 5.836232 5.085641 41 H 8.353036 5.191087 2.597651 4.752838 5.391552 42 H 5.823237 3.153851 5.825030 4.845586 2.128019 43 H 2.452409 6.815824 11.105897 6.150704 6.683687 44 H 8.043806 6.191518 6.756477 4.633571 3.130130 45 H 4.439174 8.714825 12.667200 7.041135 8.081991 46 H 4.898318 7.387773 10.111642 3.882514 5.892233 47 H 6.780115 10.858911 14.518251 8.493398 9.731946 48 H 7.108275 9.845912 12.367101 6.148681 8.027041 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980261 2.254773 0.000000 9 N 7.612601 10.698655 12.768756 0.000000 10 C 3.203515 2.980900 4.424097 10.334658 0.000000 11 C 2.491470 4.471303 5.864699 10.046305 1.558366 12 C 3.551483 2.430230 3.603360 10.354024 1.549000 13 C 4.652254 3.361866 4.203365 11.780541 1.536038 14 C 3.034568 5.407052 6.926112 10.128086 2.553835 15 C 1.297454 4.929529 6.487759 8.869615 2.547015 16 C 5.509519 4.205688 4.390068 12.886118 2.574282 17 C 5.475844 3.643987 4.509540 12.167823 2.548439 18 C 1.379295 6.027230 7.802863 6.864821 4.411315 19 C 6.842395 5.099834 4.860424 14.184474 3.864204 20 C 6.815353 4.634444 4.967509 13.524032 3.842684 21 C 6.049423 2.199937 1.323639 12.301680 3.533946 22 C 2.314179 6.502390 7.985302 7.766084 4.791726 23 C 7.380688 5.253365 5.111326 14.449863 4.328415 24 C 2.458250 6.739021 8.670062 5.389329 5.516181 25 C 6.440830 1.321879 1.355371 11.803475 4.085033 26 C 3.736044 7.974635 9.821645 4.831790 6.818990 27 C 2.841440 6.462288 8.566792 4.832301 5.547215 28 C 4.873872 8.821466 10.748189 3.509340 7.912313 29 C 4.224031 7.476157 9.610370 3.509752 6.841426 30 C 5.069689 8.600139 10.652735 2.595174 7.922880 31 C 6.470819 9.731186 11.799422 1.160001 9.244383 32 H 3.327965 4.961005 5.978794 10.940197 2.140744 33 H 2.964162 2.720439 4.198894 9.368971 2.164731 34 H 3.991385 3.305040 3.917085 10.998394 2.197745 35 H 2.808526 5.334666 7.110551 9.347450 2.830016 36 H 4.068648 5.512388 6.830461 11.091867 2.771329 37 H 3.274996 6.411616 7.883662 10.194441 3.500354 38 H 3.769552 1.992456 4.082287 9.653249 1.934936 39 H 5.247115 3.539392 4.825767 11.464120 2.713513 40 H 7.577889 5.922789 5.388323 15.027503 4.725740 41 H 7.554828 5.217770 5.568730 13.929978 4.711417 42 H 6.375441 3.227746 2.152861 12.897756 3.925035 43 H 3.356744 7.350520 8.732724 7.730682 5.807875 44 H 7.161970 2.101102 2.150413 12.002088 4.923946 45 H 4.091008 8.431148 10.131619 5.633759 7.126141 46 H 2.472609 5.647202 7.818142 5.649925 4.744640 47 H 5.836509 9.802484 11.669775 3.492126 8.900159 48 H 4.856452 7.560726 9.749151 3.492491 7.154461 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910928 3.075418 0.000000 15 C 1.507534 2.900730 3.870975 2.495323 0.000000 16 C 3.166832 3.088443 1.393901 3.837534 4.492080 17 C 3.567252 3.638340 1.394849 3.628517 4.912767 18 C 3.672808 4.411982 5.890262 4.293296 2.217677 19 C 4.447712 4.387820 2.448947 4.860644 5.831851 20 C 4.744808 4.797880 2.438521 4.689568 6.168728 21 C 4.829821 2.528380 3.456453 6.032861 5.414211 22 C 3.915454 4.551345 6.182100 4.770531 2.436309 23 C 5.075543 5.073220 2.792477 5.193531 6.529441 24 C 4.941083 5.523945 7.021228 5.352806 3.585983 25 C 5.612395 3.475188 4.082788 6.531284 6.171788 26 C 6.160069 6.703426 8.326686 6.588513 4.722496 27 C 5.226074 5.710784 7.009148 5.442411 4.126576 28 C 7.353984 7.817146 9.424483 7.674127 5.972501 29 C 6.587464 6.981203 8.277658 6.710299 5.511265 30 C 7.538429 7.938868 9.403980 7.727853 6.302862 31 C 8.919137 9.262525 10.705727 9.041856 7.719960 32 H 1.093361 2.820317 2.635200 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184319 2.624639 34 H 2.746492 1.088993 2.863170 4.224694 3.072729 35 H 2.167598 4.191679 3.541386 1.090545 2.755717 36 H 2.171107 4.245503 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726279 38 H 3.224506 2.424311 2.713550 3.780871 3.754886 39 H 3.755000 3.880104 2.130443 3.634367 4.939088 40 H 5.160539 5.068032 3.424298 5.641063 6.474508 41 H 5.625920 5.705839 3.422496 5.392470 7.024418 42 H 4.988067 2.864140 3.752892 6.272111 5.569381 43 H 4.950297 5.421945 7.181670 5.813769 3.495943 44 H 6.467501 4.458298 4.880758 7.254569 7.021126 45 H 6.338523 6.921040 8.607436 6.861631 4.845918 46 H 4.583206 5.063643 6.148120 4.728094 3.726664 47 H 8.289259 8.742836 10.415731 8.629941 6.866034 48 H 7.054670 7.380745 8.513484 7.064919 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796807 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146264 6.839431 4.231986 4.779357 22 C 6.655689 7.280753 1.367527 8.011133 8.550961 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900714 7.769914 1.475711 9.254220 9.142750 25 C 4.684822 4.171946 7.311834 5.296239 4.834835 26 C 9.124259 9.134443 2.510007 10.489525 10.501685 27 C 8.074000 7.529426 2.484058 9.380443 8.907533 28 C 10.313599 10.123245 3.780473 11.671550 11.503344 29 C 9.392818 8.694987 3.763681 10.681037 10.061435 30 C 10.435246 9.928399 4.269683 11.759942 11.305615 31 C 11.782996 11.147786 5.704833 13.092673 12.514534 32 H 2.751529 3.851417 4.310059 3.981733 4.821657 33 H 4.138268 4.472277 3.620148 5.461276 5.724230 34 H 2.923650 4.159920 4.699407 4.202541 5.157468 35 H 4.563984 3.834156 4.110210 5.585845 4.990182 36 H 3.375102 3.006837 5.356556 4.162116 3.855512 37 H 4.556886 4.632056 4.321609 5.525398 5.585750 38 H 3.997444 2.872093 4.913256 5.045397 4.186475 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413931 4.632988 7.091045 4.060352 5.146451 43 H 7.572995 8.317818 2.212377 8.918182 9.575195 44 H 5.569289 4.710967 8.037666 6.064265 5.265055 45 H 9.262117 9.535482 2.740315 10.628003 10.875576 46 H 7.297118 6.558674 2.673345 8.561392 7.928420 47 H 11.252918 11.158227 4.654763 12.618527 12.536044 48 H 9.718186 8.765730 4.630847 10.952553 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888187 0.000000 23 C 4.793371 8.844419 0.000000 24 C 7.843499 2.537864 9.783526 0.000000 25 C 2.091330 7.716201 5.337618 8.016051 0.000000 26 C 8.969204 3.031489 11.090752 1.400543 9.219338 27 C 7.912486 3.763497 9.721803 1.400290 7.723240 28 C 9.999754 4.411581 12.189338 2.421708 10.038457 29 C 9.060356 4.946475 10.952174 2.422041 8.678600 30 C 10.041752 5.207870 12.127889 2.794155 9.794206 31 C 11.273800 6.619062 13.399594 4.229328 10.874858 32 H 4.832756 4.221057 4.846766 5.693994 5.970477 33 H 3.238878 3.841732 6.110488 4.618063 3.884570 34 H 2.644492 4.519777 5.146231 5.958056 4.136262 35 H 6.343525 4.880738 5.735017 4.918798 6.513622 36 H 6.019833 5.791751 4.337325 6.413451 6.495760 37 H 6.910563 4.656938 5.955571 5.393419 7.551921 38 H 3.704535 5.656332 5.087186 5.589051 3.184293 39 H 4.595412 7.261742 3.369127 7.389948 4.182215 40 H 4.722687 8.516347 2.161401 9.973851 6.026996 41 H 5.583621 9.420755 2.144272 9.812072 5.308411 42 H 1.080324 6.936058 4.875512 8.214210 3.150689 43 H 7.627226 1.079887 9.814684 2.942653 8.520803 44 H 3.135597 8.553208 5.900960 8.606021 1.080414 45 H 9.184809 2.744474 11.344373 2.162216 9.659713 46 H 7.222685 4.025594 8.807579 2.146609 6.914264 47 H 10.899879 5.074692 13.184828 3.404348 11.001001 48 H 9.327755 5.884771 11.093451 3.405004 8.708081 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758126 4.829172 6.832884 6.067826 6.966344 34 H 7.024197 6.363411 8.231532 7.673543 8.518249 35 H 6.212575 4.762640 7.163989 5.943217 7.049107 36 H 7.669869 6.423351 8.738999 7.662056 8.736748 37 H 6.492400 5.654777 7.606879 6.901400 7.786412 38 H 6.948536 5.178351 7.790318 6.254783 7.490011 39 H 8.782989 6.971436 9.664035 8.044329 9.336833 40 H 11.151137 10.207646 12.381896 11.535499 12.558989 41 H 11.193818 9.449404 12.122712 10.524679 11.819564 42 H 9.271578 8.449190 10.384301 9.654660 10.558984 43 H 2.929377 4.299330 4.257792 5.300013 5.282799 44 H 9.813075 8.162662 10.524919 8.998930 10.153796 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280763 3.311169 0.000000 34 H 9.882574 2.593377 1.778220 0.000000 35 H 8.298451 3.058451 4.284252 4.731334 0.000000 36 H 10.024463 2.492503 4.744047 4.530423 1.775870 37 H 9.105303 2.474290 4.898212 4.856637 1.774414 38 H 8.657066 4.034873 2.572958 3.479162 3.481825 39 H 10.487246 4.307462 4.508508 4.617107 3.520600 40 H 13.918435 4.511659 6.141411 4.677973 6.461243 41 H 12.964921 5.797722 6.571342 6.157241 5.546253 42 H 11.839262 4.756537 3.631923 2.540548 6.742446 43 H 6.622697 5.156361 4.672044 5.294009 5.938841 44 H 11.139286 6.907507 4.774858 5.187931 7.120444 45 H 4.583611 6.828088 6.012604 7.076982 6.644785 46 H 4.597285 5.590123 4.284259 5.828471 3.961192 47 H 2.675855 8.947502 7.747370 9.089498 8.164026 48 H 2.675816 8.060174 6.518645 8.176616 6.188565 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815873 0.000000 39 H 3.153413 4.692137 2.393194 0.000000 40 H 4.969729 6.178759 6.022909 4.948357 0.000000 41 H 4.520717 6.287306 4.733354 2.493877 4.298097 42 H 6.245879 7.042961 4.521952 5.253655 4.319444 43 H 6.830310 5.623533 6.644818 8.319556 9.356131 44 H 7.183503 8.308043 3.708118 4.556738 6.825960 45 H 7.949684 6.655001 7.500377 9.294677 11.201845 46 H 5.632026 5.100504 4.219838 5.944619 9.440904 47 H 9.706863 8.492771 8.836554 10.724855 13.291609 48 H 7.932558 7.349175 6.310253 8.009611 11.864301 41 42 43 44 45 41 H 0.000000 42 H 6.041455 0.000000 43 H 10.463956 7.607135 0.000000 44 H 5.538944 4.166622 9.360796 0.000000 45 H 11.637313 9.365293 2.295165 10.335183 0.000000 46 H 8.426309 7.828646 4.766031 7.323590 4.294959 47 H 13.175713 11.237821 4.714511 11.497729 2.454781 48 H 10.460257 10.015619 6.315944 8.905206 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976186001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555027559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 815 242. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003572 -0.000002288 2 9 0.000000401 -0.000002283 -0.000000304 3 9 -0.000000324 0.000002021 0.000000473 4 8 -0.000000297 0.000001605 0.000000592 5 7 0.000000222 -0.000000845 0.000003357 6 7 0.000000030 -0.000000322 -0.000001729 7 7 -0.000000191 0.000000531 0.000004063 8 7 0.000000386 -0.000000629 0.000005795 9 7 -0.000000206 0.000002005 -0.000000634 10 6 0.000000037 0.000000216 0.000000057 11 6 -0.000000020 -0.000000432 -0.000001831 12 6 0.000000267 -0.000001336 0.000001541 13 6 -0.000000051 0.000000654 0.000000373 14 6 -0.000000271 0.000001186 -0.000003071 15 6 0.000000147 -0.000001198 -0.000001860 16 6 0.000000067 -0.000000559 -0.000000105 17 6 -0.000000489 0.000002374 0.000000474 18 6 0.000000260 -0.000001528 -0.000001697 19 6 -0.000000041 -0.000000130 -0.000000025 20 6 -0.000000485 0.000002879 0.000000686 21 6 0.000000332 -0.000001685 0.000004225 22 6 0.000000501 -0.000003338 -0.000002175 23 6 -0.000000245 0.000001600 0.000000467 24 6 0.000000088 -0.000000825 -0.000001577 25 6 0.000000054 0.000000596 0.000005593 26 6 0.000000311 -0.000001765 -0.000002025 27 6 -0.000000154 0.000000870 -0.000000878 28 6 0.000000190 -0.000000972 -0.000002026 29 6 -0.000000042 0.000001601 -0.000000489 30 6 0.000000048 0.000000678 -0.000001124 31 6 -0.000000789 0.000001168 -0.000000566 32 1 0.000000170 -0.000001414 -0.000002156 33 1 0.000000333 -0.000001493 0.000001639 34 1 0.000000465 -0.000002584 0.000001151 35 1 -0.000000437 0.000002202 -0.000002751 36 1 -0.000000380 0.000001762 -0.000003059 37 1 -0.000000215 0.000000714 -0.000004465 38 1 -0.000000304 0.000001784 0.000001944 39 1 -0.000000537 0.000003393 0.000000802 40 1 0.000000212 -0.000001138 -0.000000173 41 1 -0.000000706 0.000004222 0.000000972 42 1 0.000000616 -0.000002856 0.000003795 43 1 0.000000704 -0.000004421 -0.000002371 44 1 -0.000000152 0.000001633 0.000006642 45 1 0.000000482 -0.000003079 -0.000002629 46 1 -0.000000321 0.000001634 -0.000000489 47 1 0.000000228 -0.000001823 -0.000002156 48 1 -0.000000543 0.000002901 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000082 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 5.00D-12 DEPred=-4.92D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.29220835D-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: 0.53638 0.46362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 -0.00000 2.53311 R10 2.45183 0.00000 -0.00000 0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 -0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 -0.00000 0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 -0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 -0.00000 0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 -0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 -0.00000 0.00000 -0.00000 1.90015 A34 1.89797 0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89214 0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04238 -0.00000 -0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 -0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 0.00000 -0.00000 0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 0.00000 2.20541 A48 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 0.00000 0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.348939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763377 -1.700924 2.596237 2 9 0 -3.549669 -1.000715 1.766278 3 9 0 -6.991801 -0.957058 -1.399267 4 8 0 -0.814827 0.236758 -1.265408 5 7 0 -2.119556 2.019189 0.700764 6 7 0 1.555873 -1.052539 0.249813 7 7 0 -1.849175 2.725821 -0.421489 8 7 0 -3.659130 3.572187 0.623369 9 7 0 8.633491 0.989722 -1.670650 10 6 0 -1.514222 -0.222256 -0.134418 11 6 0 -0.878664 -1.580669 0.289003 12 6 0 -1.367538 0.817603 1.004256 13 6 0 -2.998777 -0.433039 -0.467703 14 6 0 -0.819008 -2.561799 -0.886278 15 6 0 0.489602 -1.408140 0.897888 16 6 0 -3.943030 -0.806575 0.487188 17 6 0 -3.470923 -0.247099 -1.766974 18 6 0 2.659167 -0.984113 1.074746 19 6 0 -5.286097 -0.988966 0.207910 20 6 0 -4.810057 -0.419454 -2.100327 21 6 0 -3.204200 2.529802 1.300488 22 6 0 2.417772 -1.300115 2.383181 23 6 0 -5.695336 -0.787486 -1.100839 24 6 0 3.954247 -0.573958 0.498321 25 6 0 -2.799520 3.644629 -0.422026 26 6 0 5.152415 -0.726642 1.207265 27 6 0 3.990771 -0.017036 -0.785936 28 6 0 6.357897 -0.324099 0.655507 29 6 0 5.190844 0.387008 -1.349286 30 6 0 6.380022 0.235834 -0.627359 31 6 0 7.626256 0.652478 -1.204445 32 1 0 -1.530059 -1.997439 1.061935 33 1 0 -0.313438 1.081777 1.108030 34 1 0 -1.735745 0.429440 1.952759 35 1 0 -0.160521 -2.178922 -1.666719 36 1 0 -1.815215 -2.714698 -1.308044 37 1 0 -0.436375 -3.526956 -0.546338 38 1 0 -1.012990 1.183504 -1.365913 39 1 0 -2.758186 0.034094 -2.532331 40 1 0 -5.982968 -1.275806 0.984938 41 1 0 -5.163939 -0.272677 -3.113423 42 1 0 -3.613610 2.120721 2.212703 43 1 0 3.102703 -1.306928 3.218034 44 1 0 -2.867067 4.390568 -1.200683 45 1 0 5.152877 -1.174198 2.194839 46 1 0 3.064530 0.097234 -1.336300 47 1 0 7.280859 -0.447115 1.210466 48 1 0 5.210539 0.819868 -2.342988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755579 4.676628 0.000000 4 O 4.599744 4.266360 6.292704 0.000000 5 N 5.073792 3.507188 6.083333 2.957230 0.000000 6 N 2.560109 5.326248 8.705820 3.094899 4.811201 7 N 5.960551 4.643822 6.400489 2.824448 1.353472 8 N 7.159363 4.714834 5.975936 4.773115 2.188168 9 N 9.347973 12.814200 15.748440 9.486932 11.059450 10 C 3.851025 2.891659 5.669537 1.406765 2.467394 11 C 2.834447 3.106921 6.372565 2.392344 3.829927 12 C 3.663083 2.940860 6.368570 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855129 14 C 3.920836 4.114552 6.398571 2.824124 5.019519 15 C 1.745011 4.151603 7.839119 3.014478 4.311978 16 C 5.234330 1.352219 3.588365 3.734407 3.369808 17 C 6.251441 3.613587 3.610516 2.746004 3.612753 18 C 2.534319 6.247251 9.963064 4.362967 5.656491 19 C 6.542716 2.333202 2.343813 4.864702 4.395325 20 C 7.400206 4.108172 2.353828 4.133954 4.586053 21 C 5.943035 3.577829 5.813157 4.189388 1.340465 22 C 1.715535 6.006709 10.147150 5.111152 5.868189 23 C 7.497847 3.587439 1.341132 4.989542 4.889724 24 C 3.981576 7.622243 11.115914 5.148986 6.607305 25 C 7.097823 5.189473 6.301250 4.032851 2.089274 26 C 4.705541 8.724327 12.422925 6.530714 7.789589 27 C 4.968968 8.021200 11.039778 4.836122 6.610037 28 C 6.079533 9.992571 13.521729 7.446639 8.795468 29 C 6.287215 9.382382 12.256665 6.008135 7.765866 30 C 6.759386 10.288698 13.447099 7.223085 8.785619 31 C 8.190408 11.681590 14.707690 8.451533 10.023900 32 H 2.775222 2.359742 6.080339 3.304500 4.075690 33 H 3.334323 3.904261 7.419159 2.568785 2.075252 34 H 3.346360 2.317421 6.386280 3.352882 2.059637 35 H 4.388036 4.965880 6.944844 2.534695 5.202588 36 H 4.787513 3.923968 5.467601 3.116679 5.151467 37 H 3.827476 4.628464 7.092635 3.850433 5.928582 38 H 5.212872 4.584340 6.350535 0.972470 2.488777 39 H 6.458630 4.491694 4.493296 2.328693 3.847252 40 H 6.949114 2.570430 2.608405 5.836231 5.085636 41 H 8.353034 5.191088 2.597650 4.752837 5.391561 42 H 5.823236 3.153846 5.825051 4.845591 2.128019 43 H 2.452409 6.815821 11.105893 6.150712 6.683689 44 H 8.043818 6.191506 6.756476 4.633575 3.130130 45 H 4.439174 8.714819 12.667199 7.041136 8.081971 46 H 4.898319 7.387768 10.111641 3.882513 5.892223 47 H 6.780115 10.858901 14.518249 8.493395 9.731919 48 H 7.108275 9.845904 12.367100 6.148676 8.027022 6 7 8 9 10 6 N 0.000000 7 N 5.130400 0.000000 8 N 6.980250 2.254773 0.000000 9 N 7.612601 10.698632 12.768719 0.000000 10 C 3.203511 2.980899 4.424101 10.334649 0.000000 11 C 2.491471 4.471303 5.864701 10.046305 1.558366 12 C 3.551471 2.430230 3.603360 10.354000 1.549000 13 C 4.652251 3.361863 4.203373 11.780534 1.536038 14 C 3.034572 5.407050 6.926118 10.128094 2.553836 15 C 1.297454 4.929530 6.487758 8.869615 2.547015 16 C 5.509517 4.205680 4.390068 12.886110 2.574283 17 C 5.475842 3.643989 4.509558 12.167821 2.548439 18 C 1.379295 6.027228 7.802852 6.864821 4.411313 19 C 6.842394 5.099826 4.860426 14.184468 3.864205 20 C 6.815352 4.634445 4.967530 13.524031 3.842684 21 C 6.049411 2.199937 1.323639 12.301643 3.533950 22 C 2.314179 6.502397 7.985299 7.766085 4.791728 23 C 7.380687 5.253361 5.111338 14.449860 4.328415 24 C 2.458250 6.739012 8.670044 5.389328 5.516176 25 C 6.440823 1.321879 1.355371 11.803446 4.085035 26 C 3.736045 7.974622 9.821618 4.831790 6.818985 27 C 2.841438 6.462279 8.566776 4.832301 5.547210 28 C 4.873873 8.821448 10.748158 3.509340 7.912307 29 C 4.224030 7.476143 9.610347 3.509752 6.841419 30 C 5.069689 8.600122 10.652706 2.595174 7.922873 31 C 6.470819 9.731164 11.799388 1.160001 9.244374 32 H 3.327966 4.961004 5.978797 10.940197 2.140744 33 H 2.964147 2.720441 4.198892 9.368942 2.164731 34 H 3.991370 3.305040 3.917084 10.998367 2.197746 35 H 2.808530 5.334665 7.110557 9.347458 2.830017 36 H 4.068651 5.512384 6.830469 11.091874 2.771329 37 H 3.275003 6.411615 7.883666 10.194456 3.500354 38 H 3.769551 1.992457 4.082292 9.653239 1.934935 39 H 5.247113 3.539399 4.825789 11.464119 2.713512 40 H 7.577888 5.922778 5.388320 15.027496 4.725740 41 H 7.554827 5.217773 5.568756 13.929979 4.711417 42 H 6.375427 3.227746 2.152861 12.897716 3.925040 43 H 3.356744 7.350529 8.732722 7.730683 5.807877 44 H 7.161966 2.101102 2.150413 12.002061 4.923947 45 H 4.091010 8.431135 10.131592 5.633758 7.126137 46 H 2.472606 5.647198 7.818134 5.649925 4.744635 47 H 5.836510 9.802465 11.669740 3.492126 8.900152 48 H 4.856450 7.560712 9.749131 3.492491 7.154453 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910928 3.075421 0.000000 15 C 1.507534 2.900727 3.870975 2.495323 0.000000 16 C 3.166834 3.088442 1.393901 3.837542 4.492080 17 C 3.567248 3.638343 1.394849 3.628514 4.912766 18 C 3.672808 4.411973 5.890260 4.293299 2.217677 19 C 4.447714 4.387820 2.448947 4.860651 5.831850 20 C 4.744805 4.797884 2.438521 4.689566 6.168726 21 C 4.829823 2.528380 3.456461 6.032866 5.414208 22 C 3.915454 4.551344 6.182099 4.770529 2.436309 23 C 5.075543 5.073222 2.792477 5.193534 6.529440 24 C 4.941083 5.523930 7.021224 5.352811 3.585983 25 C 5.612396 3.475188 4.082790 6.531286 6.171789 26 C 6.160071 6.703408 8.326682 6.588521 4.722497 27 C 5.226072 5.710769 7.009144 5.442413 4.126575 28 C 7.353985 7.817125 9.424479 7.674136 5.972502 29 C 6.587463 6.981185 8.277654 6.710303 5.511264 30 C 7.538429 7.938847 9.403975 7.727860 6.302862 31 C 8.919136 9.262502 10.705721 9.041864 7.719960 32 H 1.093361 2.820319 2.635198 2.149332 2.110264 33 H 2.842341 1.091642 3.462463 4.184317 2.624637 34 H 2.746491 1.088993 2.863172 4.224694 3.072722 35 H 2.167598 4.191677 3.541390 1.090545 2.755716 36 H 2.171107 4.245503 2.704248 1.092562 3.447522 37 H 2.163665 4.706017 4.018010 1.092473 2.726280 38 H 3.224507 2.424312 2.713548 3.780869 3.754890 39 H 3.754995 3.880108 2.130443 3.634358 4.939086 40 H 5.160542 5.068031 3.424298 5.641073 6.474508 41 H 5.625916 5.705844 3.422496 5.392465 7.024416 42 H 4.988070 2.864140 3.752903 6.272118 5.569376 43 H 4.950296 5.421946 7.181670 5.813767 3.495943 44 H 6.467502 4.458298 4.880757 7.254571 7.021129 45 H 6.338526 6.921023 8.607433 6.861642 4.845920 46 H 4.583203 5.063631 6.148117 4.728091 3.726661 47 H 8.289261 8.742814 10.415726 8.629952 6.866036 48 H 7.054667 7.380727 8.513479 7.064921 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630668 6.796806 0.000000 19 C 1.383869 2.783054 7.992412 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512653 4.146281 6.839417 4.231991 4.779375 22 C 6.655687 7.280753 1.367527 8.011130 8.550960 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900709 7.769913 1.475711 9.254216 9.142749 25 C 4.684816 4.171957 7.311829 5.296234 4.834845 26 C 9.124254 9.134441 2.510007 10.489521 10.501684 27 C 8.073996 7.529425 2.484058 9.380440 8.907533 28 C 10.313593 10.123243 3.780473 11.671546 11.503343 29 C 9.392813 8.694985 3.763681 10.681033 10.061435 30 C 10.435240 9.928397 4.269683 11.759938 11.305614 31 C 11.782989 11.147783 5.704832 13.092668 12.514533 32 H 2.751530 3.851411 4.310060 3.981733 4.821651 33 H 4.138267 4.472279 3.620137 5.461276 5.724232 34 H 2.923651 4.159924 4.699393 4.202543 5.157472 35 H 4.563992 3.834156 4.110212 5.585854 4.990184 36 H 3.375113 3.006831 5.356558 4.162126 3.855508 37 H 4.556893 4.632051 4.321614 5.525404 5.585745 38 H 3.997440 2.872092 4.913260 5.045393 4.186473 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647523 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413938 4.633008 7.091027 4.060364 5.146474 43 H 7.572993 8.317818 2.212378 8.918179 9.575194 44 H 5.569281 4.710975 8.037664 6.064258 5.265062 45 H 9.262113 9.535482 2.740315 10.628000 10.875576 46 H 7.297115 6.558674 2.673345 8.561390 7.928420 47 H 11.252912 11.158225 4.654763 12.618522 12.536043 48 H 9.718180 8.765728 4.630847 10.952549 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888181 0.000000 23 C 4.793384 8.844416 0.000000 24 C 7.843478 2.537865 9.783525 0.000000 25 C 2.091330 7.716204 5.337620 8.016039 0.000000 26 C 8.969176 3.031488 11.090750 1.400543 9.219320 27 C 7.912468 3.763498 9.721801 1.400290 7.723229 28 C 9.999722 4.411581 12.189335 2.421708 10.038434 29 C 9.060333 4.946476 10.952172 2.422041 8.678584 30 C 10.041722 5.207871 12.127886 2.794155 9.794183 31 C 11.273766 6.619063 13.399591 4.229327 10.874831 32 H 4.832759 4.221057 4.846762 5.693994 5.970477 33 H 3.238876 3.841734 6.110489 4.618044 3.884571 34 H 2.644492 4.519770 5.146235 5.958037 4.136262 35 H 6.343530 4.880736 5.735023 4.918803 6.513626 36 H 6.019842 5.791750 4.337329 6.413455 6.495762 37 H 6.910567 4.656936 5.955572 5.393428 7.551923 38 H 3.704539 5.656341 5.087183 5.589050 3.184297 39 H 4.595431 7.261742 3.369127 7.389948 4.182231 40 H 4.722687 8.516343 2.161401 9.973847 6.026987 41 H 5.583643 9.420755 2.144272 9.812073 5.308425 42 H 1.080324 6.936046 4.875532 8.214186 3.150689 43 H 7.627221 1.079887 9.814681 2.942654 8.520809 44 H 3.135597 8.553214 5.900959 8.606013 1.080413 45 H 9.184781 2.744472 11.344372 2.162216 9.659694 46 H 7.222674 4.025596 8.807578 2.146609 6.914260 47 H 10.899844 5.074691 13.184825 3.404348 11.000974 48 H 9.327733 5.884772 11.093449 3.405004 8.708065 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803786 6.149487 8.073729 7.527956 8.391103 33 H 5.758105 4.829152 6.832859 6.067803 6.966319 34 H 7.024175 6.363393 8.231508 7.673522 8.518225 35 H 6.212583 4.762641 7.163998 5.943220 7.049114 36 H 7.669877 6.423352 8.739007 7.662059 8.736754 37 H 6.492415 5.654783 7.606895 6.901409 7.786425 38 H 6.948533 5.178349 7.790313 6.254777 7.490004 39 H 8.782989 6.971436 9.664035 8.044328 9.336833 40 H 11.151133 10.207642 12.381890 11.535494 12.558984 41 H 11.193819 9.449405 12.122713 10.524680 11.819565 42 H 9.271546 8.449168 10.384264 9.654633 10.558950 43 H 2.929376 4.299332 4.257791 5.300016 5.282801 44 H 9.813060 8.162655 10.524898 8.998917 10.153776 45 H 1.084255 3.402137 2.131733 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280735 3.311172 0.000000 34 H 9.882548 2.593379 1.778220 0.000000 35 H 8.298459 3.058451 4.284247 4.731332 0.000000 36 H 10.024469 2.492504 4.744046 4.530425 1.775870 37 H 9.105317 2.474290 4.898210 4.856636 1.774414 38 H 8.657057 4.034873 2.572959 3.479162 3.481824 39 H 10.487245 4.307455 4.508510 4.617111 3.520595 40 H 13.918429 4.511660 6.141410 4.677974 6.461253 41 H 12.964922 5.797715 6.571345 6.157246 5.546252 42 H 11.839224 4.756541 3.631920 2.540547 6.742452 43 H 6.622698 5.156360 4.672049 5.294003 5.938839 44 H 11.139262 6.907507 4.774859 5.187930 7.120448 45 H 4.583610 6.828092 6.012584 7.076960 6.644795 46 H 4.597284 5.590120 4.284244 5.828457 3.961189 47 H 2.675855 8.947505 7.747344 9.089472 8.164036 48 H 2.675816 8.060172 6.518622 8.176597 6.188567 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980313 4.815872 0.000000 39 H 3.153400 4.692127 2.393195 0.000000 40 H 4.969743 6.178768 6.022905 4.948357 0.000000 41 H 4.520709 6.287298 4.733353 2.493877 4.298097 42 H 6.245891 7.042966 4.521956 5.253675 4.319451 43 H 6.830308 5.623530 6.644829 8.319558 9.356126 44 H 7.183504 8.308045 3.708121 4.556754 6.825948 45 H 7.949694 6.655018 7.500375 9.294677 11.201840 46 H 5.632022 5.100503 4.219838 5.944619 9.440901 47 H 9.706873 8.492790 8.836548 10.724854 13.291603 48 H 7.932558 7.349181 6.310247 8.009610 11.864296 41 42 43 44 45 41 H 0.000000 42 H 6.041480 0.000000 43 H 10.463956 7.607123 0.000000 44 H 5.538957 4.166622 9.360805 0.000000 45 H 11.637314 9.365260 2.295160 10.335168 0.000000 46 H 8.426310 7.828632 4.766035 7.323589 4.294959 47 H 13.175714 11.237780 4.714509 11.497705 2.454781 48 H 10.460258 10.015594 6.315948 8.905194 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833791 0.0627141 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8977977409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8556819101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2506 983. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000003504 -0.000002341 2 9 0.000000374 -0.000002300 -0.000000429 3 9 -0.000000386 0.000002020 0.000000461 4 8 -0.000000305 0.000001588 0.000000606 5 7 0.000000284 -0.000000898 0.000003360 6 7 -0.000000006 -0.000000485 -0.000001624 7 7 -0.000000005 0.000000568 0.000004352 8 7 0.000000155 -0.000000699 0.000005676 9 7 -0.000000353 0.000001922 -0.000000581 10 6 -0.000000071 0.000000183 0.000000294 11 6 0.000000038 -0.000000398 -0.000001756 12 6 0.000000279 -0.000001293 0.000001545 13 6 -0.000000124 0.000000631 0.000000214 14 6 -0.000000276 0.000001192 -0.000003062 15 6 0.000000175 -0.000001200 -0.000001907 16 6 0.000000203 -0.000000558 -0.000000061 17 6 -0.000000383 0.000002401 0.000000638 18 6 0.000000286 -0.000001505 -0.000001842 19 6 0.000000026 -0.000000191 0.000000060 20 6 -0.000000440 0.000002933 0.000000650 21 6 0.000000471 -0.000001761 0.000004131 22 6 0.000000522 -0.000003259 -0.000002178 23 6 -0.000000287 0.000001585 0.000000434 24 6 0.000000075 -0.000000810 -0.000001593 25 6 -0.000000001 0.000000641 0.000005563 26 6 0.000000240 -0.000001795 -0.000002030 27 6 -0.000000177 0.000000880 -0.000000804 28 6 0.000000182 -0.000001140 -0.000001737 29 6 -0.000000388 0.000001634 -0.000000618 30 6 -0.000000144 0.000000604 -0.000001048 31 6 -0.000000170 0.000001393 -0.000000839 32 1 0.000000193 -0.000001389 -0.000002204 33 1 0.000000260 -0.000001498 0.000001634 34 1 0.000000500 -0.000002546 0.000001058 35 1 -0.000000437 0.000002185 -0.000002757 36 1 -0.000000373 0.000001756 -0.000003068 37 1 -0.000000216 0.000000706 -0.000004473 38 1 -0.000000275 0.000001846 0.000001903 39 1 -0.000000596 0.000003430 0.000000817 40 1 0.000000198 -0.000001182 -0.000000175 41 1 -0.000000740 0.000004267 0.000000955 42 1 0.000000572 -0.000002888 0.000003774 43 1 0.000000737 -0.000004392 -0.000002316 44 1 -0.000000152 0.000001665 0.000006613 45 1 0.000000496 -0.000003096 -0.000002657 46 1 -0.000000285 0.000001675 -0.000000456 47 1 0.000000286 -0.000001860 -0.000002177 48 1 -0.000000512 0.000002941 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006613 RMS 0.000001826 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 0.000000043 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -1.00D-11 DEPred=-2.35D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.79036240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 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 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.227177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700889 2.596249 2 9 0 -3.549672 -1.000746 1.766271 3 9 0 -6.991792 -0.957068 -1.399286 4 8 0 -0.814823 0.236772 -1.265392 5 7 0 -2.119573 2.019191 0.700773 6 7 0 1.555878 -1.052533 0.249817 7 7 0 -1.849178 2.725831 -0.421471 8 7 0 -3.659166 3.572171 0.623353 9 7 0 8.633503 0.989678 -1.670673 10 6 0 -1.514223 -0.222249 -0.134407 11 6 0 -0.878659 -1.580660 0.289014 12 6 0 -1.367552 0.817608 1.004270 13 6 0 -2.998775 -0.433039 -0.467701 14 6 0 -0.819001 -2.561789 -0.886266 15 6 0 0.489606 -1.408125 0.897897 16 6 0 -3.943029 -0.806592 0.487181 17 6 0 -3.470918 -0.247083 -1.766972 18 6 0 2.659172 -0.984100 1.074749 19 6 0 -5.286094 -0.988988 0.207896 20 6 0 -4.810050 -0.419441 -2.100331 21 6 0 -3.204236 2.529788 1.300477 22 6 0 2.417777 -1.300084 2.383188 23 6 0 -5.695330 -0.787493 -1.100852 24 6 0 3.954253 -0.573955 0.498319 25 6 0 -2.799534 3.644628 -0.422024 26 6 0 5.152423 -0.726656 1.207256 27 6 0 3.990776 -0.017029 -0.785936 28 6 0 6.357906 -0.324125 0.655492 29 6 0 5.190850 0.387005 -1.349292 30 6 0 6.380030 0.235813 -0.627372 31 6 0 7.626266 0.652445 -1.204463 32 1 0 -1.530053 -1.997431 1.061946 33 1 0 -0.313455 1.081786 1.108055 34 1 0 -1.735767 0.429442 1.952769 35 1 0 -0.160516 -2.178910 -1.666708 36 1 0 -1.815208 -2.714693 -1.308032 37 1 0 -0.436364 -3.526945 -0.546326 38 1 0 -1.012986 1.183518 -1.365893 39 1 0 -2.758179 0.034125 -2.532322 40 1 0 -5.982966 -1.275843 0.984917 41 1 0 -5.163929 -0.272651 -3.113426 42 1 0 -3.613659 2.120699 2.212682 43 1 0 3.102708 -1.306888 3.218041 44 1 0 -2.867075 4.390569 -1.200679 45 1 0 5.152885 -1.174216 2.194828 46 1 0 3.064533 0.097254 -1.336295 47 1 0 7.280870 -0.447153 1.210445 48 1 0 5.210544 0.819868 -2.342992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599731 4.266360 6.292704 0.000000 5 N 5.073781 3.507205 6.083329 2.957228 0.000000 6 N 2.560109 5.326251 8.705821 3.094897 4.811215 7 N 5.960533 4.643843 6.400497 2.824449 1.353472 8 N 7.159357 4.714851 5.975908 4.773105 2.188169 9 N 9.347972 12.814216 15.748439 9.486938 11.059489 10 C 3.851018 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106911 6.372567 2.392343 3.829927 12 C 3.663073 2.940868 6.368566 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920841 4.114531 6.398567 2.824128 5.019518 15 C 1.745011 4.151602 7.839122 3.014472 4.311980 16 C 5.234332 1.352218 3.588365 3.734407 3.369817 17 C 6.251443 3.613587 3.610516 2.746004 3.612741 18 C 2.534319 6.247257 9.963067 4.362961 5.656503 19 C 6.542720 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586042 21 C 5.943033 3.577843 5.813129 4.189380 1.340465 22 C 1.715535 6.006716 10.147155 5.111141 5.868190 23 C 7.497853 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622253 11.115916 5.148984 6.607326 25 C 7.097809 5.189493 6.301244 4.032844 2.089274 26 C 4.705541 8.724338 12.422927 6.530712 7.789617 27 C 4.968967 8.021210 11.039777 4.836122 6.610058 28 C 6.079533 9.992585 13.521730 7.446640 8.795501 29 C 6.287215 9.382393 12.256664 6.008138 7.765893 30 C 6.759385 10.288712 13.447098 7.223087 8.785651 31 C 8.190408 11.681605 14.707689 8.451538 10.023937 32 H 2.775223 2.359727 6.080347 3.304500 4.075688 33 H 3.334304 3.904266 7.419156 2.568788 2.075252 34 H 3.346359 2.317428 6.386273 3.352882 2.059637 35 H 4.388040 4.965863 6.944836 2.534697 5.202589 36 H 4.787518 3.923941 5.467595 3.116686 5.151465 37 H 3.827486 4.628442 7.092633 3.850435 5.928582 38 H 5.212855 4.584347 6.350539 0.972470 2.488774 39 H 6.458630 4.491694 4.493296 2.328693 3.847234 40 H 6.949120 2.570431 2.608404 5.836232 5.085646 41 H 8.353039 5.191088 2.597650 4.752837 5.391545 42 H 5.823242 3.153854 5.825011 4.845582 2.128019 43 H 2.452409 6.815829 11.105900 6.150699 6.683686 44 H 8.043801 6.191527 6.756476 4.633568 3.130130 45 H 4.439174 8.714830 12.667202 7.041133 8.081999 46 H 4.898318 7.387775 10.111639 3.882512 5.892237 47 H 6.780116 10.858916 14.518251 8.493396 9.731956 48 H 7.108274 9.845915 12.367097 6.148680 8.027048 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980264 2.254773 0.000000 9 N 7.612601 10.698660 12.768771 0.000000 10 C 3.203516 2.980902 4.424093 10.334661 0.000000 11 C 2.491470 4.471304 5.864696 10.046305 1.558366 12 C 3.551489 2.430230 3.603360 10.354035 1.549000 13 C 4.652254 3.361870 4.203358 11.780541 1.536038 14 C 3.034566 5.407054 6.926106 10.128082 2.553835 15 C 1.297454 4.929527 6.487760 8.869615 2.547015 16 C 5.509519 4.205696 4.390067 12.886120 2.574282 17 C 5.475843 3.643986 4.509522 12.167820 2.548439 18 C 1.379295 6.027229 7.802868 6.864821 4.411315 19 C 6.842395 5.099841 4.860419 14.184475 3.864204 20 C 6.815353 4.634444 4.967489 13.524028 3.842684 21 C 6.049429 2.199937 1.323639 12.301696 3.533941 22 C 2.314179 6.502385 7.985306 7.766084 4.791726 23 C 7.380688 5.253369 5.111312 14.449861 4.328415 24 C 2.458250 6.739021 8.670071 5.389328 5.516182 25 C 6.440831 1.321879 1.355371 11.803483 4.085032 26 C 3.736043 7.974637 9.821657 4.831790 6.818992 27 C 2.841440 6.462288 8.566799 4.832301 5.547217 28 C 4.873872 8.821469 10.748203 3.509340 7.912315 29 C 4.224032 7.476159 9.610379 3.509752 6.841428 30 C 5.069689 8.600142 10.652748 2.595174 7.922882 31 C 6.470819 9.731190 11.799436 1.160001 9.244385 32 H 3.327965 4.961005 5.978791 10.940197 2.140744 33 H 2.964169 2.720437 4.198896 9.368984 2.164731 34 H 3.991393 3.305039 3.917085 10.998407 2.197746 35 H 2.808523 5.334668 7.110546 9.347446 2.830017 36 H 4.068646 5.512390 6.830452 11.091863 2.771329 37 H 3.274994 6.411618 7.883657 10.194436 3.500354 38 H 3.769550 1.992456 4.082282 9.653249 1.934936 39 H 5.247115 3.539386 4.825746 11.464115 2.713513 40 H 7.577889 5.922798 5.388322 15.027505 4.725740 41 H 7.554828 5.217767 5.568706 13.929972 4.711417 42 H 6.375449 3.227746 2.152861 12.897776 3.925031 43 H 3.356744 7.350513 8.732729 7.730681 5.807874 44 H 7.161970 2.101102 2.150413 12.002093 4.923945 45 H 4.091007 8.431149 10.131632 5.633759 7.126142 46 H 2.472610 5.647201 7.818145 5.649925 4.744641 47 H 5.836509 9.802487 11.669791 3.492126 8.900161 48 H 4.856452 7.560728 9.749160 3.492491 7.154463 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492080 17 C 3.567255 3.638337 1.394849 3.628521 4.912769 18 C 3.672808 4.411987 5.890262 4.293295 2.217677 19 C 4.447711 4.387821 2.448947 4.860639 5.831851 20 C 4.744811 4.797878 2.438521 4.689571 6.168730 21 C 4.829818 2.528380 3.456445 6.032856 5.414213 22 C 3.915454 4.551346 6.182101 4.770531 2.436309 23 C 5.075545 5.073219 2.792477 5.193530 6.529442 24 C 4.941083 5.523952 7.021228 5.352804 3.585983 25 C 5.612394 3.475187 4.082787 6.531282 6.171787 26 C 6.160068 6.703434 8.326687 6.588509 4.722495 27 C 5.226075 5.710791 7.009148 5.442410 4.126576 28 C 7.353983 7.817155 9.424484 7.674123 5.972500 29 C 6.587465 6.981212 8.277658 6.710297 5.511265 30 C 7.538429 7.938878 9.403980 7.727850 6.302862 31 C 8.919136 9.262535 10.705727 9.041852 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184320 2.624640 34 H 2.746493 1.088993 2.863169 4.224694 3.072734 35 H 2.167598 4.191681 3.541384 1.090545 2.755716 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424311 2.713551 3.780872 3.754883 39 H 3.755005 3.880100 2.130443 3.634375 4.939089 40 H 5.160537 5.068033 3.424298 5.641057 6.474509 41 H 5.625924 5.705836 3.422496 5.392475 7.024420 42 H 4.988064 2.864140 3.752881 6.272104 5.569385 43 H 4.950297 5.421946 7.181671 5.813770 3.495943 44 H 6.467499 4.458298 4.880757 7.254567 7.021124 45 H 6.338522 6.921047 8.607437 6.861627 4.845917 46 H 4.583207 5.063649 6.148119 4.728094 3.726664 47 H 8.289258 8.742845 10.415732 8.629937 6.866034 48 H 7.054671 7.380753 8.513483 7.064918 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796806 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512649 4.146249 6.839438 4.231980 4.779339 22 C 6.655691 7.280753 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769913 1.475711 9.254221 9.142749 25 C 4.684826 4.171937 7.311835 5.296242 4.834826 26 C 9.124261 9.134442 2.510007 10.489527 10.501684 27 C 8.074001 7.529424 2.484058 9.380443 8.907531 28 C 10.313601 10.123243 3.780473 11.671552 11.503343 29 C 9.392819 8.694984 3.763681 10.681037 10.061432 30 C 10.435248 9.928396 4.269682 11.759943 11.305612 31 C 11.782998 11.147783 5.704832 13.092674 12.514531 32 H 2.751528 3.851422 4.310060 3.981734 4.821663 33 H 4.138269 4.472275 3.620153 5.461276 5.724228 34 H 2.923651 4.159917 4.699416 4.202541 5.157465 35 H 4.563979 3.834158 4.110208 5.585840 4.990183 36 H 3.375094 3.006842 5.356554 4.162108 3.855516 37 H 4.556880 4.632061 4.321608 5.525392 5.585754 38 H 3.997446 2.872092 4.913252 5.045399 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413923 4.632970 7.091056 4.060340 5.146430 43 H 7.572998 8.317818 2.212377 8.918186 9.575196 44 H 5.569294 4.710959 8.037664 6.064270 5.265047 45 H 9.262120 9.535482 2.740315 10.628005 10.875576 46 H 7.297118 6.558672 2.673345 8.561391 7.928416 47 H 11.252921 11.158225 4.654763 12.618530 12.536043 48 H 9.718187 8.765727 4.630847 10.952552 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793358 8.844421 0.000000 24 C 7.843509 2.537864 9.783526 0.000000 25 C 2.091330 7.716199 5.337615 8.016053 0.000000 26 C 8.969217 3.031489 11.090753 1.400543 9.219343 27 C 7.912495 3.763497 9.721801 1.400290 7.723242 28 C 9.999769 4.411582 12.189338 2.421708 10.038464 29 C 9.060368 4.946475 10.952172 2.422041 8.678604 30 C 10.041767 5.207870 12.127887 2.794155 9.794212 31 C 11.273816 6.619062 13.399592 4.229327 10.874865 32 H 4.832753 4.221058 4.846770 5.693994 5.970476 33 H 3.238881 3.841731 6.110487 4.618071 3.884571 34 H 2.644493 4.519784 5.146229 5.958066 4.136263 35 H 6.343521 4.880737 5.735015 4.918795 6.513620 36 H 6.019825 5.791751 4.337323 6.413449 6.495758 37 H 6.910558 4.656939 5.955570 5.393417 7.551919 38 H 3.704531 5.656326 5.087187 5.589048 3.184291 39 H 4.595394 7.261741 3.369127 7.389945 4.182200 40 H 4.722685 8.516351 2.161401 9.973853 6.027003 41 H 5.583601 9.420756 2.144272 9.812070 5.308397 42 H 1.080324 6.936069 4.875494 8.214225 3.150689 43 H 7.627233 1.079887 9.814687 2.942653 8.520801 44 H 3.135597 8.553204 5.900958 8.606021 1.080414 45 H 9.184823 2.744475 11.344374 2.162216 9.659718 46 H 7.222690 4.025593 8.807577 2.146609 6.914264 47 H 10.899896 5.074692 13.184828 3.404348 11.001008 48 H 9.327765 5.884770 11.093448 3.405004 8.708084 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149489 8.073726 7.527957 8.391102 33 H 5.758135 4.829182 6.832895 6.067837 6.966356 34 H 7.024209 6.363421 8.231545 7.673554 8.518262 35 H 6.212570 4.762637 7.163985 5.943214 7.049103 36 H 7.669865 6.423349 8.738995 7.662054 8.736745 37 H 6.492396 5.654776 7.606874 6.901398 7.786408 38 H 6.948534 5.178348 7.790317 6.254781 7.490010 39 H 8.782987 6.971433 9.664032 8.044324 9.336830 40 H 11.151140 10.207647 12.381899 11.535500 12.558991 41 H 11.193816 9.449400 12.122709 10.524674 11.819560 42 H 9.271597 8.449202 10.384321 9.654675 10.559002 43 H 2.929378 4.299329 4.257792 5.300013 5.282799 44 H 9.813077 8.162661 10.524922 8.998931 10.153799 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280776 3.311165 0.000000 34 H 9.882586 2.593375 1.778220 0.000000 35 H 8.298447 3.058451 4.284255 4.731335 0.000000 36 H 10.024459 2.492504 4.744048 4.530421 1.775871 37 H 9.105298 2.474290 4.898213 4.856637 1.774414 38 H 8.657065 4.034873 2.572958 3.479161 3.481826 39 H 10.487242 4.307468 4.508505 4.617103 3.520606 40 H 13.918437 4.511658 6.141412 4.677974 6.461236 41 H 12.964915 5.797729 6.571339 6.157237 5.546256 42 H 11.839281 4.756532 3.631927 2.540548 6.742441 43 H 6.622696 5.156362 4.672042 5.294015 5.938841 44 H 11.139291 6.907506 4.774858 5.187931 7.120442 45 H 4.583611 6.828087 6.012611 7.076993 6.644780 46 H 4.597285 5.590124 4.284268 5.828479 3.961192 47 H 2.675854 8.947502 7.747381 9.089511 8.164020 48 H 2.675816 8.060175 6.518657 8.176627 6.188563 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815874 0.000000 39 H 3.153424 4.692145 2.393190 0.000000 40 H 4.969720 6.178751 6.022912 4.948357 0.000000 41 H 4.520725 6.287313 4.733352 2.493877 4.298097 42 H 6.245868 7.042955 4.521948 5.253637 4.319435 43 H 6.830310 5.623534 6.644811 8.319555 9.356136 44 H 7.183501 8.308042 3.708115 4.556724 6.825968 45 H 7.949680 6.654995 7.500374 9.294675 11.201848 46 H 5.632026 5.100505 4.219835 5.944615 9.440904 47 H 9.706858 8.492766 8.836553 10.724852 13.291612 48 H 7.932556 7.349174 6.310252 8.009606 11.864302 41 42 43 44 45 41 H 0.000000 42 H 6.041431 0.000000 43 H 10.463957 7.607147 0.000000 44 H 5.538931 4.166622 9.360791 0.000000 45 H 11.637312 9.365313 2.295167 10.335185 0.000000 46 H 8.426305 7.828654 4.766030 7.323587 4.294959 47 H 13.175710 11.237843 4.714512 11.497733 2.454781 48 H 10.460251 10.015632 6.315943 8.905207 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976809325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555650718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2404 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2287 1770. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003574 -0.000002186 2 9 0.000000441 -0.000002297 -0.000000265 3 9 -0.000000292 0.000002036 0.000000483 4 8 -0.000000287 0.000001698 0.000000635 5 7 0.000000179 -0.000000910 0.000003275 6 7 0.000000021 -0.000000309 -0.000001693 7 7 -0.000000160 0.000000677 0.000003854 8 7 0.000000560 -0.000000773 0.000005796 9 7 -0.000000416 0.000001943 -0.000000536 10 6 0.000000148 0.000000232 -0.000000069 11 6 0.000000010 -0.000000491 -0.000001869 12 6 0.000000340 -0.000001455 0.000001567 13 6 -0.000000022 0.000000688 0.000000491 14 6 -0.000000290 0.000001211 -0.000003063 15 6 0.000000239 -0.000001164 -0.000001921 16 6 -0.000000011 -0.000000553 -0.000000047 17 6 -0.000000583 0.000002403 0.000000326 18 6 0.000000278 -0.000001559 -0.000001655 19 6 -0.000000126 -0.000000105 -0.000000126 20 6 -0.000000496 0.000002851 0.000000731 21 6 0.000000098 -0.000001448 0.000004391 22 6 0.000000481 -0.000003304 -0.000002264 23 6 -0.000000206 0.000001600 0.000000498 24 6 0.000000097 -0.000000839 -0.000001554 25 6 0.000000032 0.000000535 0.000005599 26 6 0.000000227 -0.000001752 -0.000002068 27 6 -0.000000182 0.000000821 -0.000000790 28 6 0.000000140 -0.000001039 -0.000001835 29 6 -0.000000259 0.000001620 -0.000000617 30 6 -0.000000200 0.000000575 -0.000000948 31 6 -0.000000117 0.000001398 -0.000000884 32 1 0.000000135 -0.000001447 -0.000002124 33 1 0.000000352 -0.000001457 0.000001631 34 1 0.000000429 -0.000002623 0.000001183 35 1 -0.000000443 0.000002200 -0.000002743 36 1 -0.000000396 0.000001753 -0.000003074 37 1 -0.000000209 0.000000713 -0.000004468 38 1 -0.000000281 0.000001750 0.000001983 39 1 -0.000000558 0.000003364 0.000000784 40 1 0.000000238 -0.000001132 -0.000000169 41 1 -0.000000684 0.000004225 0.000000988 42 1 0.000000627 -0.000002902 0.000003796 43 1 0.000000681 -0.000004418 -0.000002384 44 1 -0.000000152 0.000001608 0.000006660 45 1 0.000000494 -0.000003083 -0.000002641 46 1 -0.000000311 0.000001635 -0.000000501 47 1 0.000000276 -0.000001824 -0.000002161 48 1 -0.000000509 0.000002923 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006660 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000088 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 3.05D-11 DEPred=-1.23D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.68429301D-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= 2.70540823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 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0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12351 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.976584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763373 -1.700971 2.596221 2 9 0 -3.549666 -1.000681 1.766288 3 9 0 -6.991811 -0.957045 -1.399242 4 8 0 -0.814832 0.236741 -1.265427 5 7 0 -2.119537 2.019187 0.700751 6 7 0 1.555867 -1.052546 0.249808 7 7 0 -1.849170 2.725810 -0.421511 8 7 0 -3.659087 3.572210 0.623385 9 7 0 8.633477 0.989779 -1.670621 10 6 0 -1.514221 -0.222264 -0.134430 11 6 0 -0.878669 -1.580681 0.288990 12 6 0 -1.367521 0.817598 1.004239 13 6 0 -2.998779 -0.433041 -0.467703 14 6 0 -0.819017 -2.561808 -0.886291 15 6 0 0.489597 -1.408159 0.897878 16 6 0 -3.943031 -0.806555 0.487197 17 6 0 -3.470930 -0.247119 -1.766977 18 6 0 2.659162 -0.984131 1.074742 19 6 0 -5.286101 -0.988940 0.207928 20 6 0 -4.810067 -0.419470 -2.100320 21 6 0 -3.204158 2.529820 1.300499 22 6 0 2.417767 -1.300156 2.383172 23 6 0 -5.695344 -0.787478 -1.100823 24 6 0 3.954240 -0.573962 0.498323 25 6 0 -2.799500 3.644633 -0.422031 26 6 0 5.152405 -0.726625 1.207276 27 6 0 3.990765 -0.017047 -0.785936 28 6 0 6.357885 -0.324068 0.655525 29 6 0 5.190837 0.387012 -1.349280 30 6 0 6.380011 0.235859 -0.627344 31 6 0 7.626244 0.652521 -1.204422 32 1 0 -1.530067 -1.997449 1.061921 33 1 0 -0.313418 1.081766 1.108002 34 1 0 -1.735721 0.429440 1.952747 35 1 0 -0.160530 -2.178931 -1.666733 36 1 0 -1.815224 -2.714706 -1.308057 37 1 0 -0.436384 -3.526967 -0.546353 38 1 0 -1.012995 1.183486 -1.365937 39 1 0 -2.758193 0.034057 -2.532340 40 1 0 -5.982970 -1.275762 0.984964 41 1 0 -5.163951 -0.272707 -3.113417 42 1 0 -3.613554 2.120748 2.212724 43 1 0 3.102698 -1.306984 3.218024 44 1 0 -2.867055 4.390569 -1.200689 45 1 0 5.152867 -1.174174 2.194854 46 1 0 3.064527 0.097207 -1.336308 47 1 0 7.280845 -0.447066 1.210492 48 1 0 5.210532 0.819867 -2.342984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755572 4.676628 0.000000 4 O 4.599760 4.266360 6.292702 0.000000 5 N 5.073811 3.507170 6.083337 2.957233 0.000000 6 N 2.560109 5.326244 8.705820 3.094902 4.811183 7 N 5.960577 4.643801 6.400480 2.824449 1.353472 8 N 7.159377 4.714821 5.975970 4.773128 2.188168 9 N 9.347974 12.814182 15.748441 9.486928 11.059403 10 C 3.851034 2.891660 5.669537 1.406765 2.467395 11 C 2.834447 3.106933 6.372563 2.392344 3.829928 12 C 3.663101 2.940853 6.368573 2.407124 1.449638 13 C 5.014885 2.369897 4.133600 2.419627 2.855131 14 C 3.920828 4.114577 6.398576 2.824118 5.019519 15 C 1.745011 4.151605 7.839116 3.014485 4.311976 16 C 5.234330 1.352219 3.588365 3.734406 3.369800 17 C 6.251441 3.613588 3.610516 2.746003 3.612768 18 C 2.534319 6.247244 9.963063 4.362976 5.656479 19 C 6.542712 2.333202 2.343813 4.864701 4.395319 20 C 7.400202 4.108172 2.353828 4.133952 4.586066 21 C 5.943046 3.577817 5.813187 4.189399 1.340465 22 C 1.715535 6.006703 10.147145 5.111167 5.868194 23 C 7.497842 3.587439 1.341132 4.989541 4.889728 24 C 3.981577 7.622232 11.115914 5.148991 6.607281 25 C 7.097845 5.189454 6.301258 4.032859 2.089274 26 C 4.705541 8.724313 12.422923 6.530717 7.789556 27 C 4.968969 8.021190 11.039779 4.836123 6.610014 28 C 6.079534 9.992556 13.521728 7.446639 8.795429 29 C 6.287216 9.382369 12.256667 6.008134 7.765834 30 C 6.759387 10.288683 13.447100 7.223083 8.785580 31 C 8.190409 11.681573 14.707691 8.451530 10.023856 32 H 2.775220 2.359758 6.080330 3.304500 4.075694 33 H 3.334353 3.904258 7.419161 2.568784 2.075252 34 H 3.346368 2.317415 6.386287 3.352882 2.059637 35 H 4.388032 4.965899 6.944852 2.534686 5.202585 36 H 4.787506 3.923999 5.467609 3.116671 5.151471 37 H 3.827460 4.628493 7.092640 3.850427 5.928583 38 H 5.212895 4.584334 6.350529 0.972470 2.488780 39 H 6.458630 4.491695 4.493296 2.328691 3.847273 40 H 6.949109 2.570430 2.608405 5.836230 5.085625 41 H 8.353029 5.191087 2.597650 4.752835 5.391578 42 H 5.823238 3.153840 5.825095 4.845602 2.128019 43 H 2.452408 6.815813 11.105887 6.150729 6.683698 44 H 8.043843 6.191486 6.756479 4.633583 3.130130 45 H 4.439174 8.714807 12.667197 7.041141 8.081940 46 H 4.898320 7.387761 10.111644 3.882515 5.892210 47 H 6.780115 10.858884 14.518247 8.493395 9.731876 48 H 7.108276 9.845891 12.367103 6.148672 8.026992 6 7 8 9 10 6 N 0.000000 7 N 5.130392 0.000000 8 N 6.980234 2.254773 0.000000 9 N 7.612601 10.698596 12.768655 0.000000 10 C 3.203506 2.980897 4.424112 10.334636 0.000000 11 C 2.491471 4.471302 5.864710 10.046306 1.558366 12 C 3.551451 2.430231 3.603361 10.353960 1.549000 13 C 4.652248 3.361856 4.203393 11.780527 1.536038 14 C 3.034579 5.407046 6.926132 10.128109 2.553835 15 C 1.297454 4.929535 6.487757 8.869615 2.547016 16 C 5.509514 4.205664 4.390074 12.886099 2.574283 17 C 5.475840 3.643994 4.509602 12.167822 2.548439 18 C 1.379296 6.027229 7.802835 6.864822 4.411311 19 C 6.842393 5.099809 4.860438 14.184461 3.864205 20 C 6.815351 4.634447 4.967578 13.524034 3.842684 21 C 6.049391 2.199937 1.323639 12.301580 3.533960 22 C 2.314179 6.502414 7.985296 7.766086 4.791732 23 C 7.380686 5.253353 5.111371 14.449859 4.328415 24 C 2.458250 6.739002 8.670013 5.389329 5.516170 25 C 6.440814 1.321879 1.355371 11.803398 4.085040 26 C 3.736048 7.974604 9.821573 4.831790 6.818978 27 C 2.841435 6.462268 8.566749 4.832302 5.547202 28 C 4.873875 8.821423 10.748104 3.509340 7.912297 29 C 4.224028 7.476123 9.610309 3.509752 6.841409 30 C 5.069689 8.600096 10.652655 2.595174 7.922862 31 C 6.470819 9.731132 11.799328 1.160001 9.244362 32 H 3.327967 4.961005 5.978807 10.940199 2.140744 33 H 2.964121 2.720445 4.198888 9.368893 2.164731 34 H 3.991345 3.305040 3.917084 10.998320 2.197746 35 H 2.808539 5.334658 7.110567 9.347475 2.830014 36 H 4.068658 5.512379 6.830491 11.091889 2.771330 37 H 3.275011 6.411612 7.883680 10.194477 3.500353 38 H 3.769553 1.992458 4.082303 9.653227 1.934934 39 H 5.247111 3.539416 4.825841 11.464123 2.713512 40 H 7.577886 5.922757 5.388321 15.027486 4.725740 41 H 7.554826 5.217781 5.568814 13.929988 4.711416 42 H 6.375402 3.227746 2.152861 12.897644 3.925052 43 H 3.356744 7.350554 8.732721 7.730685 5.807883 44 H 7.161961 2.101102 2.150413 12.002018 4.923951 45 H 4.091015 8.431118 10.131545 5.633758 7.126132 46 H 2.472600 5.647196 7.818122 5.649925 4.744629 47 H 5.836513 9.802435 11.669678 3.492126 8.900142 48 H 4.856446 7.560692 9.749096 3.492492 7.154442 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528185 0.000000 14 C 1.532141 3.910927 3.075424 0.000000 15 C 1.507534 2.900723 3.870973 2.495323 0.000000 16 C 3.166839 3.088439 1.393900 3.837558 4.492079 17 C 3.567240 3.638350 1.394849 3.628503 4.912763 18 C 3.672809 4.411958 5.890258 4.293302 2.217677 19 C 4.447717 4.387820 2.448947 4.860666 5.831849 20 C 4.744798 4.797890 2.438521 4.689559 6.168722 21 C 4.829830 2.528381 3.456481 6.032879 5.414204 22 C 3.915454 4.551345 6.182099 4.770526 2.436309 23 C 5.075541 5.073225 2.792477 5.193538 6.529437 24 C 4.941084 5.523905 7.021221 5.352818 3.585983 25 C 5.612401 3.475189 4.082796 6.531291 6.171793 26 C 6.160074 6.703378 8.326677 6.588535 4.722499 27 C 5.226070 5.710743 7.009141 5.442415 4.126572 28 C 7.353988 7.817090 9.424473 7.674151 5.972503 29 C 6.587461 6.981154 8.277649 6.710308 5.511262 30 C 7.538430 7.938812 9.403969 7.727872 6.302863 31 C 8.919137 9.262464 10.705714 9.041877 7.719960 32 H 1.093361 2.820325 2.635192 2.149332 2.110265 33 H 2.842343 1.091642 3.462463 4.184313 2.624636 34 H 2.746490 1.088993 2.863175 4.224695 3.072712 35 H 2.167598 4.191671 3.541393 1.090545 2.755718 36 H 2.171108 4.245506 2.704254 1.092563 3.447523 37 H 2.163665 4.706017 4.018013 1.092473 2.726278 38 H 3.224507 2.424314 2.713544 3.780862 3.754899 39 H 3.754983 3.880117 2.130443 3.634336 4.939081 40 H 5.160548 5.068027 3.424298 5.641093 6.474507 41 H 5.625906 5.705852 3.422496 5.392451 7.024411 42 H 4.988078 2.864140 3.752929 6.272134 5.569367 43 H 4.950296 5.421951 7.181670 5.813762 3.495942 44 H 6.467507 4.458300 4.880761 7.254575 7.021135 45 H 6.338532 6.920995 8.607429 6.861660 4.845925 46 H 4.583197 5.063613 6.148115 4.728085 3.726657 47 H 8.289265 8.742777 10.415719 8.629971 6.866038 48 H 7.054663 7.380696 8.513474 7.064923 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630663 6.796807 0.000000 19 C 1.383869 2.783054 7.992409 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512661 4.146319 6.839396 4.232005 4.779417 22 C 6.655683 7.280754 1.367527 8.011125 8.550958 23 C 2.364904 2.384065 8.635365 1.385963 1.384970 24 C 7.900703 7.769914 1.475711 9.254212 9.142750 25 C 4.684809 4.171982 7.311825 5.296228 4.834870 26 C 9.124246 9.134441 2.510007 10.489515 10.501685 27 C 8.073990 7.529427 2.484058 9.380437 8.907536 28 C 10.313583 10.123243 3.780473 11.671539 11.503345 29 C 9.392805 8.694987 3.763681 10.681028 10.061438 30 C 10.435230 9.928398 4.269683 11.759932 11.305616 31 C 11.782979 11.147784 5.704833 13.092661 12.514536 32 H 2.751532 3.851398 4.310060 3.981732 4.821637 33 H 4.138266 4.472284 3.620121 5.461276 5.724237 34 H 2.923651 4.159931 4.699369 4.202546 5.157481 35 H 4.564006 3.834149 4.110219 5.585868 4.990180 36 H 3.375135 3.006818 5.356561 4.162147 3.855499 37 H 4.556911 4.632040 4.321617 5.525421 5.585737 38 H 3.997434 2.872092 4.913270 5.045386 4.186471 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647518 1.082441 3.409973 41 H 3.839279 2.163302 8.902129 3.399889 1.083115 42 H 3.413957 4.633050 7.090997 4.060392 5.146523 43 H 7.572988 8.317820 2.212378 8.918172 9.575193 44 H 5.569271 4.710998 8.037665 6.064248 5.265083 45 H 9.262106 9.535482 2.740316 10.627994 10.875576 46 H 7.297111 6.558677 2.673346 8.561389 7.928424 47 H 11.252901 11.158224 4.654763 12.618514 12.536043 48 H 9.718173 8.765730 4.630847 10.952545 10.099863 21 22 23 24 25 21 C 0.000000 22 C 6.888173 0.000000 23 C 4.793414 8.844412 0.000000 24 C 7.843443 2.537865 9.783523 0.000000 25 C 2.091331 7.716215 5.337629 8.016022 0.000000 26 C 8.969128 3.031487 11.090748 1.400543 9.219292 27 C 7.912437 3.763501 9.721802 1.400290 7.723214 28 C 9.999666 4.411581 12.189333 2.421708 10.038397 29 C 9.060292 4.946479 10.952173 2.422041 8.678558 30 C 10.041670 5.207872 12.127886 2.794156 9.794148 31 C 11.273707 6.619064 13.399591 4.229328 10.874788 32 H 4.832769 4.221056 4.846754 5.693995 5.970482 33 H 3.238871 3.841743 6.110491 4.618014 3.884571 34 H 2.644491 4.519760 5.146241 5.958004 4.136262 35 H 6.343538 4.880736 5.735030 4.918813 6.513628 36 H 6.019863 5.791747 4.337336 6.413463 6.495770 37 H 6.910579 4.656928 5.955577 5.393437 7.551928 38 H 3.704549 5.656361 5.087177 5.589053 3.184305 39 H 4.595473 7.261746 3.369127 7.389951 4.182269 40 H 4.722691 8.516335 2.161401 9.973840 6.026973 41 H 5.583691 9.420753 2.144273 9.812076 5.308459 42 H 1.080324 6.936027 4.875574 8.214142 3.150689 43 H 7.627214 1.079887 9.814676 2.942655 8.520825 44 H 3.135597 8.553230 5.900963 8.606002 1.080413 45 H 9.184732 2.744469 11.344369 2.162216 9.659665 46 H 7.222656 4.025599 8.807580 2.146609 6.914257 47 H 10.899781 5.074689 13.184822 3.404348 11.000931 48 H 9.327695 5.884775 11.093451 3.405005 8.708041 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788427 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399914 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803790 6.149484 8.073732 7.527954 8.391104 33 H 5.758069 4.829119 6.832818 6.067763 6.966275 34 H 7.024136 6.363362 8.231465 7.673486 8.518184 35 H 6.212600 4.762646 7.164017 5.943228 7.049129 36 H 7.669890 6.423354 8.739023 7.662065 8.736766 37 H 6.492434 5.654784 7.606916 6.901416 7.786441 38 H 6.948533 5.178350 7.790309 6.254773 7.489998 39 H 8.782992 6.971441 9.664038 8.044333 9.336837 40 H 11.151124 10.207637 12.381881 11.535488 12.558975 41 H 11.193822 9.449411 12.122717 10.524687 11.819571 42 H 9.271488 8.449130 10.384199 9.654585 10.558889 43 H 2.929372 4.299337 4.257789 5.300020 5.282803 44 H 9.813038 8.162646 10.524868 8.998898 10.153746 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797790 0.000000 33 H 8.280688 3.311182 0.000000 34 H 9.882503 2.593386 1.778221 0.000000 35 H 8.298475 3.058451 4.284236 4.731328 0.000000 36 H 10.024483 2.492502 4.744045 4.530432 1.775870 37 H 9.105336 2.474291 4.898207 4.856638 1.774414 38 H 8.657047 4.034874 2.572961 3.479164 3.481814 39 H 10.487249 4.307438 4.508516 4.617119 3.520575 40 H 13.918419 4.511663 6.141408 4.677975 6.461271 41 H 12.964929 5.797698 6.571350 6.157255 5.546243 42 H 11.839156 4.756554 3.631912 2.540545 6.742463 43 H 6.622700 5.156359 4.672063 5.293996 5.938838 44 H 11.139225 6.907511 4.774860 5.187931 7.120450 45 H 4.583610 6.828099 6.012553 7.076923 6.644816 46 H 4.597284 5.590115 4.284218 5.828434 3.961184 47 H 2.675855 8.947510 7.747301 9.089426 8.164058 48 H 2.675816 8.060169 6.518583 8.176562 6.188570 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980304 4.815866 0.000000 39 H 3.153372 4.692103 2.393199 0.000000 40 H 4.969770 6.178792 6.022897 4.948357 0.000000 41 H 4.520692 6.287282 4.733352 2.493877 4.298097 42 H 6.245919 7.042982 4.521966 5.253719 4.319469 43 H 6.830303 5.623519 6.644853 8.319563 9.356116 44 H 7.183509 8.308050 3.708129 4.556791 6.825929 45 H 7.949712 6.655042 7.500377 9.294680 11.201832 46 H 5.632017 5.100494 4.219843 5.944624 9.440898 47 H 9.706892 8.492816 8.836542 10.724857 13.291591 48 H 7.932561 7.349184 6.310240 8.009615 11.864290 41 42 43 44 45 41 H 0.000000 42 H 6.041535 0.000000 43 H 10.463956 7.607103 0.000000 44 H 5.538989 4.166622 9.360827 0.000000 45 H 11.637316 9.365200 2.295149 10.335145 0.000000 46 H 8.426316 7.828609 4.766041 7.323593 4.294960 47 H 13.175718 11.237707 4.714505 11.497668 2.454780 48 H 10.460266 10.015550 6.315953 8.905175 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833781 0.0627143 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976261443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555103603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 0.000002 0.000004 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1454 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3420 3117. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003397 -0.000002503 2 9 0.000000350 -0.000002231 -0.000000547 3 9 -0.000000354 0.000002027 0.000000508 4 8 -0.000000228 0.000001701 0.000000627 5 7 0.000000412 -0.000001002 0.000003422 6 7 0.000000239 -0.000000414 -0.000001585 7 7 0.000000275 0.000000540 0.000004255 8 7 -0.000000093 -0.000000920 0.000005594 9 7 -0.000000318 0.000001952 -0.000000625 10 6 -0.000000214 0.000000145 0.000000368 11 6 0.000000041 -0.000000235 -0.000001619 12 6 0.000000135 -0.000001247 0.000001436 13 6 -0.000000221 0.000000696 -0.000000155 14 6 -0.000000226 0.000001033 -0.000003209 15 6 0.000000062 -0.000001493 -0.000001678 16 6 0.000000052 -0.000000654 0.000000130 17 6 -0.000000246 0.000002444 0.000000900 18 6 0.000000030 -0.000001558 -0.000002065 19 6 0.000000319 -0.000000202 0.000000283 20 6 -0.000000542 0.000002925 0.000000695 21 6 0.000000506 -0.000001687 0.000004028 22 6 0.000000602 -0.000003227 -0.000002053 23 6 -0.000000372 0.000001599 0.000000157 24 6 0.000000152 -0.000000751 -0.000001553 25 6 -0.000000069 0.000000657 0.000005881 26 6 0.000000344 -0.000001833 -0.000002047 27 6 -0.000000174 0.000001019 -0.000000934 28 6 0.000000124 -0.000001197 -0.000001582 29 6 -0.000000421 0.000001584 -0.000000554 30 6 -0.000000120 0.000000688 -0.000001228 31 6 -0.000000268 0.000001301 -0.000000726 32 1 0.000000305 -0.000001300 -0.000002229 33 1 0.000000269 -0.000001562 0.000001605 34 1 0.000000530 -0.000002544 0.000001003 35 1 -0.000000446 0.000002167 -0.000002707 36 1 -0.000000347 0.000001776 -0.000003042 37 1 -0.000000255 0.000000694 -0.000004444 38 1 -0.000000286 0.000001889 0.000001874 39 1 -0.000000571 0.000003463 0.000000861 40 1 0.000000144 -0.000001219 -0.000000203 41 1 -0.000000784 0.000004276 0.000000927 42 1 0.000000580 -0.000002805 0.000003779 43 1 0.000000758 -0.000004377 -0.000002303 44 1 -0.000000112 0.000001649 0.000006573 45 1 0.000000487 -0.000003104 -0.000002668 46 1 -0.000000267 0.000001661 -0.000000420 47 1 0.000000304 -0.000001870 -0.000002199 48 1 -0.000000510 0.000002944 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000096 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 1.82D-11 DEPred=-5.98D-11 R=-3.04D-01 Trust test=-3.04D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.94576235D-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: 0.47189 0.52811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 -0.00000 0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 -0.00000 0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 -0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 -0.00000 0.00000 1.90051 A25 1.94869 -0.00000 -0.00000 0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18404 -0.00000 -0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 0.00000 2.06024 A44 2.09035 0.00000 -0.00000 0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 -0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 -0.00000 0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 -0.00000 0.00000 0.00000 2.13099 A63 2.12089 0.00000 -0.00000 0.00000 -0.00000 2.12089 A64 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 0.00000 -0.00000 -0.00000 -0.00000 2.10183 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 -0.00000 -0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 0.00000 -0.00000 0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84335 -0.00000 0.00001 -0.00000 0.00001 -2.84334 D6 -0.75759 0.00000 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.207855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763377 -1.700933 2.596235 2 9 0 -3.549667 -1.000714 1.766280 3 9 0 -6.991803 -0.957048 -1.399260 4 8 0 -0.814826 0.236753 -1.265411 5 7 0 -2.119551 2.019187 0.700761 6 7 0 1.555872 -1.052542 0.249812 7 7 0 -1.849170 2.725818 -0.421493 8 7 0 -3.659125 3.572186 0.623365 9 7 0 8.633488 0.989737 -1.670644 10 6 0 -1.514221 -0.222258 -0.134419 11 6 0 -0.878664 -1.580673 0.289001 12 6 0 -1.367533 0.817601 1.004253 13 6 0 -2.998776 -0.433040 -0.467702 14 6 0 -0.819010 -2.561802 -0.886279 15 6 0 0.489601 -1.408145 0.897887 16 6 0 -3.943029 -0.806572 0.487190 17 6 0 -3.470925 -0.247099 -1.766973 18 6 0 2.659167 -0.984117 1.074746 19 6 0 -5.286097 -0.988960 0.207914 20 6 0 -4.810060 -0.419450 -2.100324 21 6 0 -3.204194 2.529801 1.300485 22 6 0 2.417771 -1.300122 2.383180 23 6 0 -5.695338 -0.787480 -1.100835 24 6 0 3.954245 -0.573959 0.498321 25 6 0 -2.799516 3.644626 -0.422031 26 6 0 5.152413 -0.726640 1.207266 27 6 0 3.990769 -0.017037 -0.785935 28 6 0 6.357894 -0.324093 0.655510 29 6 0 5.190842 0.387011 -1.349285 30 6 0 6.380019 0.235840 -0.627357 31 6 0 7.626253 0.652488 -1.204441 32 1 0 -1.530061 -1.997441 1.061933 33 1 0 -0.313433 1.081774 1.108025 34 1 0 -1.735740 0.429439 1.952757 35 1 0 -0.160522 -2.178927 -1.666720 36 1 0 -1.815217 -2.714700 -1.308046 37 1 0 -0.436379 -3.526961 -0.546338 38 1 0 -1.012989 1.183499 -1.365917 39 1 0 -2.758187 0.034092 -2.532331 40 1 0 -5.982968 -1.275798 0.984943 41 1 0 -5.163942 -0.272673 -3.113419 42 1 0 -3.613603 2.120721 2.212701 43 1 0 3.102702 -1.306938 3.218032 44 1 0 -2.867064 4.390564 -1.200689 45 1 0 5.152876 -1.174195 2.194841 46 1 0 3.064529 0.097230 -1.336301 47 1 0 7.280856 -0.447106 1.210470 48 1 0 5.210536 0.819870 -2.342987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755579 4.676628 0.000000 4 O 4.599746 4.266360 6.292704 0.000000 5 N 5.073795 3.507187 6.083330 2.957230 0.000000 6 N 2.560109 5.326245 8.705821 3.094899 4.811197 7 N 5.960555 4.643821 6.400485 2.824449 1.353472 8 N 7.159366 4.714832 5.975928 4.773114 2.188169 9 N 9.347973 12.814195 15.748439 9.486930 11.059438 10 C 3.851026 2.891659 5.669537 1.406765 2.467394 11 C 2.834447 3.106921 6.372566 2.392344 3.829927 12 C 3.663086 2.940860 6.368569 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855129 14 C 3.920835 4.114553 6.398575 2.824124 5.019519 15 C 1.745011 4.151602 7.839119 3.014479 4.311977 16 C 5.234330 1.352219 3.588364 3.734407 3.369807 17 C 6.251442 3.613587 3.610516 2.746004 3.612752 18 C 2.534319 6.247248 9.963064 4.362968 5.656487 19 C 6.542715 2.333202 2.343813 4.864702 4.395323 20 C 7.400206 4.108172 2.353828 4.133953 4.586051 21 C 5.943038 3.577828 5.813151 4.189388 1.340465 22 C 1.715535 6.006707 10.147149 5.111154 5.868189 23 C 7.497847 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622239 11.115914 5.148986 6.607298 25 C 7.097826 5.189471 6.301243 4.032850 2.089274 26 C 4.705541 8.724323 12.422925 6.530713 7.789581 27 C 4.968968 8.021197 11.039777 4.836120 6.610030 28 C 6.079533 9.992567 13.521728 7.446637 8.795459 29 C 6.287215 9.382378 12.256665 6.008133 7.765857 30 C 6.759386 10.288694 13.447098 7.223082 8.785609 31 C 8.190409 11.681586 14.707689 8.451531 10.023889 32 H 2.775221 2.359741 6.080339 3.304500 4.075690 33 H 3.334328 3.904262 7.419158 2.568785 2.075252 34 H 3.346361 2.317421 6.386280 3.352882 2.059637 35 H 4.388035 4.965881 6.944849 2.534694 5.202588 36 H 4.787512 3.923970 5.467605 3.116677 5.151467 37 H 3.827474 4.628465 7.092638 3.850433 5.928582 38 H 5.212875 4.584340 6.350534 0.972470 2.488777 39 H 6.458631 4.491694 4.493297 2.328692 3.847251 40 H 6.949113 2.570430 2.608404 5.836231 5.085634 41 H 8.353035 5.191088 2.597650 4.752837 5.391559 42 H 5.823238 3.153844 5.825046 4.845591 2.128019 43 H 2.452409 6.815818 11.105893 6.150714 6.683689 44 H 8.043822 6.191504 6.756468 4.633574 3.130130 45 H 4.439174 8.714815 12.667199 7.041135 8.081965 46 H 4.898319 7.387765 10.111641 3.882511 5.892218 47 H 6.780115 10.858897 14.518249 8.493393 9.731910 48 H 7.108275 9.845900 12.367099 6.148673 8.027013 6 7 8 9 10 6 N 0.000000 7 N 5.130397 0.000000 8 N 6.980247 2.254773 0.000000 9 N 7.612601 10.698620 12.768706 0.000000 10 C 3.203510 2.980899 4.424100 10.334645 0.000000 11 C 2.491471 4.471303 5.864700 10.046305 1.558366 12 C 3.551467 2.430230 3.603360 10.353991 1.549000 13 C 4.652251 3.361862 4.203370 11.780532 1.536038 14 C 3.034574 5.407050 6.926116 10.128098 2.553835 15 C 1.297454 4.929531 6.487757 8.869615 2.547015 16 C 5.509516 4.205679 4.390064 12.886107 2.574283 17 C 5.475842 3.643987 4.509554 12.167820 2.548439 18 C 1.379295 6.027226 7.802849 6.864822 4.411311 19 C 6.842393 5.099823 4.860420 14.184466 3.864205 20 C 6.815353 4.634442 4.967523 13.524030 3.842684 21 C 6.049407 2.199937 1.323639 12.301631 3.533949 22 C 2.314179 6.502398 7.985299 7.766085 4.791728 23 C 7.380688 5.253358 5.111331 14.449859 4.328415 24 C 2.458250 6.739008 8.670038 5.389329 5.516174 25 C 6.440820 1.321879 1.355371 11.803433 4.085034 26 C 3.736046 7.974616 9.821611 4.831790 6.818983 27 C 2.841437 6.462273 8.566769 4.832301 5.547207 28 C 4.873874 8.821440 10.748149 3.509340 7.912304 29 C 4.224030 7.476135 9.610338 3.509752 6.841416 30 C 5.069689 8.600112 10.652696 2.595174 7.922869 31 C 6.470819 9.731154 11.799376 1.160001 9.244370 32 H 3.327966 4.961004 5.978796 10.940198 2.140744 33 H 2.964142 2.720441 4.198893 9.368931 2.164731 34 H 3.991366 3.305040 3.917084 10.998356 2.197746 35 H 2.808531 5.334665 7.110556 9.347462 2.830017 36 H 4.068653 5.512383 6.830467 11.091878 2.771329 37 H 3.275007 6.411615 7.883665 10.194464 3.500354 38 H 3.769550 1.992457 4.082292 9.653233 1.934935 39 H 5.247114 3.539398 4.825786 11.464119 2.713512 40 H 7.577887 5.922776 5.388314 15.027493 4.725740 41 H 7.554828 5.217770 5.568749 13.929980 4.711417 42 H 6.375422 3.227746 2.152861 12.897703 3.925040 43 H 3.356744 7.350531 8.732723 7.730683 5.807877 44 H 7.161963 2.101102 2.150413 12.002049 4.923946 45 H 4.091011 8.431130 10.131585 5.633759 7.126136 46 H 2.472605 5.647193 7.818129 5.649925 4.744633 47 H 5.836511 9.802456 11.669730 3.492126 8.900150 48 H 4.856449 7.560703 9.749122 3.492491 7.154450 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910928 3.075421 0.000000 15 C 1.507534 2.900726 3.870975 2.495323 0.000000 16 C 3.166835 3.088442 1.393901 3.837544 4.492079 17 C 3.567249 3.638343 1.394849 3.628515 4.912767 18 C 3.672808 4.411969 5.890259 4.293300 2.217677 19 C 4.447714 4.387820 2.448947 4.860654 5.831850 20 C 4.744806 4.797883 2.438521 4.689568 6.168727 21 C 4.829822 2.528380 3.456459 6.032865 5.414207 22 C 3.915454 4.551343 6.182099 4.770529 2.436309 23 C 5.075543 5.073221 2.792477 5.193537 6.529440 24 C 4.941083 5.523924 7.021223 5.352813 3.585983 25 C 5.612396 3.475188 4.082787 6.531285 6.171789 26 C 6.160071 6.703402 8.326681 6.588524 4.722497 27 C 5.226072 5.710762 7.009142 5.442415 4.126574 28 C 7.353985 7.817117 9.424477 7.674139 5.972502 29 C 6.587463 6.981177 8.277652 6.710305 5.511264 30 C 7.538429 7.938839 9.403972 7.727863 6.302862 31 C 8.919137 9.262493 10.705718 9.041867 7.719960 32 H 1.093361 2.820320 2.635197 2.149332 2.110264 33 H 2.842342 1.091642 3.462463 4.184316 2.624637 34 H 2.746491 1.088993 2.863172 4.224694 3.072721 35 H 2.167598 4.191677 3.541392 1.090545 2.755716 36 H 2.171107 4.245503 2.704249 1.092562 3.447522 37 H 2.163665 4.706017 4.018011 1.092473 2.726280 38 H 3.224507 2.424312 2.713548 3.780868 3.754891 39 H 3.754995 3.880107 2.130443 3.634359 4.939086 40 H 5.160542 5.068030 3.424298 5.641076 6.474508 41 H 5.625916 5.705843 3.422496 5.392467 7.024417 42 H 4.988069 2.864140 3.752902 6.272117 5.569374 43 H 4.950296 5.421945 7.181670 5.813767 3.495943 44 H 6.467501 4.458298 4.880755 7.254569 7.021129 45 H 6.338527 6.921017 8.607432 6.861645 4.845921 46 H 4.583202 5.063626 6.148115 4.728092 3.726661 47 H 8.289262 8.742806 10.415724 8.629956 6.866036 48 H 7.054667 7.380719 8.513477 7.064923 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630666 6.796807 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512651 4.146279 6.839414 4.231987 4.779371 22 C 6.655685 7.280753 1.367527 8.011129 8.550960 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900707 7.769913 1.475711 9.254215 9.142750 25 C 4.684813 4.171953 7.311827 5.296229 4.834840 26 C 9.124252 9.134441 2.510007 10.489519 10.501685 27 C 8.073993 7.529425 2.484058 9.380438 8.907533 28 C 10.313590 10.123242 3.780473 11.671544 11.503343 29 C 9.392810 8.694985 3.763681 10.681031 10.061435 30 C 10.435237 9.928396 4.269683 11.759936 11.305614 31 C 11.782986 11.147782 5.704833 13.092665 12.514533 32 H 2.751529 3.851410 4.310060 3.981732 4.821651 33 H 4.138267 4.472279 3.620133 5.461275 5.724232 34 H 2.923651 4.159924 4.699388 4.202543 5.157472 35 H 4.563995 3.834159 4.110212 5.585857 4.990188 36 H 3.375116 3.006831 5.356559 4.162129 3.855510 37 H 4.556894 4.632052 4.321617 5.525406 5.585747 38 H 3.997440 2.872091 4.913259 5.045392 4.186472 39 H 3.350832 1.082975 6.587524 3.865994 2.145347 40 H 2.151576 3.865440 8.647522 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413936 4.633006 7.091023 4.060360 5.146471 43 H 7.572991 8.317819 2.212378 8.918177 9.575194 44 H 5.569278 4.710971 8.037663 6.064253 5.265056 45 H 9.262111 9.535482 2.740315 10.627998 10.875576 46 H 7.297112 6.558673 2.673345 8.561388 7.928419 47 H 11.252909 11.158224 4.654763 12.618520 12.536043 48 H 9.718177 8.765727 4.630847 10.952546 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888181 0.000000 23 C 4.793379 8.844416 0.000000 24 C 7.843472 2.537865 9.783524 0.000000 25 C 2.091330 7.716205 5.337614 8.016034 0.000000 26 C 8.969168 3.031488 11.090750 1.400543 9.219314 27 C 7.912461 3.763499 9.721801 1.400290 7.723223 28 C 9.999712 4.411581 12.189334 2.421708 10.038426 29 C 9.060323 4.946477 10.952171 2.422041 8.678575 30 C 10.041712 5.207871 12.127885 2.794155 9.794174 31 C 11.273755 6.619063 13.399590 4.229328 10.874820 32 H 4.832758 4.221057 4.846762 5.693994 5.970477 33 H 3.238877 3.841734 6.110488 4.618037 3.884571 34 H 2.644492 4.519768 5.146234 5.958030 4.136262 35 H 6.343530 4.880736 5.735027 4.918804 6.513625 36 H 6.019841 5.791750 4.337332 6.413457 6.495760 37 H 6.910566 4.656937 5.955574 5.393433 7.551922 38 H 3.704539 5.656343 5.087182 5.589048 3.184297 39 H 4.595429 7.261744 3.369127 7.389948 4.182228 40 H 4.722683 8.516341 2.161401 9.973845 6.026983 41 H 5.583639 9.420755 2.144272 9.812074 5.308419 42 H 1.080324 6.936044 4.875528 8.214179 3.150689 43 H 7.627221 1.079887 9.814681 2.942654 8.520811 44 H 3.135597 8.553216 5.900952 8.606008 1.080413 45 H 9.184774 2.744472 11.344371 2.162216 9.659688 46 H 7.222668 4.025596 8.807577 2.146609 6.914256 47 H 10.899833 5.074691 13.184824 3.404349 11.000965 48 H 9.327724 5.884773 11.093448 3.405004 8.708056 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149486 8.073730 7.527956 8.391103 33 H 5.758097 4.829144 6.832850 6.067793 6.966309 34 H 7.024167 6.363386 8.231499 7.673514 8.518216 35 H 6.212585 4.762643 7.164001 5.943222 7.049117 36 H 7.669879 6.423353 8.739010 7.662060 8.736757 37 H 6.492421 5.654786 7.606902 6.901414 7.786432 38 H 6.948531 5.178345 7.790309 6.254773 7.489999 39 H 8.782989 6.971436 9.664035 8.044328 9.336833 40 H 11.151130 10.207640 12.381888 11.535492 12.558981 41 H 11.193820 9.449406 12.122714 10.524681 11.819566 42 H 9.271537 8.449161 10.384254 9.654623 10.558939 43 H 2.929375 4.299333 4.257790 5.300016 5.282801 44 H 9.813054 8.162649 10.524891 8.998909 10.153767 45 H 1.084255 3.402137 2.131732 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280725 3.311173 0.000000 34 H 9.882538 2.593379 1.778221 0.000000 35 H 8.298462 3.058451 4.284246 4.731331 0.000000 36 H 10.024473 2.492504 4.744045 4.530426 1.775871 37 H 9.105324 2.474289 4.898210 4.856636 1.774414 38 H 8.657052 4.034873 2.572959 3.479162 3.481823 39 H 10.487245 4.307454 4.508509 4.617111 3.520597 40 H 13.918426 4.511660 6.141410 4.677974 6.461257 41 H 12.964923 5.797714 6.571344 6.157246 5.546256 42 H 11.839212 4.756540 3.631920 2.540547 6.742452 43 H 6.622698 5.156360 4.672050 5.294001 5.938838 44 H 11.139251 6.907506 4.774860 5.187930 7.120447 45 H 4.583610 6.828093 6.012578 7.076953 6.644797 46 H 4.597285 5.590119 4.284237 5.828451 3.961189 47 H 2.675855 8.947506 7.747335 9.089463 8.164039 48 H 2.675816 8.060172 6.518613 8.176588 6.188569 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980311 4.815872 0.000000 39 H 3.153399 4.692127 2.393194 0.000000 40 H 4.969747 6.178770 6.022904 4.948357 0.000000 41 H 4.520711 6.287300 4.733352 2.493878 4.298097 42 H 6.245891 7.042965 4.521956 5.253674 4.319447 43 H 6.830308 5.623530 6.644831 8.319559 9.356124 44 H 7.183501 8.308044 3.708121 4.556750 6.825943 45 H 7.949697 6.655024 7.500373 9.294677 11.201838 46 H 5.632022 5.100505 4.219835 5.944619 9.440899 47 H 9.706877 8.492797 8.836544 10.724855 13.291600 48 H 7.932559 7.349186 6.310242 8.009610 11.864294 41 42 43 44 45 41 H 0.000000 42 H 6.041477 0.000000 43 H 10.463957 7.607122 0.000000 44 H 5.538950 4.166622 9.360808 0.000000 45 H 11.637315 9.365252 2.295158 10.335163 0.000000 46 H 8.426311 7.828626 4.766036 7.323585 4.294959 47 H 13.175715 11.237769 4.714508 11.497696 2.454781 48 H 10.460259 10.015585 6.315948 8.905185 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833792 0.0627142 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8980930468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8559772044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2257 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2506 983. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003559 -0.000002318 2 9 0.000000393 -0.000002272 -0.000000359 3 9 -0.000000340 0.000002024 0.000000473 4 8 -0.000000304 0.000001655 0.000000617 5 7 0.000000187 -0.000000754 0.000003206 6 7 0.000000008 -0.000000329 -0.000001727 7 7 -0.000000238 0.000000498 0.000004209 8 7 0.000000216 -0.000000568 0.000005855 9 7 -0.000000225 0.000002000 -0.000000626 10 6 0.000000013 0.000000225 0.000000096 11 6 0.000000011 -0.000000423 -0.000001810 12 6 0.000000229 -0.000001276 0.000001548 13 6 -0.000000094 0.000000649 0.000000342 14 6 -0.000000272 0.000001174 -0.000003078 15 6 0.000000133 -0.000001221 -0.000001842 16 6 0.000000111 -0.000000558 -0.000000066 17 6 -0.000000459 0.000002383 0.000000525 18 6 0.000000280 -0.000001542 -0.000001684 19 6 -0.000000016 -0.000000133 0.000000002 20 6 -0.000000481 0.000002882 0.000000678 21 6 0.000000488 -0.000001851 0.000004296 22 6 0.000000490 -0.000003320 -0.000002177 23 6 -0.000000254 0.000001599 0.000000441 24 6 0.000000094 -0.000000830 -0.000001565 25 6 0.000000254 0.000000505 0.000005452 26 6 0.000000329 -0.000001768 -0.000002023 27 6 -0.000000159 0.000000884 -0.000000893 28 6 0.000000176 -0.000000977 -0.000002006 29 6 -0.000000060 0.000001602 -0.000000500 30 6 0.000000029 0.000000667 -0.000001107 31 6 -0.000000725 0.000001186 -0.000000595 32 1 0.000000180 -0.000001407 -0.000002167 33 1 0.000000307 -0.000001504 0.000001635 34 1 0.000000475 -0.000002589 0.000001123 35 1 -0.000000439 0.000002196 -0.000002748 36 1 -0.000000378 0.000001761 -0.000003059 37 1 -0.000000216 0.000000710 -0.000004465 38 1 -0.000000286 0.000001780 0.000001936 39 1 -0.000000557 0.000003386 0.000000801 40 1 0.000000206 -0.000001145 -0.000000172 41 1 -0.000000712 0.000004227 0.000000969 42 1 0.000000596 -0.000002842 0.000003797 43 1 0.000000709 -0.000004415 -0.000002367 44 1 -0.000000177 0.000001666 0.000006622 45 1 0.000000477 -0.000003084 -0.000002634 46 1 -0.000000326 0.000001635 -0.000000487 47 1 0.000000230 -0.000001830 -0.000002159 48 1 -0.000000544 0.000002904 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001825 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 0.000000070 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -1.36D-11 DEPred=-5.21D-11 R= 2.62D-01 Trust test= 2.62D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.80440775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58936 0.41064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 -0.00000 0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 0.00000 2.94489 R17 2.92719 0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R31 2.04653 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 0.000011 0.000004 NO Predicted change in Energy=-1.713360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763376 -1.700954 2.596229 2 9 0 -3.549666 -1.000700 1.766283 3 9 0 -6.991807 -0.957042 -1.399252 4 8 0 -0.814828 0.236746 -1.265418 5 7 0 -2.119542 2.019186 0.700757 6 7 0 1.555869 -1.052545 0.249811 7 7 0 -1.849166 2.725814 -0.421501 8 7 0 -3.659106 3.572194 0.623371 9 7 0 8.633480 0.989761 -1.670634 10 6 0 -1.514220 -0.222262 -0.134424 11 6 0 -0.878667 -1.580678 0.288997 12 6 0 -1.367526 0.817598 1.004247 13 6 0 -2.998777 -0.433040 -0.467703 14 6 0 -0.819015 -2.561808 -0.886283 15 6 0 0.489599 -1.408154 0.897883 16 6 0 -3.943030 -0.806564 0.487193 17 6 0 -3.470927 -0.247106 -1.766974 18 6 0 2.659164 -0.984125 1.074744 19 6 0 -5.286099 -0.988949 0.207920 20 6 0 -4.810063 -0.419455 -2.100322 21 6 0 -3.204176 2.529808 1.300489 22 6 0 2.417769 -1.300140 2.383176 23 6 0 -5.695340 -0.787476 -1.100829 24 6 0 3.954242 -0.573960 0.498322 25 6 0 -2.799505 3.644628 -0.422033 26 6 0 5.152409 -0.726631 1.207271 27 6 0 3.990766 -0.017042 -0.785936 28 6 0 6.357889 -0.324079 0.655517 29 6 0 5.190837 0.387012 -1.349283 30 6 0 6.380014 0.235851 -0.627351 31 6 0 7.626246 0.652507 -1.204433 32 1 0 -1.530064 -1.997445 1.061929 33 1 0 -0.313425 1.081768 1.108015 34 1 0 -1.735730 0.429438 1.952753 35 1 0 -0.160525 -2.178934 -1.666724 36 1 0 -1.815222 -2.714703 -1.308050 37 1 0 -0.436386 -3.526967 -0.546342 38 1 0 -1.012990 1.183492 -1.365926 39 1 0 -2.758189 0.034079 -2.532334 40 1 0 -5.982969 -1.275780 0.984952 41 1 0 -5.163946 -0.272683 -3.113418 42 1 0 -3.613580 2.120732 2.212709 43 1 0 3.102701 -1.306961 3.218028 44 1 0 -2.867056 4.390564 -1.200691 45 1 0 5.152872 -1.174183 2.194847 46 1 0 3.064526 0.097218 -1.336304 47 1 0 7.280850 -0.447083 1.210480 48 1 0 5.210532 0.819869 -2.342986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755577 4.676628 0.000000 4 O 4.599753 4.266360 6.292703 0.000000 5 N 5.073802 3.507181 6.083333 2.957231 0.000000 6 N 2.560109 5.326244 8.705820 3.094898 4.811188 7 N 5.960565 4.643813 6.400483 2.824449 1.353472 8 N 7.159372 4.714826 5.975942 4.773119 2.188169 9 N 9.347973 12.814187 15.748437 9.486925 11.059416 10 C 3.851030 2.891659 5.669537 1.406765 2.467394 11 C 2.834447 3.106926 6.372565 2.392344 3.829927 12 C 3.663093 2.940858 6.368571 2.407124 1.449637 13 C 5.014885 2.369897 4.133600 2.419628 2.855130 14 C 3.920831 4.114562 6.398576 2.824122 5.019519 15 C 1.745011 4.151602 7.839118 3.014481 4.311976 16 C 5.234330 1.352219 3.588365 3.734406 3.369805 17 C 6.251442 3.613587 3.610516 2.746003 3.612758 18 C 2.534319 6.247245 9.963063 4.362970 5.656481 19 C 6.542714 2.333202 2.343813 4.864701 4.395322 20 C 7.400205 4.108172 2.353828 4.133953 4.586057 21 C 5.943042 3.577823 5.813164 4.189392 1.340465 22 C 1.715535 6.006705 10.147148 5.111159 5.868190 23 C 7.497846 3.587439 1.341132 4.989541 4.889724 24 C 3.981577 7.622235 11.115913 5.148986 6.607287 25 C 7.097835 5.189464 6.301247 4.032853 2.089274 26 C 4.705541 8.724318 12.422923 6.530712 7.789566 27 C 4.968968 8.021192 11.039776 4.836119 6.610018 28 C 6.079533 9.992561 13.521727 7.446636 8.795440 29 C 6.287216 9.382372 12.256664 6.008130 7.765842 30 C 6.759386 10.288687 13.447097 7.223079 8.785590 31 C 8.190409 11.681578 14.707688 8.451527 10.023868 32 H 2.775221 2.359747 6.080336 3.304500 4.075691 33 H 3.334339 3.904260 7.419159 2.568784 2.075252 34 H 3.346365 2.317419 6.386282 3.352882 2.059637 35 H 4.388031 4.965889 6.944852 2.534693 5.202588 36 H 4.787509 3.923982 5.467607 3.116674 5.151468 37 H 3.827467 4.628474 7.092638 3.850431 5.928582 38 H 5.212885 4.584338 6.350532 0.972470 2.488779 39 H 6.458631 4.491694 4.493297 2.328691 3.847259 40 H 6.949112 2.570430 2.608405 5.836231 5.085631 41 H 8.353033 5.191088 2.597650 4.752836 5.391566 42 H 5.823239 3.153842 5.825064 4.845595 2.128019 43 H 2.452408 6.815816 11.105891 6.150720 6.683692 44 H 8.043831 6.191496 6.756470 4.633577 3.130130 45 H 4.439174 8.714811 12.667198 7.041136 8.081950 46 H 4.898319 7.387761 10.111640 3.882510 5.892210 47 H 6.780115 10.858890 14.518247 8.493391 9.731889 48 H 7.108276 9.845894 12.367098 6.148670 8.026998 6 7 8 9 10 6 N 0.000000 7 N 5.130392 0.000000 8 N 6.980239 2.254773 0.000000 9 N 7.612601 10.698601 12.768676 0.000000 10 C 3.203507 2.980898 4.424103 10.334639 0.000000 11 C 2.491471 4.471302 5.864703 10.046305 1.558366 12 C 3.551458 2.430230 3.603360 10.353972 1.549000 13 C 4.652249 3.361859 4.203377 11.780527 1.536038 14 C 3.034577 5.407049 6.926121 10.128105 2.553836 15 C 1.297454 4.929532 6.487756 8.869615 2.547016 16 C 5.509514 4.205673 4.390067 12.886101 2.574283 17 C 5.475841 3.643989 4.509570 12.167817 2.548439 18 C 1.379295 6.027224 7.802841 6.864821 4.411310 19 C 6.842392 5.099818 4.860425 14.184461 3.864205 20 C 6.815352 4.634443 4.967542 13.524029 3.842684 21 C 6.049398 2.199937 1.323639 12.301602 3.533952 22 C 2.314179 6.502404 7.985297 7.766085 4.791729 23 C 7.380687 5.253356 5.111344 14.449856 4.328415 24 C 2.458250 6.739000 8.670024 5.389329 5.516170 25 C 6.440815 1.321879 1.355371 11.803409 4.085035 26 C 3.736047 7.974605 9.821591 4.831790 6.818979 27 C 2.841436 6.462265 8.566756 4.832301 5.547202 28 C 4.873874 8.821426 10.748124 3.509340 7.912299 29 C 4.224029 7.476123 9.610320 3.509752 6.841410 30 C 5.069689 8.600098 10.652672 2.595174 7.922864 31 C 6.470819 9.731136 11.799348 1.160001 9.244364 32 H 3.327966 4.961004 5.978799 10.940198 2.140744 33 H 2.964130 2.720443 4.198892 9.368909 2.164730 34 H 3.991355 3.305040 3.917084 10.998336 2.197746 35 H 2.808534 5.334664 7.110561 9.347468 2.830017 36 H 4.068655 5.512381 6.830474 11.091884 2.771329 37 H 3.275012 6.411614 7.883670 10.194475 3.500354 38 H 3.769549 1.992457 4.082296 9.653225 1.934935 39 H 5.247112 3.539404 4.825805 11.464117 2.713512 40 H 7.577886 5.922769 5.388315 15.027488 4.725740 41 H 7.554827 5.217774 5.568771 13.929980 4.711417 42 H 6.375411 3.227746 2.152861 12.897671 3.925044 43 H 3.356744 7.350540 8.732723 7.730684 5.807880 44 H 7.161959 2.101102 2.150413 12.002026 4.923947 45 H 4.091013 8.431120 10.131564 5.633758 7.126133 46 H 2.472602 5.647190 7.818122 5.649925 4.744629 47 H 5.836512 9.802440 11.669702 3.492126 8.900144 48 H 4.856448 7.560692 9.749105 3.492491 7.154444 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528184 0.000000 14 C 1.532141 3.910927 3.075423 0.000000 15 C 1.507534 2.900724 3.870974 2.495323 0.000000 16 C 3.166836 3.088441 1.393901 3.837549 4.492079 17 C 3.567246 3.638346 1.394849 3.628512 4.912765 18 C 3.672808 4.411962 5.890258 4.293302 2.217677 19 C 4.447716 4.387820 2.448947 4.860659 5.831850 20 C 4.744803 4.797886 2.438521 4.689566 6.168725 21 C 4.829824 2.528380 3.456467 6.032870 5.414205 22 C 3.915454 4.551343 6.182099 4.770528 2.436309 23 C 5.075543 5.073222 2.792477 5.193538 6.529439 24 C 4.941083 5.523912 7.021221 5.352817 3.585983 25 C 5.612397 3.475188 4.082790 6.531287 6.171790 26 C 6.160073 6.703388 8.326678 6.588531 4.722498 27 C 5.226071 5.710751 7.009140 5.442416 4.126573 28 C 7.353987 7.817102 9.424473 7.674146 5.972502 29 C 6.587461 6.981163 8.277648 6.710308 5.511263 30 C 7.538429 7.938823 9.403969 7.727869 6.302863 31 C 8.919136 9.262476 10.705714 9.041873 7.719960 32 H 1.093361 2.820321 2.635195 2.149332 2.110264 33 H 2.842341 1.091642 3.462463 4.184314 2.624635 34 H 2.746490 1.088993 2.863173 4.224694 3.072716 35 H 2.167598 4.191675 3.541394 1.090545 2.755716 36 H 2.171107 4.245504 2.704251 1.092562 3.447522 37 H 2.163665 4.706017 4.018012 1.092473 2.726280 38 H 3.224507 2.424313 2.713546 3.780867 3.754894 39 H 3.754991 3.880110 2.130443 3.634352 4.939085 40 H 5.160544 5.068029 3.424298 5.641083 6.474507 41 H 5.625913 5.705846 3.422496 5.392463 7.024415 42 H 4.988072 2.864140 3.752912 6.272123 5.569370 43 H 4.950296 5.421947 7.181670 5.813765 3.495942 44 H 6.467503 4.458299 4.880756 7.254571 7.021131 45 H 6.338530 6.921005 8.607430 6.861654 4.845923 46 H 4.583199 5.063617 6.148113 4.728089 3.726659 47 H 8.289263 8.742789 10.415721 8.629964 6.866037 48 H 7.054665 7.380705 8.513473 7.064924 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630664 6.796806 0.000000 19 C 1.383869 2.783054 7.992410 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512654 4.146293 6.839404 4.231993 4.779387 22 C 6.655684 7.280753 1.367527 8.011128 8.550960 23 C 2.364904 2.384065 8.635365 1.385964 1.384970 24 C 7.900704 7.769912 1.475711 9.254212 9.142749 25 C 4.684811 4.171962 7.311823 5.296227 4.834849 26 C 9.124248 9.134440 2.510007 10.489516 10.501684 27 C 8.073990 7.529424 2.484058 9.380436 8.907532 28 C 10.313586 10.123241 3.780473 11.671540 11.503342 29 C 9.392806 8.694983 3.763681 10.681028 10.061434 30 C 10.435232 9.928395 4.269683 11.759932 11.305613 31 C 11.782981 11.147780 5.704833 13.092661 12.514532 32 H 2.751530 3.851406 4.310060 3.981732 4.821646 33 H 4.138267 4.472280 3.620124 5.461275 5.724234 34 H 2.923652 4.159926 4.699378 4.202545 5.157475 35 H 4.564000 3.834158 4.110214 5.585863 4.990188 36 H 3.375124 3.006827 5.356560 4.162137 3.855507 37 H 4.556900 4.632048 4.321620 5.525411 5.585744 38 H 3.997438 2.872091 4.913262 5.045389 4.186471 39 H 3.350832 1.082975 6.587524 3.865994 2.145347 40 H 2.151576 3.865440 8.647520 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413943 4.633022 7.091010 4.060372 5.146490 43 H 7.572990 8.317820 2.212378 8.918175 9.575194 44 H 5.569274 4.710979 8.037661 6.064249 5.265064 45 H 9.262108 9.535481 2.740316 10.627996 10.875576 46 H 7.297110 6.558672 2.673345 8.561386 7.928419 47 H 11.252904 11.158223 4.654763 12.618516 12.536042 48 H 9.718173 8.765726 4.630847 10.952543 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888177 0.000000 23 C 4.793392 8.844415 0.000000 24 C 7.843456 2.537865 9.783523 0.000000 25 C 2.091330 7.716209 5.337618 8.016024 0.000000 26 C 8.969147 3.031488 11.090748 1.400543 9.219299 27 C 7.912446 3.763500 9.721799 1.400290 7.723214 28 C 9.999687 4.411581 12.189333 2.421708 10.038407 29 C 9.060305 4.946478 10.952170 2.422041 8.678561 30 C 10.041688 5.207871 12.127884 2.794155 9.794155 31 C 11.273728 6.619063 13.399588 4.229328 10.874798 32 H 4.832761 4.221057 4.846759 5.693995 5.970478 33 H 3.238875 3.841736 6.110490 4.618023 3.884571 34 H 2.644491 4.519764 5.146237 5.958016 4.136262 35 H 6.343533 4.880734 5.735031 4.918808 6.513627 36 H 6.019848 5.791749 4.337334 6.413460 6.495763 37 H 6.910570 4.656934 5.955575 5.393439 7.551924 38 H 3.704543 5.656350 5.087180 5.589047 3.184300 39 H 4.595444 7.261744 3.369127 7.389948 4.182242 40 H 4.722686 8.516339 2.161401 9.973842 6.026978 41 H 5.583657 9.420755 2.144272 9.812074 5.308433 42 H 1.080324 6.936037 4.875545 8.214160 3.150689 43 H 7.627218 1.079887 9.814679 2.942654 8.520816 44 H 3.135597 8.553221 5.900954 8.606001 1.080414 45 H 9.184752 2.744470 11.344370 2.162216 9.659674 46 H 7.222659 4.025598 8.807576 2.146609 6.914252 47 H 10.899806 5.074690 13.184822 3.404348 11.000944 48 H 9.327706 5.884774 11.093446 3.405004 8.708043 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803788 6.149485 8.073731 7.527955 8.391103 33 H 5.758081 4.829129 6.832831 6.067776 6.966289 34 H 7.024151 6.363373 8.231481 7.673499 8.518199 35 H 6.212591 4.762644 7.164008 5.943226 7.049123 36 H 7.669885 6.423353 8.739017 7.662063 8.736762 37 H 6.492431 5.654790 7.606913 6.901419 7.786441 38 H 6.948529 5.178343 7.790305 6.254768 7.489994 39 H 8.782989 6.971436 9.664034 8.044327 9.336832 40 H 11.151127 10.207637 12.381884 11.535488 12.558977 41 H 11.193820 9.449406 12.122714 10.524681 11.819566 42 H 9.271513 8.449144 10.384226 9.654602 10.558913 43 H 2.929374 4.299335 4.257790 5.300018 5.282802 44 H 9.813041 8.162642 10.524874 8.998897 10.153750 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280703 3.311176 0.000000 34 H 9.882519 2.593381 1.778220 0.000000 35 H 8.298468 3.058451 4.284242 4.731330 0.000000 36 H 10.024478 2.492504 4.744044 4.530428 1.775870 37 H 9.105335 2.474289 4.898209 4.856636 1.774414 38 H 8.657045 4.034873 2.572960 3.479163 3.481821 39 H 10.487244 4.307448 4.508511 4.617113 3.520592 40 H 13.918421 4.511661 6.141410 4.677975 6.461264 41 H 12.964923 5.797708 6.571346 6.157249 5.546255 42 H 11.839182 4.756545 3.631917 2.540546 6.742457 43 H 6.622699 5.156360 4.672055 5.293999 5.938837 44 H 11.139231 6.907507 4.774860 5.187930 7.120449 45 H 4.583610 6.828096 6.012563 7.076938 6.644805 46 H 4.597284 5.590116 4.284225 5.828441 3.961187 47 H 2.675855 8.947508 7.747315 9.089443 8.164047 48 H 2.675816 8.060170 6.518596 8.176574 6.188570 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980307 4.815870 0.000000 39 H 3.153389 4.692119 2.393195 0.000000 40 H 4.969756 6.178777 6.022901 4.948357 0.000000 41 H 4.520705 6.287294 4.733351 2.493878 4.298097 42 H 6.245901 7.042971 4.521960 5.253690 4.319455 43 H 6.830306 5.623526 6.644840 8.319561 9.356121 44 H 7.183502 8.308046 3.708123 4.556763 6.825937 45 H 7.949705 6.655036 7.500372 9.294677 11.201836 46 H 5.632019 5.100504 4.219835 5.944619 9.440897 47 H 9.706885 8.492811 8.836539 10.724854 13.291595 48 H 7.932559 7.349190 6.310236 8.009609 11.864290 41 42 43 44 45 41 H 0.000000 42 H 6.041498 0.000000 43 H 10.463957 7.607114 0.000000 44 H 5.538962 4.166622 9.360816 0.000000 45 H 11.637315 9.365226 2.295154 10.335150 0.000000 46 H 8.426311 7.828615 4.766039 7.323584 4.294959 47 H 13.175715 11.237738 4.714507 11.497677 2.454780 48 H 10.460259 10.015565 6.315951 8.905173 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833787 0.0627143 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981512402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560354141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3061 377. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000003494 -0.000002340 2 9 0.000000383 -0.000002308 -0.000000415 3 9 -0.000000376 0.000002015 0.000000464 4 8 -0.000000283 0.000001649 0.000000629 5 7 0.000000247 -0.000000935 0.000003348 6 7 -0.000000015 -0.000000483 -0.000001598 7 7 0.000000110 0.000000570 0.000004341 8 7 0.000000190 -0.000000776 0.000005663 9 7 -0.000000357 0.000001911 -0.000000586 10 6 -0.000000111 0.000000167 0.000000279 11 6 0.000000051 -0.000000378 -0.000001736 12 6 0.000000266 -0.000001289 0.000001501 13 6 -0.000000150 0.000000656 0.000000199 14 6 -0.000000279 0.000001184 -0.000003074 15 6 0.000000205 -0.000001221 -0.000001912 16 6 0.000000198 -0.000000537 -0.000000103 17 6 -0.000000344 0.000002412 0.000000701 18 6 0.000000271 -0.000001532 -0.000001893 19 6 0.000000058 -0.000000202 0.000000093 20 6 -0.000000453 0.000002934 0.000000640 21 6 0.000000456 -0.000001725 0.000004120 22 6 0.000000531 -0.000003232 -0.000002150 23 6 -0.000000310 0.000001581 0.000000417 24 6 0.000000087 -0.000000798 -0.000001592 25 6 -0.000000091 0.000000684 0.000005598 26 6 0.000000242 -0.000001796 -0.000002031 27 6 -0.000000177 0.000000898 -0.000000812 28 6 0.000000175 -0.000001147 -0.000001734 29 6 -0.000000399 0.000001626 -0.000000600 30 6 -0.000000142 0.000000609 -0.000001069 31 6 -0.000000167 0.000001396 -0.000000829 32 1 0.000000205 -0.000001393 -0.000002205 33 1 0.000000264 -0.000001495 0.000001631 34 1 0.000000501 -0.000002555 0.000001058 35 1 -0.000000443 0.000002179 -0.000002745 36 1 -0.000000369 0.000001753 -0.000003067 37 1 -0.000000218 0.000000704 -0.000004470 38 1 -0.000000267 0.000001831 0.000001919 39 1 -0.000000617 0.000003431 0.000000809 40 1 0.000000193 -0.000001191 -0.000000182 41 1 -0.000000746 0.000004271 0.000000950 42 1 0.000000566 -0.000002885 0.000003767 43 1 0.000000740 -0.000004387 -0.000002311 44 1 -0.000000137 0.000001650 0.000006618 45 1 0.000000496 -0.000003104 -0.000002654 46 1 -0.000000284 0.000001678 -0.000000448 47 1 0.000000291 -0.000001871 -0.000002179 48 1 -0.000000511 0.000002944 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001826 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 0.000000059 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -3.46D-11 DEPred=-1.71D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-7.96280474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94514 A16 1.96075 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 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2.08221 A40 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84335 -0.00000 0.00000 0.00001 0.00001 -2.84334 D6 -0.75759 0.00000 0.00000 0.00001 0.00001 -0.75758 D7 1.35556 0.00000 0.00000 0.00001 0.00001 1.35556 D8 3.03747 -0.00000 0.00000 -0.00001 -0.00001 3.03746 D9 0.00980 -0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02787 -0.00000 0.00000 -0.00001 -0.00001 -1.02789 D11 1.05853 -0.00000 0.00000 -0.00001 -0.00001 1.05852 D12 3.12161 -0.00000 0.00000 -0.00001 -0.00001 3.12160 D13 1.97352 -0.00000 0.00000 -0.00003 -0.00003 1.97349 D14 -2.22327 -0.00000 0.00000 -0.00003 -0.00003 -2.22330 D15 -0.16019 -0.00000 0.00000 -0.00003 -0.00003 -0.16021 D16 -0.01597 0.00000 0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 -0.00000 0.00000 0.00000 0.00000 3.13219 D18 -3.02906 0.00000 0.00000 0.00001 0.00001 -3.02904 D19 0.11910 0.00000 0.00000 0.00002 0.00002 0.11911 D20 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D21 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13792 D22 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D25 3.13555 0.00000 0.00000 -0.00000 -0.00000 3.13555 D26 0.01435 -0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D30 -0.92144 -0.00000 0.00000 -0.00001 -0.00001 -0.92145 D31 1.25032 -0.00000 0.00000 -0.00001 -0.00001 1.25031 D32 -2.98722 -0.00000 0.00000 -0.00001 -0.00001 -2.98723 D33 -2.99226 -0.00000 0.00000 -0.00001 -0.00001 -2.99227 D34 -0.82050 -0.00000 0.00000 -0.00001 -0.00001 -0.82051 D35 1.22514 -0.00000 0.00000 -0.00001 -0.00001 1.22513 D36 1.17460 -0.00000 0.00000 -0.00001 -0.00001 1.17458 D37 -2.93683 -0.00000 0.00000 -0.00001 -0.00001 -2.93684 D38 -0.89119 -0.00000 0.00000 -0.00001 -0.00001 -0.89120 D39 1.23004 -0.00000 0.00000 -0.00000 -0.00000 1.23003 D40 -0.85412 -0.00000 0.00000 -0.00000 -0.00000 -0.85412 D41 -2.96132 -0.00000 0.00000 -0.00000 -0.00000 -2.96133 D42 -2.99834 0.00000 0.00000 -0.00000 -0.00000 -2.99834 D43 1.20070 0.00000 0.00000 -0.00000 -0.00000 1.20069 D44 -0.90651 0.00000 0.00000 -0.00000 -0.00000 -0.90652 D45 -0.88811 -0.00000 0.00000 -0.00000 -0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 -0.00000 -0.00000 -2.97227 D47 1.20371 -0.00000 0.00000 -0.00000 -0.00000 1.20371 D48 -3.07178 -0.00000 0.00000 -0.00001 -0.00001 -3.07179 D49 0.06331 -0.00000 0.00000 -0.00002 -0.00002 0.06330 D50 1.14852 -0.00000 0.00000 -0.00001 -0.00001 1.14850 D51 -1.99958 -0.00000 0.00000 -0.00002 -0.00002 -1.99959 D52 -0.97018 -0.00000 0.00000 -0.00001 -0.00001 -0.97020 D53 2.16491 -0.00000 0.00000 -0.00002 -0.00002 2.16489 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98383 0.00000 0.00000 -0.00000 -0.00000 -0.98383 D56 -3.07148 0.00000 0.00000 0.00000 0.00000 -3.07148 D57 -1.07260 -0.00000 0.00000 0.00000 0.00000 -1.07260 D58 3.10819 -0.00000 0.00000 0.00000 0.00000 3.10819 D59 1.02054 -0.00000 0.00000 0.00000 0.00000 1.02054 D60 -3.12417 -0.00000 0.00000 0.00000 0.00000 -3.12417 D61 1.05662 -0.00000 0.00000 -0.00000 -0.00000 1.05662 D62 -1.03103 -0.00000 0.00000 0.00000 0.00000 -1.03103 D63 1.92997 -0.00000 0.00000 -0.00002 -0.00002 1.92995 D64 -1.22237 -0.00000 0.00000 -0.00002 -0.00002 -1.22239 D65 -2.17092 -0.00000 0.00000 -0.00002 -0.00002 -2.17094 D66 0.95993 -0.00000 0.00000 -0.00002 -0.00002 0.95991 D67 -0.10477 -0.00000 0.00000 -0.00002 -0.00002 -0.10479 D68 3.02607 -0.00000 0.00000 -0.00002 -0.00002 3.02605 D69 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D70 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13083 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13273 -0.00000 0.00000 0.00000 0.00000 -3.13273 D74 0.01629 -0.00000 0.00000 0.00000 0.00000 0.01629 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00673 0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92629 0.00000 0.00000 0.00003 0.00003 -2.92625 D90 0.21693 0.00000 0.00000 0.00003 0.00003 0.21696 D91 0.22996 0.00000 0.00000 0.00003 0.00003 0.22999 D92 -2.91001 0.00000 0.00000 0.00003 0.00003 -2.90998 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00000 -0.00000 0.02399 D103 0.00931 -0.00000 0.00000 -0.00000 -0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.695218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700898 2.596247 2 9 0 -3.549670 -1.000745 1.766271 3 9 0 -6.991794 -0.957061 -1.399282 4 8 0 -0.814822 0.236768 -1.265394 5 7 0 -2.119568 2.019190 0.700772 6 7 0 1.555877 -1.052535 0.249817 7 7 0 -1.849173 2.725829 -0.421474 8 7 0 -3.659160 3.572170 0.623350 9 7 0 8.633498 0.989691 -1.670670 10 6 0 -1.514222 -0.222251 -0.134408 11 6 0 -0.878660 -1.580662 0.289013 12 6 0 -1.367549 0.817606 1.004268 13 6 0 -2.998774 -0.433039 -0.467701 14 6 0 -0.819004 -2.561793 -0.886266 15 6 0 0.489605 -1.408130 0.897896 16 6 0 -3.943029 -0.806590 0.487182 17 6 0 -3.470919 -0.247083 -1.766971 18 6 0 2.659171 -0.984103 1.074749 19 6 0 -5.286094 -0.988984 0.207898 20 6 0 -4.810051 -0.419437 -2.100329 21 6 0 -3.204231 2.529788 1.300475 22 6 0 2.417776 -1.300092 2.383187 23 6 0 -5.695331 -0.787488 -1.100849 24 6 0 3.954251 -0.573956 0.498319 25 6 0 -2.799529 3.644626 -0.422028 26 6 0 5.152421 -0.726653 1.207257 27 6 0 3.990773 -0.017030 -0.785936 28 6 0 6.357904 -0.324118 0.655494 29 6 0 5.190847 0.387006 -1.349291 30 6 0 6.380027 0.235819 -0.627370 31 6 0 7.626263 0.652454 -1.204461 32 1 0 -1.530055 -1.997432 1.061946 33 1 0 -0.313451 1.081783 1.108052 34 1 0 -1.735763 0.429441 1.952768 35 1 0 -0.160517 -2.178916 -1.666708 36 1 0 -1.815210 -2.714695 -1.308032 37 1 0 -0.436369 -3.526950 -0.546325 38 1 0 -1.012984 1.183514 -1.365895 39 1 0 -2.758180 0.034125 -2.532322 40 1 0 -5.982966 -1.275838 0.984920 41 1 0 -5.163931 -0.272647 -3.113424 42 1 0 -3.613654 2.120700 2.212681 43 1 0 3.102708 -1.306897 3.218039 44 1 0 -2.867070 4.390566 -1.200684 45 1 0 5.152884 -1.174212 2.194830 46 1 0 3.064531 0.097249 -1.336295 47 1 0 7.280868 -0.447144 1.210448 48 1 0 5.210540 0.819869 -2.342991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599733 4.266360 6.292705 0.000000 5 N 5.073784 3.507205 6.083328 2.957228 0.000000 6 N 2.560109 5.326249 8.705821 3.094896 4.811211 7 N 5.960536 4.643843 6.400495 2.824448 1.353472 8 N 7.159361 4.714850 5.975903 4.773104 2.188169 9 N 9.347972 12.814211 15.748436 9.486933 11.059478 10 C 3.851020 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106910 6.372568 2.392344 3.829926 12 C 3.663076 2.940868 6.368566 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855128 14 C 3.920840 4.114531 6.398569 2.824128 5.019518 15 C 1.745011 4.151600 7.839122 3.014472 4.311980 16 C 5.234332 1.352218 3.588364 3.734407 3.369817 17 C 6.251444 3.613587 3.610516 2.746004 3.612741 18 C 2.534319 6.247255 9.963066 4.362961 5.656499 19 C 6.542720 2.333202 2.343813 4.864702 4.395329 20 C 7.400211 4.108172 2.353828 4.133954 4.586041 21 C 5.943036 3.577843 5.813126 4.189379 1.340465 22 C 1.715535 6.006714 10.147155 5.111142 5.868190 23 C 7.497853 3.587439 1.341132 4.989543 4.889719 24 C 3.981576 7.622249 11.115915 5.148982 6.607320 25 C 7.097812 5.189493 6.301240 4.032843 2.089274 26 C 4.705541 8.724335 12.422926 6.530710 7.789609 27 C 4.968967 8.021206 11.039775 4.836118 6.610050 28 C 6.079533 9.992581 13.521729 7.446637 8.795492 29 C 6.287215 9.382389 12.256662 6.008134 7.765884 30 C 6.759385 10.288708 13.447097 7.223083 8.785642 31 C 8.190408 11.681600 14.707687 8.451533 10.023926 32 H 2.775223 2.359726 6.080346 3.304500 4.075688 33 H 3.334307 3.904266 7.419156 2.568787 2.075252 34 H 3.346361 2.317428 6.386273 3.352882 2.059637 35 H 4.388038 4.965863 6.944839 2.534699 5.202590 36 H 4.787517 3.923941 5.467597 3.116685 5.151465 37 H 3.827483 4.628440 7.092634 3.850436 5.928581 38 H 5.212857 4.584347 6.350539 0.972470 2.488774 39 H 6.458632 4.491694 4.493296 2.328693 3.847233 40 H 6.949119 2.570431 2.608404 5.836232 5.085646 41 H 8.353040 5.191088 2.597650 4.752838 5.391544 42 H 5.823244 3.153854 5.825008 4.845582 2.128019 43 H 2.452409 6.815827 11.105900 6.150701 6.683687 44 H 8.043804 6.191526 6.756471 4.633567 3.130130 45 H 4.439174 8.714827 12.667201 7.041131 8.081992 46 H 4.898318 7.387772 10.111637 3.882509 5.892231 47 H 6.780116 10.858912 14.518250 8.493393 9.731946 48 H 7.108274 9.845911 12.367095 6.148676 8.027039 6 7 8 9 10 6 N 0.000000 7 N 5.130402 0.000000 8 N 6.980260 2.254774 0.000000 9 N 7.612601 10.698648 12.768758 0.000000 10 C 3.203514 2.980902 4.424092 10.334657 0.000000 11 C 2.491470 4.471304 5.864694 10.046305 1.558366 12 C 3.551484 2.430230 3.603360 10.354026 1.549000 13 C 4.652253 3.361869 4.203355 11.780537 1.536038 14 C 3.034568 5.407054 6.926105 10.128086 2.553836 15 C 1.297454 4.929527 6.487759 8.869615 2.547015 16 C 5.509518 4.205696 4.390064 12.886116 2.574282 17 C 5.475843 3.643985 4.509519 12.167818 2.548439 18 C 1.379295 6.027225 7.802865 6.864821 4.411314 19 C 6.842394 5.099840 4.860415 14.184471 3.864204 20 C 6.815353 4.634443 4.967485 13.524026 3.842684 21 C 6.049425 2.199937 1.323639 12.301684 3.533941 22 C 2.314179 6.502385 7.985306 7.766084 4.791726 23 C 7.380688 5.253368 5.111307 14.449858 4.328415 24 C 2.458250 6.739015 8.670064 5.389328 5.516179 25 C 6.440827 1.321879 1.355371 11.803470 4.085031 26 C 3.736044 7.974629 9.821649 4.831790 6.818989 27 C 2.841439 6.462281 8.566792 4.832301 5.547213 28 C 4.873872 8.821459 10.748194 3.509340 7.912312 29 C 4.224031 7.476150 9.610370 3.509752 6.841424 30 C 5.069689 8.600132 10.652738 2.595174 7.922879 31 C 6.470819 9.731178 11.799424 1.160001 9.244381 32 H 3.327966 4.961005 5.978789 10.940197 2.140744 33 H 2.964163 2.720437 4.198897 9.368974 2.164731 34 H 3.991389 3.305040 3.917085 10.998398 2.197746 35 H 2.808524 5.334669 7.110546 9.347449 2.830017 36 H 4.068648 5.512389 6.830450 11.091866 2.771329 37 H 3.274998 6.411618 7.883655 10.194444 3.500354 38 H 3.769547 1.992456 4.082282 9.653241 1.934936 39 H 5.247115 3.539385 4.825743 11.464113 2.713513 40 H 7.577888 5.922797 5.388319 15.027502 4.725740 41 H 7.554828 5.217765 5.568701 13.929971 4.711417 42 H 6.375445 3.227746 2.152861 12.897764 3.925030 43 H 3.356744 7.350515 8.732730 7.730682 5.807874 44 H 7.161966 2.101102 2.150413 12.002079 4.923943 45 H 4.091007 8.431143 10.131624 5.633759 7.126141 46 H 2.472609 5.647195 7.818140 5.649925 4.744638 47 H 5.836509 9.802478 11.669781 3.492126 8.900158 48 H 4.856451 7.560718 9.749150 3.492491 7.154459 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837529 4.492080 17 C 3.567255 3.638337 1.394849 3.628523 4.912769 18 C 3.672808 4.411984 5.890261 4.293296 2.217677 19 C 4.447711 4.387821 2.448947 4.860640 5.831851 20 C 4.744811 4.797877 2.438521 4.689573 6.168730 21 C 4.829817 2.528380 3.456443 6.032855 5.414212 22 C 3.915454 4.551346 6.182101 4.770531 2.436309 23 C 5.075545 5.073218 2.792477 5.193531 6.529442 24 C 4.941083 5.523946 7.021226 5.352806 3.585983 25 C 5.612393 3.475187 4.082785 6.531281 6.171786 26 C 6.160069 6.703428 8.326685 6.588512 4.722496 27 C 5.226074 5.710785 7.009145 5.442412 4.126576 28 C 7.353984 7.817148 9.424482 7.674127 5.972501 29 C 6.587464 6.981204 8.277655 6.710300 5.511265 30 C 7.538429 7.938870 9.403977 7.727853 6.302862 31 C 8.919136 9.262527 10.705724 9.041856 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184320 2.624639 34 H 2.746492 1.088993 2.863169 4.224694 3.072732 35 H 2.167598 4.191681 3.541386 1.090545 2.755715 36 H 2.171107 4.245502 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726280 38 H 3.224506 2.424311 2.713551 3.780873 3.754883 39 H 3.755005 3.880100 2.130443 3.634377 4.939090 40 H 5.160537 5.068033 3.424298 5.641057 6.474508 41 H 5.625924 5.705836 3.422496 5.392478 7.024421 42 H 4.988063 2.864140 3.752880 6.272103 5.569383 43 H 4.950297 5.421946 7.181671 5.813769 3.495943 44 H 6.467498 4.458297 4.880755 7.254566 7.021124 45 H 6.338523 6.921042 8.607435 6.861631 4.845918 46 H 4.583206 5.063644 6.148116 4.728095 3.726664 47 H 8.289259 8.742838 10.415730 8.629941 6.866034 48 H 7.054670 7.380746 8.513480 7.064920 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796806 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512647 4.146246 6.839434 4.231978 4.779337 22 C 6.655690 7.280753 1.367527 8.011135 8.550963 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900713 7.769912 1.475711 9.254219 9.142748 25 C 4.684824 4.171934 7.311832 5.296239 4.834822 26 C 9.124259 9.134441 2.510007 10.489525 10.501684 27 C 8.073998 7.529422 2.484058 9.380441 8.907529 28 C 10.313598 10.123242 3.780473 11.671550 11.503342 29 C 9.392816 8.694982 3.763681 10.681034 10.061430 30 C 10.435244 9.928394 4.269683 11.759941 11.305610 31 C 11.782995 11.147781 5.704832 13.092671 12.514529 32 H 2.751527 3.851422 4.310060 3.981733 4.821663 33 H 4.138269 4.472275 3.620149 5.461276 5.724228 34 H 2.923651 4.159917 4.699411 4.202541 5.157464 35 H 4.563980 3.834161 4.110208 5.585842 4.990187 36 H 3.375095 3.006843 5.356555 4.162110 3.855517 37 H 4.556880 4.632062 4.321611 5.525392 5.585755 38 H 3.997446 2.872092 4.913251 5.045399 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413922 4.632969 7.091052 4.060338 5.146428 43 H 7.572997 8.317819 2.212378 8.918185 9.575197 44 H 5.569292 4.710955 8.037661 6.064267 5.265042 45 H 9.262118 9.535482 2.740315 10.628004 10.875576 46 H 7.297115 6.558670 2.673345 8.561389 7.928415 47 H 11.252918 11.158224 4.654763 12.618527 12.536042 48 H 9.718183 8.765724 4.630847 10.952549 10.099853 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793355 8.844421 0.000000 24 C 7.843503 2.537864 9.783525 0.000000 25 C 2.091330 7.716200 5.337611 8.016047 0.000000 26 C 8.969210 3.031489 11.090752 1.400543 9.219336 27 C 7.912488 3.763497 9.721800 1.400290 7.723235 28 C 9.999760 4.411582 12.189336 2.421708 10.038454 29 C 9.060359 4.946475 10.952170 2.422041 8.678595 30 C 10.041757 5.207870 12.127885 2.794155 9.794201 31 C 11.273804 6.619062 13.399590 4.229327 10.874853 32 H 4.832751 4.221058 4.846770 5.693994 5.970474 33 H 3.238882 3.841731 6.110487 4.618065 3.884571 34 H 2.644493 4.519782 5.146229 5.958060 4.136263 35 H 6.343521 4.880736 5.735018 4.918796 6.513621 36 H 6.019824 5.791751 4.337325 6.413451 6.495756 37 H 6.910557 4.656939 5.955571 5.393422 7.551918 38 H 3.704531 5.656327 5.087187 5.589044 3.184290 39 H 4.595392 7.261742 3.369127 7.389945 4.182197 40 H 4.722683 8.516350 2.161401 9.973851 6.027000 41 H 5.583598 9.420757 2.144272 9.812070 5.308393 42 H 1.080324 6.936068 4.875491 8.214218 3.150688 43 H 7.627233 1.079887 9.814686 2.942653 8.520802 44 H 3.135597 8.553205 5.900954 8.606015 1.080414 45 H 9.184816 2.744474 11.344374 2.162216 9.659711 46 H 7.222685 4.025594 8.807575 2.146609 6.914258 47 H 10.899886 5.074692 13.184827 3.404348 11.000998 48 H 9.327756 5.884771 11.093446 3.405004 8.708075 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758128 4.829174 6.832886 6.067828 6.966347 34 H 7.024202 6.363415 8.231537 7.673547 8.518254 35 H 6.212572 4.762639 7.163987 5.943216 7.049106 36 H 7.669868 6.423350 8.738998 7.662055 8.736747 37 H 6.492403 5.654780 7.606881 6.901404 7.786415 38 H 6.948530 5.178344 7.790311 6.254775 7.490004 39 H 8.782986 6.971431 9.664031 8.044322 9.336828 40 H 11.151138 10.207645 12.381897 11.535497 12.558988 41 H 11.193816 9.449400 12.122709 10.524673 11.819559 42 H 9.271589 8.449195 10.384311 9.654666 10.558992 43 H 2.929378 4.299330 4.257792 5.300013 5.282800 44 H 9.813070 8.162654 10.524912 8.998922 10.153788 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280766 3.311165 0.000000 34 H 9.882578 2.593374 1.778220 0.000000 35 H 8.298450 3.058451 4.284255 4.731335 0.000000 36 H 10.024461 2.492504 4.744047 4.530421 1.775871 37 H 9.105306 2.474289 4.898213 4.856636 1.774414 38 H 8.657058 4.034873 2.572957 3.479161 3.481828 39 H 10.487240 4.307468 4.508504 4.617103 3.520610 40 H 13.918434 4.511657 6.141412 4.677974 6.461238 41 H 12.964914 5.797729 6.571339 6.157237 5.546260 42 H 11.839270 4.756531 3.631927 2.540549 6.742441 43 H 6.622697 5.156362 4.672043 5.294014 5.938839 44 H 11.139278 6.907505 4.774858 5.187931 7.120443 45 H 4.583610 6.828088 6.012605 7.076987 6.644783 46 H 4.597285 5.590123 4.284262 5.828474 3.961192 47 H 2.675854 8.947503 7.747372 9.089503 8.164023 48 H 2.675816 8.060174 6.518648 8.176620 6.188565 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980320 4.815875 0.000000 39 H 3.153424 4.692147 2.393190 0.000000 40 H 4.969721 6.178750 6.022912 4.948357 0.000000 41 H 4.520726 6.287315 4.733353 2.493877 4.298097 42 H 6.245867 7.042954 4.521948 5.253635 4.319434 43 H 6.830310 5.623534 6.644812 8.319556 9.356135 44 H 7.183499 8.308041 3.708114 4.556720 6.825965 45 H 7.949683 6.655002 7.500371 9.294675 11.201847 46 H 5.632025 5.100507 4.219831 5.944614 9.440901 47 H 9.706862 8.492774 8.836547 10.724851 13.291610 48 H 7.932556 7.349179 6.310246 8.009604 11.864298 41 42 43 44 45 41 H 0.000000 42 H 6.041429 0.000000 43 H 10.463958 7.607147 0.000000 44 H 5.538926 4.166622 9.360793 0.000000 45 H 11.637313 9.365305 2.295166 10.335179 0.000000 46 H 8.426304 7.828648 4.766031 7.323581 4.294959 47 H 13.175710 11.237833 4.714512 11.497723 2.454781 48 H 10.460249 10.015623 6.315944 8.905197 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833797 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8979886201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8558727502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2509 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2063 123. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003536 -0.000002227 2 9 0.000000407 -0.000002317 -0.000000297 3 9 -0.000000363 0.000002024 0.000000452 4 8 -0.000000336 0.000001646 0.000000628 5 7 0.000000096 -0.000000798 0.000003217 6 7 -0.000000145 -0.000000460 -0.000001652 7 7 -0.000000179 0.000000541 0.000004289 8 7 0.000000353 -0.000000651 0.000005764 9 7 -0.000000382 0.000001918 -0.000000559 10 6 0.000000036 0.000000175 0.000000126 11 6 0.000000042 -0.000000477 -0.000001851 12 6 0.000000322 -0.000001312 0.000001578 13 6 -0.000000088 0.000000640 0.000000443 14 6 -0.000000304 0.000001253 -0.000003024 15 6 0.000000241 -0.000001094 -0.000002008 16 6 0.000000205 -0.000000505 -0.000000202 17 6 -0.000000446 0.000002416 0.000000530 18 6 0.000000384 -0.000001496 -0.000001665 19 6 -0.000000129 -0.000000152 -0.000000074 20 6 -0.000000448 0.000002894 0.000000649 21 6 0.000000453 -0.000001786 0.000004301 22 6 0.000000494 -0.000003306 -0.000002234 23 6 -0.000000233 0.000001574 0.000000557 24 6 0.000000085 -0.000000833 -0.000001580 25 6 0.000000108 0.000000631 0.000005417 26 6 0.000000225 -0.000001760 -0.000002063 27 6 -0.000000167 0.000000840 -0.000000768 28 6 0.000000172 -0.000001024 -0.000001934 29 6 -0.000000221 0.000001626 -0.000000587 30 6 -0.000000157 0.000000564 -0.000000950 31 6 -0.000000234 0.000001388 -0.000000832 32 1 0.000000158 -0.000001455 -0.000002166 33 1 0.000000290 -0.000001467 0.000001650 34 1 0.000000457 -0.000002589 0.000001122 35 1 -0.000000443 0.000002190 -0.000002762 36 1 -0.000000386 0.000001743 -0.000003081 37 1 -0.000000196 0.000000705 -0.000004488 38 1 -0.000000254 0.000001788 0.000001925 39 1 -0.000000600 0.000003393 0.000000773 40 1 0.000000232 -0.000001157 -0.000000167 41 1 -0.000000702 0.000004247 0.000000974 42 1 0.000000569 -0.000002910 0.000003772 43 1 0.000000711 -0.000004412 -0.000002355 44 1 -0.000000173 0.000001665 0.000006642 45 1 0.000000490 -0.000003103 -0.000002627 46 1 -0.000000321 0.000001660 -0.000000494 47 1 0.000000264 -0.000001851 -0.000002168 48 1 -0.000000515 0.000002928 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000038 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 7.28D-12 DEPred=-2.70D-11 R=-2.70D-01 Trust test=-2.70D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.04435192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94514 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 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0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.151289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700914 2.596242 2 9 0 -3.549673 -1.000731 1.766274 3 9 0 -6.991796 -0.957068 -1.399279 4 8 0 -0.814826 0.236766 -1.265399 5 7 0 -2.119566 2.019192 0.700769 6 7 0 1.555874 -1.052534 0.249816 7 7 0 -1.849175 2.725828 -0.421479 8 7 0 -3.659142 3.572187 0.623364 9 7 0 8.633496 0.989702 -1.670663 10 6 0 -1.514223 -0.222251 -0.134411 11 6 0 -0.878662 -1.580664 0.289009 12 6 0 -1.367547 0.817607 1.004264 13 6 0 -2.998776 -0.433039 -0.467702 14 6 0 -0.819005 -2.561792 -0.886272 15 6 0 0.489604 -1.408132 0.897893 16 6 0 -3.943031 -0.806584 0.487184 17 6 0 -3.470920 -0.247094 -1.766974 18 6 0 2.659170 -0.984108 1.074748 19 6 0 -5.286097 -0.988979 0.207902 20 6 0 -4.810053 -0.419451 -2.100330 21 6 0 -3.204216 2.529800 1.300484 22 6 0 2.417775 -1.300107 2.383184 23 6 0 -5.695333 -0.787493 -1.100847 24 6 0 3.954249 -0.573957 0.498320 25 6 0 -2.799522 3.644634 -0.422023 26 6 0 5.152418 -0.726645 1.207262 27 6 0 3.990773 -0.017037 -0.785937 28 6 0 6.357901 -0.324107 0.655501 29 6 0 5.190846 0.387003 -1.349291 30 6 0 6.380025 0.235824 -0.627366 31 6 0 7.626260 0.652463 -1.204455 32 1 0 -1.530057 -1.997435 1.061941 33 1 0 -0.313448 1.081782 1.108045 34 1 0 -1.735759 0.429442 1.952765 35 1 0 -0.160522 -2.178911 -1.666715 36 1 0 -1.815212 -2.714697 -1.308035 37 1 0 -0.436366 -3.526948 -0.546334 38 1 0 -1.012989 1.183511 -1.365902 39 1 0 -2.758182 0.034107 -2.532327 40 1 0 -5.982968 -1.275826 0.984926 41 1 0 -5.163932 -0.272669 -3.113426 42 1 0 -3.613634 2.120715 2.212694 43 1 0 3.102707 -1.306920 3.218035 44 1 0 -2.867064 4.390575 -1.200678 45 1 0 5.152881 -1.174199 2.194837 46 1 0 3.064532 0.097236 -1.336300 47 1 0 7.280863 -0.447125 1.210458 48 1 0 5.210540 0.819861 -2.342993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447643 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599740 4.266360 6.292704 0.000000 5 N 5.073794 3.507198 6.083334 2.957229 0.000000 6 N 2.560109 5.326250 8.705820 3.094897 4.811207 7 N 5.960548 4.643834 6.400497 2.824449 1.353472 8 N 7.159368 4.714850 5.975937 4.773112 2.188169 9 N 9.347973 12.814209 15.748438 9.486935 11.059469 10 C 3.851024 2.891659 5.669537 1.406765 2.467394 11 C 2.834447 3.106917 6.372566 2.392343 3.829928 12 C 3.663085 2.940865 6.368569 2.407124 1.449637 13 C 5.014886 2.369896 4.133600 2.419628 2.855131 14 C 3.920836 4.114542 6.398567 2.824125 5.019519 15 C 1.745011 4.151604 7.839120 3.014475 4.311980 16 C 5.234334 1.352219 3.588365 3.734406 3.369815 17 C 6.251443 3.613587 3.610516 2.746003 3.612750 18 C 2.534319 6.247256 9.963066 4.362966 5.656499 19 C 6.542721 2.333202 2.343813 4.864702 4.395330 20 C 7.400209 4.108172 2.353828 4.133953 4.586050 21 C 5.943042 3.577842 5.813152 4.189385 1.340465 22 C 1.715535 6.006716 10.147154 5.111149 5.868196 23 C 7.497852 3.587439 1.341132 4.989542 4.889725 24 C 3.981576 7.622249 11.115915 5.148986 6.607317 25 C 7.097822 5.189488 6.301258 4.032849 2.089274 26 C 4.705541 8.724334 12.422926 6.530713 7.789602 27 C 4.968968 8.021207 11.039777 4.836123 6.610050 28 C 6.079533 9.992579 13.521729 7.446640 8.795484 29 C 6.287215 9.382389 12.256664 6.008137 7.765881 30 C 6.759386 10.288706 13.447098 7.223086 8.785635 31 C 8.190409 11.681599 14.707689 8.451535 10.023919 32 H 2.775222 2.359736 6.080342 3.304500 4.075691 33 H 3.334320 3.904264 7.419159 2.568788 2.075252 34 H 3.346368 2.317424 6.386277 3.352882 2.059637 35 H 4.388038 4.965870 6.944834 2.534692 5.202586 36 H 4.787513 3.923954 5.467596 3.116684 5.151468 37 H 3.827476 4.628456 7.092634 3.850432 5.928582 38 H 5.212867 4.584344 6.350538 0.972470 2.488775 39 H 6.458631 4.491694 4.493296 2.328692 3.847246 40 H 6.949119 2.570430 2.608405 5.836231 5.085643 41 H 8.353037 5.191087 2.597650 4.752836 5.391556 42 H 5.823248 3.153856 5.825039 4.845588 2.128019 43 H 2.452409 6.815828 11.105899 6.150709 6.683696 44 H 8.043815 6.191522 6.756489 4.633573 3.130130 45 H 4.439174 8.714826 12.667201 7.041135 8.081984 46 H 4.898319 7.387774 10.111639 3.882514 5.892235 47 H 6.780116 10.858910 14.518250 8.493395 9.731936 48 H 7.108275 9.845911 12.367097 6.148679 8.027038 6 7 8 9 10 6 N 0.000000 7 N 5.130401 0.000000 8 N 6.980256 2.254773 0.000000 9 N 7.612601 10.698644 12.768740 0.000000 10 C 3.203514 2.980901 4.424100 10.334655 0.000000 11 C 2.491471 4.471304 5.864702 10.046305 1.558366 12 C 3.551480 2.430230 3.603361 10.354019 1.549000 13 C 4.652252 3.361869 4.203373 11.780537 1.536038 14 C 3.034569 5.407052 6.926116 10.128087 2.553835 15 C 1.297454 4.929529 6.487761 8.869615 2.547015 16 C 5.509518 4.205691 4.390077 12.886115 2.574282 17 C 5.475841 3.643992 4.509551 12.167819 2.548439 18 C 1.379296 6.027230 7.802861 6.864821 4.411315 19 C 6.842395 5.099837 4.860434 14.184471 3.864205 20 C 6.815351 4.634449 4.967523 13.524028 3.842684 21 C 6.049420 2.199936 1.323639 12.301668 3.533948 22 C 2.314179 6.502396 7.985308 7.766085 4.791729 23 C 7.380687 5.253369 5.111339 14.449859 4.328415 24 C 2.458250 6.739017 8.670056 5.389329 5.516180 25 C 6.440825 1.321879 1.355371 11.803460 4.085036 26 C 3.736045 7.974627 9.821634 4.831790 6.818989 27 C 2.841438 6.462285 8.566788 4.832301 5.547214 28 C 4.873873 8.821456 10.748176 3.509339 7.912311 29 C 4.224030 7.476152 9.610362 3.509752 6.841424 30 C 5.069689 8.600130 10.652724 2.595174 7.922878 31 C 6.470819 9.731175 11.799407 1.160001 9.244379 32 H 3.327966 4.961006 5.978799 10.940197 2.140744 33 H 2.964157 2.720439 4.198893 9.368965 2.164731 34 H 3.991383 3.305039 3.917085 10.998389 2.197746 35 H 2.808529 5.334663 7.110551 9.347453 2.830014 36 H 4.068650 5.512390 6.830468 11.091869 2.771330 37 H 3.274996 6.411616 7.883666 10.194441 3.500353 38 H 3.769549 1.992456 4.082288 9.653243 1.934936 39 H 5.247112 3.539397 4.825777 11.464116 2.713513 40 H 7.577889 5.922791 5.388332 15.027501 4.725740 41 H 7.554825 5.217775 5.568744 13.929974 4.711417 42 H 6.375438 3.227746 2.152861 12.897745 3.925038 43 H 3.356744 7.350528 8.732733 7.730683 5.807878 44 H 7.161966 2.101102 2.150413 12.002070 4.923949 45 H 4.091010 8.431139 10.131607 5.633758 7.126141 46 H 2.472606 5.647204 7.818143 5.649925 4.744640 47 H 5.836510 9.802472 11.669759 3.492126 8.900157 48 H 4.856450 7.560721 9.749146 3.492492 7.154458 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910928 3.075417 0.000000 15 C 1.507534 2.900730 3.870975 2.495322 0.000000 16 C 3.166832 3.088443 1.393900 3.837534 4.492080 17 C 3.567250 3.638341 1.394849 3.628514 4.912766 18 C 3.672808 4.411983 5.890262 4.293296 2.217677 19 C 4.447712 4.387821 2.448947 4.860644 5.831851 20 C 4.744806 4.797882 2.438521 4.689565 6.168727 21 C 4.829823 2.528380 3.456458 6.032864 5.414212 22 C 3.915454 4.551351 6.182102 4.770528 2.436309 23 C 5.075543 5.073221 2.792477 5.193530 6.529441 24 C 4.941083 5.523943 7.021226 5.352807 3.585983 25 C 5.612397 3.475188 4.082794 6.531286 6.171789 26 C 6.160070 6.703422 8.326685 6.588516 4.722497 27 C 5.226073 5.710783 7.009146 5.442409 4.126575 28 C 7.353985 7.817140 9.424482 7.674130 5.972501 29 C 6.587463 6.981201 8.277656 6.710298 5.511264 30 C 7.538429 7.938864 9.403977 7.727854 6.302862 31 C 8.919136 9.262520 10.705724 9.041857 7.719960 32 H 1.093361 2.820318 2.635199 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184319 2.624639 34 H 2.746493 1.088993 2.863170 4.224695 3.072730 35 H 2.167598 4.191678 3.541382 1.090545 2.755718 36 H 2.171107 4.245504 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726277 38 H 3.224506 2.424312 2.713550 3.780869 3.754886 39 H 3.754998 3.880105 2.130443 3.634363 4.939086 40 H 5.160539 5.068032 3.424298 5.641064 6.474509 41 H 5.625918 5.705841 3.422496 5.392466 7.024416 42 H 4.988070 2.864141 3.752896 6.272114 5.569383 43 H 4.950296 5.421953 7.181673 5.813766 3.495943 44 H 6.467503 4.458299 4.880764 7.254571 7.021127 45 H 6.338526 6.921035 8.607435 6.861638 4.845920 46 H 4.583204 5.063645 6.148119 4.728088 3.726662 47 H 8.289260 8.742829 10.415729 8.629946 6.866035 48 H 7.054668 7.380743 8.513481 7.064916 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796806 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512658 4.146272 6.839430 4.231993 4.779366 22 C 6.655691 7.280754 1.367527 8.011135 8.550962 23 C 2.364904 2.384065 8.635368 1.385964 1.384970 24 C 7.900713 7.769912 1.475711 9.254219 9.142748 25 C 4.684828 4.171956 7.311833 5.296246 4.834846 26 C 9.124258 9.134441 2.510007 10.489525 10.501684 27 C 8.073999 7.529424 2.484058 9.380442 8.907531 28 C 10.313598 10.123242 3.780473 11.671550 11.503342 29 C 9.392816 8.694984 3.763681 10.681035 10.061432 30 C 10.435244 9.928396 4.269683 11.759941 11.305612 31 C 11.782994 11.147782 5.704832 13.092671 12.514530 32 H 2.751529 3.851415 4.310060 3.981733 4.821656 33 H 4.138268 4.472278 3.620148 5.461276 5.724232 34 H 2.923651 4.159920 4.699408 4.202542 5.157468 35 H 4.563982 3.834150 4.110212 5.585843 4.990176 36 H 3.375103 3.006835 5.356556 4.162116 3.855510 37 H 4.556889 4.632054 4.321606 5.525400 5.585748 38 H 3.997443 2.872093 4.913257 5.045396 4.186475 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413937 4.632995 7.091045 4.060360 5.146459 43 H 7.572998 8.317820 2.212377 8.918185 9.575196 44 H 5.569295 4.710977 8.037664 6.064274 5.265067 45 H 9.262118 9.535482 2.740315 10.628004 10.875576 46 H 7.297117 6.558672 2.673346 8.561391 7.928417 47 H 11.252917 11.158224 4.654763 12.618526 12.536042 48 H 9.718183 8.765726 4.630847 10.952550 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888194 0.000000 23 C 4.793380 8.844420 0.000000 24 C 7.843494 2.537865 9.783525 0.000000 25 C 2.091331 7.716206 5.337628 8.016045 0.000000 26 C 8.969195 3.031489 11.090752 1.400543 9.219328 27 C 7.912484 3.763498 9.721801 1.400290 7.723236 28 C 9.999743 4.411582 12.189336 2.421708 10.038444 29 C 9.060351 4.946477 10.952172 2.422041 8.678593 30 C 10.041743 5.207871 12.127886 2.794155 9.794194 31 C 11.273789 6.619063 13.399591 4.229328 10.874843 32 H 4.832760 4.221057 4.846766 5.693994 5.970480 33 H 3.238877 3.841739 6.110489 4.618060 3.884570 34 H 2.644492 4.519784 5.146232 5.958055 4.136263 35 H 6.343525 4.880737 5.735013 4.918801 6.513621 36 H 6.019838 5.791748 4.337324 6.413453 6.495766 37 H 6.910566 4.656931 5.955572 5.393418 7.551923 38 H 3.704536 5.656337 5.087185 5.589050 3.184295 39 H 4.595418 7.261742 3.369127 7.389945 4.182224 40 H 4.722693 8.516349 2.161401 9.973851 6.027003 41 H 5.583630 9.420755 2.144272 9.812070 5.308423 42 H 1.080324 6.936064 4.875520 8.214207 3.150689 43 H 7.627235 1.079887 9.814686 2.942654 8.520812 44 H 3.135597 8.553213 5.900971 8.606015 1.080414 45 H 9.184800 2.744473 11.344374 2.162216 9.659701 46 H 7.222687 4.025596 8.807577 2.146609 6.914265 47 H 10.899866 5.074691 13.184827 3.404348 11.000985 48 H 9.327751 5.884772 11.093448 3.405004 8.708075 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399914 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149487 8.073728 7.527956 8.391103 33 H 5.758120 4.829171 6.832878 6.067823 6.966339 34 H 7.024194 6.363411 8.231528 7.673541 8.518246 35 H 6.212581 4.762638 7.163995 5.943217 7.049110 36 H 7.669873 6.423350 8.739003 7.662056 8.736750 37 H 6.492403 5.654771 7.606881 6.901396 7.786411 38 H 6.948533 5.178350 7.790314 6.254780 7.490007 39 H 8.782987 6.971433 9.664032 8.044325 9.336830 40 H 11.151137 10.207645 12.381895 11.535498 12.558988 41 H 11.193816 9.449401 12.122710 10.524675 11.819560 42 H 9.271571 8.449188 10.384291 9.654655 10.558976 43 H 2.929376 4.299332 4.257792 5.300016 5.282801 44 H 9.813063 8.162658 10.524904 8.998922 10.153782 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280757 3.311169 0.000000 34 H 9.882569 2.593378 1.778220 0.000000 35 H 8.298454 3.058451 4.284251 4.731333 0.000000 36 H 10.024465 2.492502 4.744048 4.530424 1.775870 37 H 9.105302 2.474291 4.898211 4.856638 1.774414 38 H 8.657061 4.034873 2.572960 3.479162 3.481821 39 H 10.487242 4.307460 4.508509 4.617108 3.520592 40 H 13.918433 4.511659 6.141411 4.677973 6.461241 41 H 12.964916 5.797720 6.571343 6.157241 5.546246 42 H 11.839252 4.756541 3.631922 2.540548 6.742446 43 H 6.622698 5.156361 4.672053 5.294017 5.938840 44 H 11.139270 6.907511 4.774858 5.187931 7.120443 45 H 4.583610 6.828091 6.012597 7.076978 6.644794 46 H 4.597284 5.590121 4.284263 5.828473 3.961186 47 H 2.675855 8.947504 7.747362 9.089492 8.164033 48 H 2.675816 8.060172 6.518644 8.176615 6.188562 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815871 0.000000 39 H 3.153411 4.692132 2.393194 0.000000 40 H 4.969730 6.178763 6.022909 4.948357 0.000000 41 H 4.520714 6.287303 4.733353 2.493877 4.298097 42 H 6.245884 7.042965 4.521953 5.253661 4.319450 43 H 6.830306 5.623525 6.644824 8.319558 9.356134 44 H 7.183509 8.308046 3.708119 4.556749 6.825967 45 H 7.949690 6.655007 7.500374 9.294675 11.201846 46 H 5.632022 5.100494 4.219840 5.944616 9.440903 47 H 9.706868 8.492776 8.836549 10.724852 13.291608 48 H 7.932555 7.349168 6.310251 8.009606 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041463 0.000000 43 H 10.463958 7.607144 0.000000 44 H 5.538958 4.166622 9.360804 0.000000 45 H 11.637313 9.365285 2.295161 10.335170 0.000000 46 H 8.426306 7.828648 4.766035 7.323591 4.294959 47 H 13.175710 11.237809 4.714510 11.497711 2.454780 48 H 10.460252 10.015615 6.315948 8.905199 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833789 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972247017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551088854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3087 1661. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000003434 -0.000002374 2 9 0.000000390 -0.000002267 -0.000000450 3 9 -0.000000325 0.000002039 0.000000506 4 8 -0.000000246 0.000001744 0.000000644 5 7 0.000000322 -0.000001017 0.000003302 6 7 0.000000148 -0.000000444 -0.000001573 7 7 0.000000234 0.000000676 0.000004090 8 7 0.000000175 -0.000000969 0.000005619 9 7 -0.000000438 0.000001917 -0.000000559 10 6 -0.000000066 0.000000155 0.000000221 11 6 0.000000058 -0.000000330 -0.000001716 12 6 0.000000249 -0.000001360 0.000001483 13 6 -0.000000136 0.000000724 0.000000038 14 6 -0.000000256 0.000001102 -0.000003166 15 6 0.000000185 -0.000001357 -0.000001792 16 6 0.000000007 -0.000000627 0.000000139 17 6 -0.000000364 0.000002459 0.000000688 18 6 0.000000095 -0.000001557 -0.000001957 19 6 0.000000145 -0.000000175 0.000000120 20 6 -0.000000549 0.000002899 0.000000725 21 6 0.000000275 -0.000001508 0.000004215 22 6 0.000000579 -0.000003218 -0.000002139 23 6 -0.000000302 0.000001598 0.000000253 24 6 0.000000151 -0.000000789 -0.000001550 25 6 -0.000000104 0.000000599 0.000005821 26 6 0.000000270 -0.000001810 -0.000002074 27 6 -0.000000195 0.000000960 -0.000000856 28 6 0.000000103 -0.000001188 -0.000001586 29 6 -0.000000475 0.000001603 -0.000000611 30 6 -0.000000219 0.000000619 -0.000001087 31 6 0.000000050 0.000001427 -0.000000899 32 1 0.000000238 -0.000001370 -0.000002188 33 1 0.000000298 -0.000001511 0.000001613 34 1 0.000000478 -0.000002584 0.000001069 35 1 -0.000000447 0.000002176 -0.000002712 36 1 -0.000000370 0.000001763 -0.000003064 37 1 -0.000000238 0.000000699 -0.000004458 38 1 -0.000000270 0.000001838 0.000001927 39 1 -0.000000589 0.000003431 0.000000828 40 1 0.000000184 -0.000001200 -0.000000195 41 1 -0.000000745 0.000004274 0.000000955 42 1 0.000000573 -0.000002862 0.000003780 43 1 0.000000736 -0.000004382 -0.000002326 44 1 -0.000000122 0.000001621 0.000006615 45 1 0.000000489 -0.000003113 -0.000002658 46 1 -0.000000276 0.000001662 -0.000000439 47 1 0.000000318 -0.000001867 -0.000002192 48 1 -0.000000496 0.000002955 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006615 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000070 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.46D-11 DEPred=-6.15D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-9.36498832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26769 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91082 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 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0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 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-0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.437932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700858 2.596260 2 9 0 -3.549671 -1.000777 1.766263 3 9 0 -6.991786 -0.957068 -1.399298 4 8 0 -0.814818 0.236782 -1.265379 5 7 0 -2.119586 2.019191 0.700780 6 7 0 1.555882 -1.052530 0.249821 7 7 0 -1.849179 2.725838 -0.421458 8 7 0 -3.659199 3.572149 0.623333 9 7 0 8.633512 0.989644 -1.670692 10 6 0 -1.514222 -0.222244 -0.134399 11 6 0 -0.878655 -1.580653 0.289023 12 6 0 -1.367563 0.817611 1.004282 13 6 0 -2.998772 -0.433038 -0.467700 14 6 0 -0.818996 -2.561784 -0.886256 15 6 0 0.489610 -1.408114 0.897905 16 6 0 -3.943027 -0.806608 0.487176 17 6 0 -3.470914 -0.247065 -1.766969 18 6 0 2.659176 -0.984088 1.074752 19 6 0 -5.286090 -0.989005 0.207886 20 6 0 -4.810045 -0.419422 -2.100332 21 6 0 -3.204268 2.529772 1.300464 22 6 0 2.417780 -1.300056 2.383195 23 6 0 -5.695325 -0.787492 -1.100860 24 6 0 3.954257 -0.573952 0.498318 25 6 0 -2.799548 3.644621 -0.422027 26 6 0 5.152430 -0.726668 1.207248 27 6 0 3.990779 -0.017020 -0.785935 28 6 0 6.357914 -0.324146 0.655480 29 6 0 5.190854 0.387004 -1.349295 30 6 0 6.380037 0.235797 -0.627382 31 6 0 7.626275 0.652418 -1.204478 32 1 0 -1.530047 -1.997425 1.061956 33 1 0 -0.313467 1.081793 1.108074 34 1 0 -1.735783 0.429441 1.952777 35 1 0 -0.160510 -2.178906 -1.666698 36 1 0 -1.815202 -2.714689 -1.308022 37 1 0 -0.436358 -3.526939 -0.546315 38 1 0 -1.012979 1.183529 -1.365876 39 1 0 -2.758176 0.034156 -2.532314 40 1 0 -5.982963 -1.275874 0.984902 41 1 0 -5.163923 -0.272618 -3.113426 42 1 0 -3.613703 2.120676 2.212661 43 1 0 3.102712 -1.306850 3.218048 44 1 0 -2.867084 4.390563 -1.200682 45 1 0 5.152893 -1.174235 2.194817 46 1 0 3.064535 0.097273 -1.336288 47 1 0 7.280880 -0.447187 1.210427 48 1 0 5.210548 0.819871 -2.342993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447635 0.000000 3 F 8.755592 4.676628 0.000000 4 O 4.599720 4.266359 6.292706 0.000000 5 N 5.073769 3.507221 6.083320 2.957226 0.000000 6 N 2.560109 5.326251 8.705822 3.094895 4.811227 7 N 5.960515 4.643862 6.400498 2.824447 1.353473 8 N 7.159350 4.714863 5.975867 4.773092 2.188169 9 N 9.347972 12.814225 15.748438 9.486939 11.059520 10 C 3.851011 2.891657 5.669537 1.406764 2.467392 11 C 2.834447 3.106899 6.372571 2.392344 3.829926 12 C 3.663062 2.940875 6.368561 2.407124 1.449637 13 C 5.014882 2.369897 4.133600 2.419629 2.855125 14 C 3.920847 4.114510 6.398568 2.824132 5.019518 15 C 1.745011 4.151597 7.839125 3.014467 4.311982 16 C 5.234332 1.352218 3.588364 3.734408 3.369822 17 C 6.251445 3.613587 3.610516 2.746006 3.612726 18 C 2.534318 6.247259 9.963069 4.362954 5.656511 19 C 6.542722 2.333202 2.343813 4.864703 4.395331 20 C 7.400215 4.108172 2.353828 4.133956 4.586026 21 C 5.943028 3.577855 5.813094 4.189370 1.340465 22 C 1.715536 6.006717 10.147159 5.111130 5.868187 23 C 7.497857 3.587439 1.341132 4.989544 4.889712 24 C 3.981576 7.622257 11.115916 5.148980 6.607342 25 C 7.097795 5.189510 6.301227 4.032836 2.089274 26 C 4.705541 8.724344 12.422928 6.530709 7.789639 27 C 4.968966 8.021214 11.039776 4.836119 6.610071 28 C 6.079533 9.992593 13.521731 7.446638 8.795527 29 C 6.287214 9.382399 12.256662 6.008137 7.765912 30 C 6.759385 10.288719 13.447098 7.223086 8.785676 31 C 8.190408 11.681614 14.707689 8.451539 10.023966 32 H 2.775225 2.359711 6.080354 3.304500 4.075685 33 H 3.334285 3.904270 7.419152 2.568788 2.075252 34 H 3.346354 2.317433 6.386265 3.352882 2.059637 35 H 4.388043 4.965846 6.944835 2.534704 5.202591 36 H 4.787524 3.923915 5.467595 3.116691 5.151461 37 H 3.827497 4.628416 7.092634 3.850439 5.928581 38 H 5.212837 4.584353 6.350544 0.972470 2.488771 39 H 6.458633 4.491694 4.493296 2.328695 3.847214 40 H 6.949122 2.570431 2.608404 5.836233 5.085652 41 H 8.353045 5.191088 2.597650 4.752840 5.391525 42 H 5.823243 3.153860 5.824963 4.845572 2.128019 43 H 2.452410 6.815831 11.105905 6.150687 6.683680 44 H 8.043785 6.191545 6.756461 4.633560 3.130130 45 H 4.439174 8.714835 12.667204 7.041128 8.082021 46 H 4.898316 7.387777 10.111637 3.882508 5.892243 47 H 6.780116 10.858925 14.518253 8.493395 9.731985 48 H 7.108273 9.845921 12.367094 6.148681 8.027066 6 7 8 9 10 6 N 0.000000 7 N 5.130411 0.000000 8 N 6.980275 2.254774 0.000000 9 N 7.612601 10.698680 12.768814 0.000000 10 C 3.203520 2.980904 4.424082 10.334669 0.000000 11 C 2.491470 4.471304 5.864688 10.046305 1.558366 12 C 3.551503 2.430229 3.603359 10.354061 1.549000 13 C 4.652256 3.361874 4.203337 11.780545 1.536038 14 C 3.034562 5.407056 6.926092 10.128074 2.553836 15 C 1.297455 4.929524 6.487760 8.869615 2.547014 16 C 5.509520 4.205709 4.390058 12.886126 2.574282 17 C 5.475846 3.643978 4.509478 12.167820 2.548439 18 C 1.379295 6.027227 7.802880 6.864821 4.411316 19 C 6.842396 5.099852 4.860401 14.184479 3.864204 20 C 6.815356 4.634437 4.967438 13.524026 3.842684 21 C 6.049443 2.199937 1.323639 12.301739 3.533932 22 C 2.314179 6.502372 7.985310 7.766083 4.791722 23 C 7.380690 5.253371 5.111274 14.449861 4.328415 24 C 2.458250 6.739026 8.670093 5.389328 5.516185 25 C 6.440837 1.321879 1.355371 11.803513 4.085026 26 C 3.736042 7.974647 9.821690 4.831791 6.818996 27 C 2.841442 6.462292 8.566816 4.832301 5.547220 28 C 4.873871 8.821484 10.748242 3.509340 7.912321 29 C 4.224033 7.476168 9.610404 3.509752 6.841433 30 C 5.069689 8.600157 10.652783 2.595174 7.922888 31 C 6.470819 9.731208 11.799476 1.160001 9.244392 32 H 3.327965 4.961005 5.978782 10.940196 2.140743 33 H 2.964187 2.720434 4.198901 9.369017 2.164732 34 H 3.991411 3.305040 3.917086 10.998438 2.197746 35 H 2.808517 5.334673 7.110534 9.347435 2.830018 36 H 4.068642 5.512393 6.830431 11.091854 2.771328 37 H 3.274989 6.411620 7.883644 10.194425 3.500354 38 H 3.769547 1.992454 4.082271 9.653253 1.934936 39 H 5.247119 3.539369 4.825696 11.464113 2.713514 40 H 7.577890 5.922813 5.388315 15.027511 4.725740 41 H 7.554831 5.217754 5.568644 13.929968 4.711418 42 H 6.375467 3.227747 2.152860 12.897827 3.925020 43 H 3.356744 7.350496 8.732732 7.730680 5.807869 44 H 7.161972 2.101102 2.150413 12.002119 4.923940 45 H 4.091003 8.431160 10.131667 5.633759 7.126146 46 H 2.472615 5.647198 7.818150 5.649925 4.744644 47 H 5.836507 9.802505 11.669836 3.492126 8.900168 48 H 4.856454 7.560737 9.749181 3.492491 7.154468 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526766 2.528180 0.000000 14 C 1.532142 3.910930 3.075415 0.000000 15 C 1.507534 2.900735 3.870977 2.495323 0.000000 16 C 3.166825 3.088446 1.393901 3.837516 4.492080 17 C 3.567262 3.638330 1.394848 3.628533 4.912773 18 C 3.672807 4.411997 5.890263 4.293292 2.217677 19 C 4.447709 4.387820 2.448947 4.860629 5.831852 20 C 4.744818 4.797870 2.438521 4.689581 6.168735 21 C 4.829812 2.528379 3.456425 6.032844 5.414216 22 C 3.915454 4.551345 6.182100 4.770533 2.436309 23 C 5.075548 5.073214 2.792477 5.193530 6.529445 24 C 4.941083 5.523968 7.021230 5.352800 3.585983 25 C 5.612389 3.475187 4.082778 6.531276 6.171784 26 C 6.160066 6.703454 8.326690 6.588500 4.722494 27 C 5.226076 5.710807 7.009149 5.442409 4.126577 28 C 7.353981 7.817178 9.424488 7.674113 5.972499 29 C 6.587466 6.981231 8.277660 6.710295 5.511266 30 C 7.538428 7.938900 9.403983 7.727842 6.302862 31 C 8.919136 9.262560 10.705731 9.041845 7.719960 32 H 1.093360 2.820311 2.635206 2.149332 2.110265 33 H 2.842341 1.091642 3.462461 4.184324 2.624642 34 H 2.746493 1.088993 2.863166 4.224694 3.072742 35 H 2.167598 4.191685 3.541381 1.090545 2.755715 36 H 2.171107 4.245500 2.704239 1.092562 3.447522 37 H 2.163665 4.706019 4.018006 1.092473 2.726281 38 H 3.224505 2.424308 2.713555 3.780877 3.754875 39 H 3.755016 3.880092 2.130443 3.634396 4.939095 40 H 5.160533 5.068034 3.424299 5.641042 6.474509 41 H 5.625934 5.705827 3.422496 5.392491 7.024426 42 H 4.988056 2.864141 3.752856 6.272089 5.569391 43 H 4.950297 5.421942 7.181670 5.813773 3.495943 44 H 6.467495 4.458297 4.880750 7.254561 7.021119 45 H 6.338517 6.921067 8.607439 6.861615 4.845914 46 H 4.583211 5.063659 6.148119 4.728099 3.726667 47 H 8.289255 8.742870 10.415736 8.629924 6.866032 48 H 7.054673 7.380772 8.513485 7.064918 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383868 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512639 4.146211 6.839454 4.231962 4.779297 22 C 6.655693 7.280753 1.367527 8.011139 8.550965 23 C 2.364904 2.384065 8.635371 1.385964 1.384969 24 C 7.900718 7.769913 1.475711 9.254223 9.142749 25 C 4.684830 4.171909 7.311837 5.296241 4.834796 26 C 9.124265 9.134442 2.510006 10.489530 10.501685 27 C 8.074004 7.529423 2.484058 9.380445 8.907529 28 C 10.313606 10.123244 3.780473 11.671556 11.503343 29 C 9.392823 8.694983 3.763681 10.681039 10.061430 30 C 10.435252 9.928396 4.269682 11.759946 11.305611 31 C 11.783004 11.147783 5.704832 13.092678 12.514529 32 H 2.751525 3.851433 4.310059 3.981734 4.821675 33 H 4.138269 4.472271 3.620164 5.461275 5.724223 34 H 2.923650 4.159910 4.699432 4.202537 5.157456 35 H 4.563969 3.834167 4.110203 5.585831 4.990190 36 H 3.375078 3.006855 5.356552 4.162095 3.855528 37 H 4.556866 4.632073 4.321607 5.525381 5.585765 38 H 3.997452 2.872093 4.913243 5.045405 4.186477 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151577 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413904 4.632930 7.091079 4.060310 5.146381 43 H 7.573000 8.317817 2.212377 8.918189 9.575198 44 H 5.569300 4.710933 8.037663 6.064273 5.265019 45 H 9.262124 9.535483 2.740314 10.628009 10.875577 46 H 7.297119 6.558670 2.673345 8.561391 7.928414 47 H 11.252927 11.158226 4.654763 12.618534 12.536043 48 H 9.718190 8.765725 4.630847 10.952553 10.099852 21 22 23 24 25 21 C 0.000000 22 C 6.888201 0.000000 23 C 4.793324 8.844424 0.000000 24 C 7.843534 2.537864 9.783527 0.000000 25 C 2.091330 7.716192 5.337599 8.016064 0.000000 26 C 8.969252 3.031491 11.090755 1.400543 9.219363 27 C 7.912516 3.763495 9.721801 1.400290 7.723250 28 C 9.999809 4.411582 12.189339 2.421708 10.038488 29 C 9.060395 4.946473 10.952171 2.422041 8.678619 30 C 10.041803 5.207869 12.127888 2.794155 9.794234 31 C 11.273856 6.619061 13.399593 4.229327 10.874892 32 H 4.832744 4.221059 4.846777 5.693994 5.970471 33 H 3.238886 3.841725 6.110483 4.618092 3.884571 34 H 2.644494 4.519791 5.146221 5.958088 4.136263 35 H 6.343513 4.880737 5.735014 4.918789 6.513616 36 H 6.019806 5.791753 4.337322 6.413445 6.495748 37 H 6.910547 4.656946 5.955571 5.393412 7.551913 38 H 3.704522 5.656309 5.087192 5.589042 3.184282 39 H 4.595354 7.261740 3.369126 7.389945 4.182162 40 H 4.722675 8.516355 2.161401 9.973856 6.027010 41 H 5.583553 9.420759 2.144272 9.812070 5.308357 42 H 1.080324 6.936085 4.875449 8.214257 3.150688 43 H 7.627239 1.079887 9.814690 2.942652 8.520791 44 H 3.135596 8.553193 5.900946 8.606027 1.080414 45 H 9.184860 2.744478 11.344377 2.162215 9.659739 46 H 7.222700 4.025591 8.807575 2.146609 6.914262 47 H 10.899941 5.074694 13.184831 3.404349 11.001038 48 H 9.327789 5.884768 11.093447 3.405004 8.708097 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426291 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803781 6.149490 8.073724 7.527958 8.391101 33 H 5.758159 4.829203 6.832923 6.067862 6.966385 34 H 7.024235 6.363441 8.231574 7.673577 8.518289 35 H 6.212559 4.762635 7.163972 5.943209 7.049094 36 H 7.669856 6.423348 8.738985 7.662051 8.736737 37 H 6.492384 5.654776 7.606861 6.901395 7.786399 38 H 6.948531 5.178344 7.790316 6.254780 7.490010 39 H 8.782986 6.971431 9.664031 8.044322 9.336828 40 H 11.151145 10.207649 12.381904 11.535503 12.558996 41 H 11.193816 9.449398 12.122708 10.524670 11.819557 42 H 9.271640 8.449229 10.384369 9.654707 10.559046 43 H 2.929381 4.299325 4.257793 5.300009 5.282798 44 H 9.813092 8.162664 10.524942 8.998941 10.153816 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280807 3.311160 0.000000 34 H 9.882616 2.593370 1.778221 0.000000 35 H 8.298437 3.058451 4.284264 4.731338 0.000000 36 H 10.024450 2.492505 4.744049 4.530416 1.775871 37 H 9.105287 2.474289 4.898216 4.856636 1.774414 38 H 8.657068 4.034872 2.572955 3.479159 3.481833 39 H 10.487240 4.307482 4.508499 4.617096 3.520625 40 H 13.918443 4.511655 6.141412 4.677972 6.461224 41 H 12.964912 5.797743 6.571333 6.157227 5.546269 42 H 11.839329 4.756521 3.631934 2.540550 6.742430 43 H 6.622695 5.156363 4.672032 5.294020 5.938842 44 H 11.139313 6.907502 4.774858 5.187931 7.120437 45 H 4.583611 6.828082 6.012634 7.077020 6.644766 46 H 4.597285 5.590127 4.284284 5.828494 3.961196 47 H 2.675854 8.947499 7.747411 9.089542 8.164006 48 H 2.675816 8.060177 6.518681 8.176649 6.188562 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815878 0.000000 39 H 3.153449 4.692167 2.393187 0.000000 40 H 4.969701 6.178734 6.022919 4.948357 0.000000 41 H 4.520744 6.287331 4.733353 2.493877 4.298097 42 H 6.245844 7.042941 4.521939 5.253596 4.319413 43 H 6.830314 5.623543 6.644791 8.319553 9.356142 44 H 7.183493 8.308036 3.708107 4.556685 6.825978 45 H 7.949668 6.654979 7.500370 9.294675 11.201853 46 H 5.632029 5.100512 4.219828 5.944613 9.440904 47 H 9.706846 8.492749 8.836553 10.724852 13.291619 48 H 7.932555 7.349174 6.310252 8.009603 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041377 0.000000 43 H 10.463959 7.607165 0.000000 44 H 5.538891 4.166621 9.360776 0.000000 45 H 11.637313 9.365359 2.295175 10.335202 0.000000 46 H 8.426302 7.828669 4.766025 7.323580 4.294959 47 H 13.175709 11.237897 4.714515 11.497758 2.454782 48 H 10.460246 10.015661 6.315939 8.905214 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833808 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981324920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560165780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1461 489. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000003577 -0.000002161 2 9 0.000000408 -0.000002325 -0.000000215 3 9 -0.000000384 0.000002016 0.000000428 4 8 -0.000000383 0.000001531 0.000000620 5 7 0.000000058 -0.000000745 0.000003277 6 7 -0.000000218 -0.000000500 -0.000001711 7 7 -0.000000365 0.000000512 0.000004351 8 7 0.000000437 -0.000000518 0.000005807 9 7 -0.000000330 0.000001926 -0.000000569 10 6 0.000000098 0.000000192 0.000000086 11 6 0.000000004 -0.000000539 -0.000001926 12 6 0.000000361 -0.000001314 0.000001635 13 6 -0.000000060 0.000000598 0.000000608 14 6 -0.000000311 0.000001318 -0.000002962 15 6 0.000000205 -0.000000969 -0.000002102 16 6 0.000000270 -0.000000460 -0.000000370 17 6 -0.000000493 0.000002382 0.000000451 18 6 0.000000503 -0.000001444 -0.000001521 19 6 -0.000000245 -0.000000142 -0.000000171 20 6 -0.000000408 0.000002891 0.000000626 21 6 0.000000499 -0.000001847 0.000004269 22 6 0.000000460 -0.000003354 -0.000002284 23 6 -0.000000194 0.000001563 0.000000702 24 6 0.000000057 -0.000000858 -0.000001602 25 6 0.000000146 0.000000652 0.000005304 26 6 0.000000190 -0.000001735 -0.000002057 27 6 -0.000000150 0.000000785 -0.000000726 28 6 0.000000228 -0.000000954 -0.000002102 29 6 -0.000000098 0.000001641 -0.000000572 30 6 -0.000000124 0.000000543 -0.000000895 31 6 -0.000000415 0.000001356 -0.000000777 32 1 0.000000137 -0.000001482 -0.000002160 33 1 0.000000296 -0.000001455 0.000001666 34 1 0.000000449 -0.000002574 0.000001127 35 1 -0.000000439 0.000002198 -0.000002786 36 1 -0.000000388 0.000001740 -0.000003083 37 1 -0.000000180 0.000000705 -0.000004501 38 1 -0.000000268 0.000001785 0.000001912 39 1 -0.000000578 0.000003394 0.000000764 40 1 0.000000257 -0.000001144 -0.000000157 41 1 -0.000000686 0.000004237 0.000000974 42 1 0.000000580 -0.000002932 0.000003768 43 1 0.000000701 -0.000004425 -0.000002370 44 1 -0.000000189 0.000001682 0.000006656 45 1 0.000000489 -0.000003097 -0.000002611 46 1 -0.000000338 0.000001667 -0.000000511 47 1 0.000000239 -0.000001841 -0.000002160 48 1 -0.000000522 0.000002917 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006656 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000084 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 5.28D-11 DEPred=-3.44D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.09515848D-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= 2.70540795D-03 Quartic linear search produced a step of -0.82865. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 -0.00000 2.71208 A1 1.56202 0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91082 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 -0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 0.00000 0.00000 1.94514 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 0.00000 -0.00000 1.87427 A21 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 -0.00000 0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 -0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 -0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 -0.00000 0.00000 -0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 0.00000 2.09035 A45 2.00378 -0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 -0.00000 0.00000 0.00000 0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 0.00000 2.06824 A61 2.08395 -0.00000 -0.00000 0.00000 -0.00000 2.08395 A62 2.13099 0.00000 -0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 0.00000 0.00000 2.12089 A64 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A65 2.07749 -0.00000 -0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15691 0.00000 -0.00000 0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 -0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A74 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 0.00000 2.08851 A76 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 -0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 -0.00000 0.00000 2.08823 A79 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 -0.00000 0.00000 2.09508 A81 2.09734 0.00000 -0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 0.00000 -0.00000 -0.00000 -0.00001 3.13887 D3 -0.00528 0.00000 0.00000 -0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84333 -0.00000 -0.00001 -0.00000 -0.00001 -2.84334 D6 -0.75757 -0.00000 -0.00001 -0.00000 -0.00001 -0.75758 D7 1.35557 0.00000 -0.00001 -0.00000 -0.00001 1.35556 D8 3.03745 0.00000 0.00002 0.00000 0.00002 3.03746 D9 0.00980 0.00000 -0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00001 -0.00000 0.00001 -1.02788 D11 1.05851 0.00000 0.00001 0.00000 0.00001 1.05852 D12 3.12159 -0.00000 0.00001 0.00000 0.00001 3.12160 D13 1.97347 0.00000 0.00003 0.00000 0.00003 1.97350 D14 -2.22331 0.00000 0.00003 0.00000 0.00003 -2.22328 D15 -0.16023 0.00000 0.00003 0.00000 0.00003 -0.16020 D16 -0.01597 -0.00000 0.00000 0.00000 0.00000 -0.01597 D17 3.13219 -0.00000 -0.00000 -0.00000 -0.00000 3.13219 D18 -3.02903 -0.00000 -0.00002 -0.00000 -0.00002 -3.02905 D19 0.11912 -0.00000 -0.00002 -0.00000 -0.00002 0.11910 D20 -0.00638 -0.00000 -0.00000 0.00000 -0.00000 -0.00638 D21 -3.13792 -0.00000 0.00000 0.00000 0.00001 -3.13791 D22 0.00218 0.00000 0.00000 -0.00000 0.00000 0.00218 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D25 3.13555 -0.00000 0.00000 0.00000 0.00000 3.13555 D26 0.01435 0.00000 0.00000 -0.00000 -0.00000 0.01435 D27 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D30 -0.92146 0.00000 0.00001 -0.00000 0.00001 -0.92145 D31 1.25030 0.00000 0.00001 -0.00000 0.00001 1.25031 D32 -2.98724 0.00000 0.00001 -0.00000 0.00001 -2.98723 D33 -2.99228 0.00000 0.00001 -0.00000 0.00001 -2.99227 D34 -0.82052 0.00000 0.00001 -0.00000 0.00001 -0.82051 D35 1.22512 0.00000 0.00001 -0.00000 0.00001 1.22513 D36 1.17458 -0.00000 0.00001 -0.00000 0.00001 1.17458 D37 -2.93685 -0.00000 0.00001 -0.00000 0.00001 -2.93685 D38 -0.89121 -0.00000 0.00001 -0.00000 0.00001 -0.89120 D39 1.23003 -0.00000 0.00000 0.00000 0.00000 1.23003 D40 -0.85412 0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 0.00000 0.00000 -0.00000 0.00000 -2.96133 D42 -2.99834 -0.00000 0.00000 0.00000 0.00000 -2.99834 D43 1.20069 -0.00000 0.00000 0.00000 0.00000 1.20069 D44 -0.90652 0.00000 0.00000 0.00000 0.00000 -0.90652 D45 -0.88812 -0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 -0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20371 0.00000 0.00000 -0.00000 0.00000 1.20371 D48 -3.07180 -0.00000 0.00001 0.00000 0.00001 -3.07179 D49 0.06328 0.00000 0.00002 0.00000 0.00002 0.06330 D50 1.14849 0.00000 0.00001 -0.00000 0.00001 1.14851 D51 -1.99961 0.00000 0.00002 -0.00000 0.00002 -1.99959 D52 -0.97021 0.00000 0.00001 -0.00000 0.00001 -0.97019 D53 2.16488 0.00000 0.00002 0.00000 0.00002 2.16490 D54 1.11857 -0.00000 -0.00001 -0.00000 -0.00001 1.11856 D55 -0.98383 -0.00000 -0.00001 -0.00000 -0.00001 -0.98384 D56 -3.07148 -0.00000 -0.00001 -0.00000 -0.00001 -3.07149 D57 -1.07260 0.00000 -0.00001 -0.00001 -0.00001 -1.07261 D58 3.10819 0.00000 -0.00001 -0.00001 -0.00001 3.10818 D59 1.02054 0.00000 -0.00001 -0.00001 -0.00001 1.02053 D60 -3.12417 -0.00000 -0.00001 -0.00001 -0.00001 -3.12418 D61 1.05662 0.00000 -0.00001 -0.00001 -0.00001 1.05661 D62 -1.03103 -0.00000 -0.00001 -0.00001 -0.00001 -1.03104 D63 1.92993 0.00000 0.00002 0.00000 0.00002 1.92995 D64 -1.22241 0.00000 0.00001 0.00000 0.00002 -1.22239 D65 -2.17095 -0.00000 0.00002 0.00000 0.00002 -2.17093 D66 0.95990 -0.00000 0.00001 0.00000 0.00002 0.95991 D67 -0.10481 0.00000 0.00002 0.00000 0.00002 -0.10479 D68 3.02604 0.00000 0.00001 0.00000 0.00002 3.02606 D69 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D70 3.13082 0.00000 0.00000 0.00000 0.00000 3.13083 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00452 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D73 -3.13272 -0.00000 -0.00000 0.00000 -0.00000 -3.13273 D74 0.01629 0.00000 -0.00000 -0.00000 -0.00000 0.01629 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 -0.00000 0.00000 0.00287 D80 -3.13719 0.00000 0.00000 -0.00000 0.00000 -3.13719 D81 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92623 -0.00000 -0.00003 -0.00001 -0.00004 -2.92627 D90 0.21698 -0.00000 -0.00003 -0.00001 -0.00004 0.21695 D91 0.23002 -0.00000 -0.00003 -0.00001 -0.00004 0.22998 D92 -2.90995 -0.00000 -0.00003 -0.00001 -0.00004 -2.90999 D93 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 0.00000 0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02399 0.00000 -0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 -0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 -0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.948623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700905 2.596245 2 9 0 -3.549672 -1.000741 1.766271 3 9 0 -6.991792 -0.957071 -1.399287 4 8 0 -0.814823 0.236775 -1.265393 5 7 0 -2.119576 2.019192 0.700773 6 7 0 1.555876 -1.052526 0.249819 7 7 0 -1.849182 2.725831 -0.421473 8 7 0 -3.659162 3.572178 0.623360 9 7 0 8.633502 0.989679 -1.670675 10 6 0 -1.514223 -0.222247 -0.134408 11 6 0 -0.878660 -1.580658 0.289012 12 6 0 -1.367553 0.817610 1.004270 13 6 0 -2.998775 -0.433037 -0.467702 14 6 0 -0.819001 -2.561787 -0.886268 15 6 0 0.489606 -1.408125 0.897897 16 6 0 -3.943029 -0.806589 0.487181 17 6 0 -3.470917 -0.247087 -1.766973 18 6 0 2.659173 -0.984102 1.074750 19 6 0 -5.286094 -0.988986 0.207896 20 6 0 -4.810049 -0.419445 -2.100333 21 6 0 -3.204232 2.529793 1.300482 22 6 0 2.417778 -1.300100 2.383186 23 6 0 -5.695329 -0.787494 -1.100853 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799535 3.644631 -0.422022 26 6 0 5.152422 -0.726645 1.207261 27 6 0 3.990776 -0.017038 -0.785938 28 6 0 6.357905 -0.324115 0.655497 29 6 0 5.190850 0.386996 -1.349295 30 6 0 6.380029 0.235814 -0.627372 31 6 0 7.626265 0.652446 -1.204464 32 1 0 -1.530054 -1.997429 1.061944 33 1 0 -0.313456 1.081789 1.108055 34 1 0 -1.735768 0.429442 1.952768 35 1 0 -0.160521 -2.178905 -1.666713 36 1 0 -1.815208 -2.714697 -1.308029 37 1 0 -0.436357 -3.526941 -0.546329 38 1 0 -1.012989 1.183520 -1.365895 39 1 0 -2.758179 0.034120 -2.532324 40 1 0 -5.982966 -1.275839 0.984918 41 1 0 -5.163928 -0.272658 -3.113428 42 1 0 -3.613654 2.120704 2.212689 43 1 0 3.102711 -1.306913 3.218038 44 1 0 -2.867077 4.390572 -1.200676 45 1 0 5.152884 -1.174198 2.194836 46 1 0 3.064534 0.097238 -1.336300 47 1 0 7.280868 -0.447136 1.210452 48 1 0 5.210544 0.819853 -2.342997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599738 4.266360 6.292705 0.000000 5 N 5.073795 3.507200 6.083328 2.957228 0.000000 6 N 2.560109 5.326250 8.705820 3.094896 4.811212 7 N 5.960547 4.643838 6.400494 2.824447 1.353472 8 N 7.159370 4.714850 5.975920 4.773108 2.188169 9 N 9.347974 12.814215 15.748437 9.486936 11.059491 10 C 3.851024 2.891658 5.669537 1.406765 2.467392 11 C 2.834447 3.106913 6.372566 2.392344 3.829926 12 C 3.663085 2.940865 6.368567 2.407124 1.449637 13 C 5.014887 2.369897 4.133600 2.419628 2.855127 14 C 3.920836 4.114534 6.398566 2.824128 5.019518 15 C 1.745011 4.151603 7.839121 3.014473 4.311982 16 C 5.234336 1.352219 3.588365 3.734407 3.369813 17 C 6.251446 3.613587 3.610516 2.746005 3.612743 18 C 2.534319 6.247258 9.963067 4.362964 5.656506 19 C 6.542723 2.333202 2.343813 4.864703 4.395327 20 C 7.400212 4.108172 2.353828 4.133954 4.586043 21 C 5.943045 3.577843 5.813139 4.189382 1.340465 22 C 1.715535 6.006719 10.147156 5.111147 5.868202 23 C 7.497855 3.587439 1.341132 4.989543 4.889719 24 C 3.981576 7.622252 11.115915 5.148985 6.607328 25 C 7.097823 5.189490 6.301248 4.032846 2.089274 26 C 4.705541 8.724337 12.422927 6.530712 7.789615 27 C 4.968968 8.021210 11.039776 4.836123 6.610063 28 C 6.079534 9.992584 13.521730 7.446640 8.795499 29 C 6.287216 9.382393 12.256663 6.008138 7.765897 30 C 6.759386 10.288711 13.447098 7.223086 8.785653 31 C 8.190409 11.681604 14.707688 8.451537 10.023938 32 H 2.775223 2.359729 6.080344 3.304500 4.075687 33 H 3.334319 3.904264 7.419157 2.568788 2.075252 34 H 3.346371 2.317424 6.386273 3.352882 2.059637 35 H 4.388040 4.965863 6.944829 2.534694 5.202585 36 H 4.787511 3.923943 5.467595 3.116692 5.151468 37 H 3.827474 4.628449 7.092637 3.850434 5.928581 38 H 5.212865 4.584345 6.350538 0.972470 2.488774 39 H 6.458633 4.491694 4.493296 2.328694 3.847238 40 H 6.949122 2.570430 2.608405 5.836232 5.085642 41 H 8.353040 5.191087 2.597651 4.752838 5.391548 42 H 5.823253 3.153855 5.825023 4.845585 2.128019 43 H 2.452409 6.815832 11.105902 6.150707 6.683702 44 H 8.043815 6.191524 6.756479 4.633570 3.130130 45 H 4.439174 8.714829 12.667203 7.041133 8.081995 46 H 4.898319 7.387776 10.111638 3.882514 5.892246 47 H 6.780116 10.858915 14.518251 8.493395 9.731952 48 H 7.108275 9.845915 12.367095 6.148680 8.027055 6 7 8 9 10 6 N 0.000000 7 N 5.130404 0.000000 8 N 6.980261 2.254773 0.000000 9 N 7.612600 10.698663 12.768769 0.000000 10 C 3.203514 2.980900 4.424097 10.334660 0.000000 11 C 2.491470 4.471303 5.864698 10.046304 1.558366 12 C 3.551485 2.430230 3.603360 10.354035 1.549000 13 C 4.652252 3.361867 4.203364 11.780540 1.536038 14 C 3.034568 5.407052 6.926111 10.128080 2.553835 15 C 1.297454 4.929529 6.487762 8.869614 2.547016 16 C 5.509518 4.205691 4.390071 12.886119 2.574282 17 C 5.475842 3.643986 4.509535 12.167819 2.548439 18 C 1.379295 6.027234 7.802870 6.864822 4.411316 19 C 6.842394 5.099837 4.860425 14.184474 3.864205 20 C 6.815351 4.634443 4.967504 13.524027 3.842684 21 C 6.049425 2.199937 1.323639 12.301694 3.533945 22 C 2.314179 6.502398 7.985316 7.766086 4.791730 23 C 7.380687 5.253366 5.111324 14.449860 4.328415 24 C 2.458250 6.739025 8.670070 5.389329 5.516182 25 C 6.440828 1.321879 1.355371 11.803484 4.085033 26 C 3.736045 7.974637 9.821650 4.831790 6.818991 27 C 2.841437 6.462297 8.566804 4.832302 5.547217 28 C 4.873873 8.821469 10.748197 3.509340 7.912314 29 C 4.224029 7.476166 9.610382 3.509752 6.841427 30 C 5.069688 8.600146 10.652746 2.595174 7.922881 31 C 6.470819 9.731193 11.799434 1.160001 9.244384 32 H 3.327966 4.961004 5.978794 10.940196 2.140743 33 H 2.964165 2.720439 4.198894 9.368985 2.164732 34 H 3.991389 3.305040 3.917085 10.998407 2.197745 35 H 2.808530 5.334663 7.110546 9.347448 2.830013 36 H 4.068650 5.512393 6.830462 11.091864 2.771333 37 H 3.274992 6.411616 7.883662 10.194427 3.500354 38 H 3.769549 1.992455 4.082285 9.653250 1.934936 39 H 5.247113 3.539389 4.825760 11.464114 2.713513 40 H 7.577888 5.922792 5.388326 15.027504 4.725740 41 H 7.554826 5.217768 5.568723 13.929971 4.711417 42 H 6.375444 3.227746 2.152861 12.897773 3.925034 43 H 3.356744 7.350531 8.732743 7.730685 5.807880 44 H 7.161968 2.101102 2.150413 12.002095 4.923946 45 H 4.091010 8.431147 10.131622 5.633759 7.126142 46 H 2.472606 5.647214 7.818156 5.649925 4.744642 47 H 5.836510 9.802486 11.669782 3.492126 8.900160 48 H 4.856449 7.560737 9.749166 3.492492 7.154462 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088443 1.393901 3.837530 4.492080 17 C 3.567252 3.638339 1.394849 3.628518 4.912768 18 C 3.672808 4.411989 5.890263 4.293294 2.217677 19 C 4.447711 4.387820 2.448947 4.860640 5.831851 20 C 4.744809 4.797879 2.438521 4.689568 6.168728 21 C 4.829821 2.528380 3.456451 6.032860 5.414214 22 C 3.915454 4.551355 6.182104 4.770527 2.436309 23 C 5.075543 5.073219 2.792477 5.193529 6.529441 24 C 4.941083 5.523952 7.021228 5.352804 3.585983 25 C 5.612395 3.475188 4.082789 6.531284 6.171789 26 C 6.160070 6.703432 8.326686 6.588512 4.722496 27 C 5.226072 5.710794 7.009147 5.442405 4.126574 28 C 7.353984 7.817153 9.424484 7.674125 5.972501 29 C 6.587462 6.981214 8.277658 6.710293 5.511264 30 C 7.538428 7.938877 9.403979 7.727848 6.302862 31 C 8.919135 9.262535 10.705726 9.041851 7.719960 32 H 1.093361 2.820315 2.635200 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184322 2.624642 34 H 2.746492 1.088993 2.863168 4.224693 3.072734 35 H 2.167598 4.191679 3.541378 1.090545 2.755719 36 H 2.171108 4.245504 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726275 38 H 3.224506 2.424312 2.713550 3.780873 3.754885 39 H 3.755002 3.880102 2.130443 3.634370 4.939088 40 H 5.160537 5.068032 3.424298 5.641058 6.474509 41 H 5.625921 5.705838 3.422496 5.392471 7.024418 42 H 4.988066 2.864140 3.752888 6.272108 5.569385 43 H 4.950297 5.421958 7.181675 5.813764 3.495943 44 H 6.467501 4.458298 4.880759 7.254569 7.021127 45 H 6.338525 6.921044 8.607437 6.861634 4.845920 46 H 4.583203 5.063655 6.148119 4.728085 3.726662 47 H 8.289259 8.742842 10.415731 8.629940 6.866035 48 H 7.054667 7.380756 8.513482 7.064911 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512652 4.146260 6.839439 4.231986 4.779351 22 C 6.655694 7.280755 1.367527 8.011138 8.550964 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769913 1.475711 9.254221 9.142749 25 C 4.684825 4.171944 7.311839 5.296242 4.834833 26 C 9.124261 9.134442 2.510007 10.489527 10.501684 27 C 8.074001 7.529424 2.484058 9.380443 8.907530 28 C 10.313601 10.123243 3.780473 11.671552 11.503342 29 C 9.392819 8.694983 3.763681 10.681036 10.061431 30 C 10.435247 9.928396 4.269683 11.759943 11.305611 31 C 11.782997 11.147782 5.704833 13.092673 12.514530 32 H 2.751527 3.851419 4.310060 3.981732 4.821659 33 H 4.138268 4.472277 3.620156 5.461276 5.724230 34 H 2.923648 4.159917 4.699417 4.202539 5.157465 35 H 4.563976 3.834148 4.110212 5.585836 4.990174 36 H 3.375096 3.006842 5.356555 4.162109 3.855515 37 H 4.556886 4.632059 4.321600 5.525398 5.585754 38 H 3.997444 2.872092 4.913257 5.045397 4.186474 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647528 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413929 4.632982 7.091056 4.060348 5.146443 43 H 7.573002 8.317822 2.212378 8.918188 9.575199 44 H 5.569293 4.710966 8.037669 6.064270 5.265054 45 H 9.262120 9.535483 2.740315 10.628006 10.875577 46 H 7.297118 6.558671 2.673345 8.561391 7.928416 47 H 11.252920 11.158225 4.654763 12.618529 12.536042 48 H 9.718185 8.765725 4.630847 10.952551 10.099853 21 22 23 24 25 21 C 0.000000 22 C 6.888202 0.000000 23 C 4.793368 8.844422 0.000000 24 C 7.843508 2.537865 9.783526 0.000000 25 C 2.091330 7.716211 5.337619 8.016056 0.000000 26 C 8.969211 3.031489 11.090753 1.400543 9.219341 27 C 7.912499 3.763498 9.721801 1.400290 7.723250 28 C 9.999763 4.411582 12.189337 2.421708 10.038461 29 C 9.060370 4.946477 10.952171 2.422041 8.678610 30 C 10.041765 5.207872 12.127887 2.794155 9.794213 31 C 11.273814 6.619064 13.399591 4.229328 10.874866 32 H 4.832754 4.221058 4.846767 5.693994 5.970476 33 H 3.238878 3.841743 6.110488 4.618073 3.884570 34 H 2.644493 4.519792 5.146228 5.958066 4.136263 35 H 6.343521 4.880738 5.735008 4.918800 6.513618 36 H 6.019833 5.791747 4.337323 6.413451 6.495765 37 H 6.910563 4.656927 5.955574 5.393409 7.551921 38 H 3.704534 5.656336 5.087186 5.589052 3.184292 39 H 4.595406 7.261743 3.369127 7.389946 4.182210 40 H 4.722688 8.516352 2.161401 9.973852 6.027001 41 H 5.583614 9.420757 2.144272 9.812070 5.308406 42 H 1.080324 6.936075 4.875505 8.214222 3.150689 43 H 7.627245 1.079887 9.814689 2.942654 8.520818 44 H 3.135597 8.553217 5.900962 8.606025 1.080414 45 H 9.184815 2.744473 11.344375 2.162216 9.659712 46 H 7.222699 4.025596 8.807576 2.146609 6.914277 47 H 10.899888 5.074692 13.184828 3.404349 11.001003 48 H 9.327771 5.884773 11.093447 3.405004 8.708094 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149487 8.073728 7.527955 8.391102 33 H 5.758133 4.829187 6.832893 6.067840 6.966357 34 H 7.024206 6.363424 8.231543 7.673556 8.518262 35 H 6.212579 4.762636 7.163992 5.943213 7.049106 36 H 7.669869 6.423348 8.738998 7.662053 8.736746 37 H 6.492393 5.654762 7.606870 6.901385 7.786399 38 H 6.948535 5.178354 7.790318 6.254785 7.490012 39 H 8.782987 6.971433 9.664032 8.044324 9.336829 40 H 11.151140 10.207647 12.381898 11.535499 12.558990 41 H 11.193816 9.449399 12.122709 10.524672 11.819559 42 H 9.271589 8.449204 10.384313 9.654675 10.558999 43 H 2.929377 4.299333 4.257793 5.300017 5.282802 44 H 9.813075 8.162670 10.524920 8.998939 10.153801 45 H 1.084255 3.402136 2.131732 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280776 3.311166 0.000000 34 H 9.882586 2.593374 1.778220 0.000000 35 H 8.298450 3.058451 4.284256 4.731333 0.000000 36 H 10.024460 2.492500 4.744052 4.530421 1.775870 37 H 9.105289 2.474293 4.898212 4.856637 1.774414 38 H 8.657067 4.034873 2.572960 3.479162 3.481823 39 H 10.487241 4.307465 4.508508 4.617105 3.520595 40 H 13.918436 4.511657 6.141411 4.677971 6.461233 41 H 12.964914 5.797724 6.571342 6.157237 5.546245 42 H 11.839278 4.756535 3.631923 2.540548 6.742441 43 H 6.622700 5.156361 4.672057 5.294026 5.938841 44 H 11.139293 6.907507 4.774858 5.187931 7.120440 45 H 4.583611 6.828091 6.012607 7.076990 6.644793 46 H 4.597285 5.590121 4.284277 5.828484 3.961184 47 H 2.675855 8.947504 7.747377 9.089508 8.164030 48 H 2.675816 8.060172 6.518662 8.176630 6.188558 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980326 4.815873 0.000000 39 H 3.153425 4.692141 2.393192 0.000000 40 H 4.969720 6.178758 6.022910 4.948357 0.000000 41 H 4.520723 6.287311 4.733352 2.493877 4.298097 42 H 6.245875 7.042960 4.521950 5.253648 4.319441 43 H 6.830304 5.623520 6.644823 8.319559 9.356138 44 H 7.183509 8.308043 3.708116 4.556733 6.825966 45 H 7.949687 6.654998 7.500375 9.294676 11.201848 46 H 5.632021 5.100486 4.219843 5.944615 9.440904 47 H 9.706863 8.492764 8.836553 10.724852 13.291611 48 H 7.932553 7.349158 6.310257 8.009605 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041445 0.000000 43 H 10.463960 7.607157 0.000000 44 H 5.538941 4.166622 9.360809 0.000000 45 H 11.637313 9.365302 2.295161 10.335181 0.000000 46 H 8.426304 7.828661 4.766035 7.323601 4.294959 47 H 13.175710 11.237833 4.714511 11.497729 2.454781 48 H 10.460249 10.015636 6.315949 8.905218 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972366963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551208612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2901 1144. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000516 -0.000003391 -0.000002360 2 9 0.000000368 -0.000002268 -0.000000381 3 9 -0.000000321 0.000002021 0.000000484 4 8 -0.000000334 0.000001597 0.000000588 5 7 0.000000473 -0.000000697 0.000003456 6 7 0.000000242 -0.000000615 -0.000001729 7 7 -0.000000021 0.000000578 0.000004186 8 7 0.000000218 -0.000000752 0.000005684 9 7 -0.000000245 0.000001983 -0.000000627 10 6 0.000000009 0.000000128 0.000000216 11 6 0.000000044 -0.000000392 -0.000001798 12 6 0.000000112 -0.000001306 0.000001484 13 6 -0.000000112 0.000000598 0.000000094 14 6 -0.000000305 0.000001153 -0.000003145 15 6 -0.000000005 -0.000001264 -0.000001738 16 6 0.000000084 -0.000000669 0.000000033 17 6 -0.000000425 0.000002524 0.000000641 18 6 0.000000297 -0.000001502 -0.000001711 19 6 0.000000053 -0.000000139 0.000000063 20 6 -0.000000504 0.000002875 0.000000697 21 6 0.000000280 -0.000001787 0.000004071 22 6 0.000000551 -0.000003212 -0.000002240 23 6 -0.000000287 0.000001620 0.000000341 24 6 0.000000077 -0.000000810 -0.000001541 25 6 0.000000020 0.000000582 0.000005715 26 6 0.000000245 -0.000001886 -0.000002127 27 6 -0.000000165 0.000001025 -0.000000816 28 6 0.000000160 -0.000001059 -0.000001901 29 6 -0.000000197 0.000001605 -0.000000480 30 6 0.000000028 0.000000694 -0.000001157 31 6 -0.000000626 0.000001212 -0.000000617 32 1 0.000000250 -0.000001424 -0.000002154 33 1 0.000000297 -0.000001510 0.000001581 34 1 0.000000509 -0.000002550 0.000001122 35 1 -0.000000415 0.000002189 -0.000002730 36 1 -0.000000378 0.000001781 -0.000003074 37 1 -0.000000243 0.000000703 -0.000004469 38 1 -0.000000257 0.000001837 0.000001946 39 1 -0.000000556 0.000003400 0.000000802 40 1 0.000000202 -0.000001185 -0.000000183 41 1 -0.000000731 0.000004252 0.000000963 42 1 0.000000589 -0.000002830 0.000003828 43 1 0.000000715 -0.000004377 -0.000002363 44 1 -0.000000144 0.000001646 0.000006631 45 1 0.000000490 -0.000003144 -0.000002648 46 1 -0.000000298 0.000001687 -0.000000458 47 1 0.000000272 -0.000001889 -0.000002185 48 1 -0.000000531 0.000002969 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006631 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000056 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.09D-11 DEPred=-2.95D-11 R= 7.09D-01 Trust test= 7.09D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-9.07119694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540847D-03 Quartic linear search produced a step of -0.27720. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 -0.00000 0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 0.00000 -0.00000 1.91106 A5 2.26769 0.00000 -0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 -0.00000 0.00000 0.00000 1.92106 A15 1.94514 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 0.00000 -0.00000 0.00000 -0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 -0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 -0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 -0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 -0.00000 0.00000 0.00000 2.18403 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 -0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 -0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 -0.00000 0.00000 0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 0.00000 0.00000 -0.00000 0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 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 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.625600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700891 2.596250 2 9 0 -3.549673 -1.000742 1.766272 3 9 0 -6.991791 -0.957080 -1.399287 4 8 0 -0.814825 0.236772 -1.265394 5 7 0 -2.119577 2.019194 0.700768 6 7 0 1.555877 -1.052528 0.249819 7 7 0 -1.849182 2.725832 -0.421477 8 7 0 -3.659161 3.572181 0.623353 9 7 0 8.633504 0.989676 -1.670673 10 6 0 -1.514224 -0.222247 -0.134407 11 6 0 -0.878659 -1.580657 0.289015 12 6 0 -1.367555 0.817612 1.004268 13 6 0 -2.998775 -0.433040 -0.467701 14 6 0 -0.819001 -2.561789 -0.886263 15 6 0 0.489606 -1.408121 0.897899 16 6 0 -3.943030 -0.806592 0.487182 17 6 0 -3.470918 -0.247091 -1.766973 18 6 0 2.659173 -0.984098 1.074751 19 6 0 -5.286094 -0.988991 0.207896 20 6 0 -4.810049 -0.419452 -2.100333 21 6 0 -3.204234 2.529797 1.300476 22 6 0 2.417778 -1.300089 2.383189 23 6 0 -5.695329 -0.787501 -1.100853 24 6 0 3.954253 -0.573954 0.498320 25 6 0 -2.799533 3.644634 -0.422028 26 6 0 5.152425 -0.726670 1.207250 27 6 0 3.990774 -0.017013 -0.785928 28 6 0 6.357909 -0.324140 0.655486 29 6 0 5.190849 0.387021 -1.349284 30 6 0 6.380031 0.235813 -0.627371 31 6 0 7.626267 0.652443 -1.204463 32 1 0 -1.530053 -1.997427 1.061949 33 1 0 -0.313458 1.081792 1.108054 34 1 0 -1.735771 0.429446 1.952767 35 1 0 -0.160524 -2.178906 -1.666710 36 1 0 -1.815209 -2.714701 -1.308022 37 1 0 -0.436354 -3.526941 -0.546323 38 1 0 -1.012990 1.183517 -1.365897 39 1 0 -2.758179 0.034116 -2.532324 40 1 0 -5.982966 -1.275844 0.984919 41 1 0 -5.163928 -0.272666 -3.113429 42 1 0 -3.613657 2.120710 2.212683 43 1 0 3.102711 -1.306896 3.218040 44 1 0 -2.867073 4.390574 -1.200683 45 1 0 5.152889 -1.174243 2.194817 46 1 0 3.064530 0.097282 -1.336282 47 1 0 7.280875 -0.447182 1.210433 48 1 0 5.210541 0.819896 -2.342978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599735 4.266360 6.292704 0.000000 5 N 5.073790 3.507205 6.083331 2.957229 0.000000 6 N 2.560109 5.326251 8.705820 3.094898 4.811216 7 N 5.960541 4.643842 6.400499 2.824449 1.353472 8 N 7.159365 4.714857 5.975927 4.773109 2.188169 9 N 9.347972 12.814217 15.748440 9.486940 11.059493 10 C 3.851022 2.891659 5.669537 1.406764 2.467394 11 C 2.834447 3.106912 6.372566 2.392344 3.829927 12 C 3.663081 2.940867 6.368567 2.407125 1.449637 13 C 5.014886 2.369897 4.133600 2.419628 2.855129 14 C 3.920839 4.114532 6.398564 2.824128 5.019519 15 C 1.745011 4.151603 7.839121 3.014473 4.311982 16 C 5.234334 1.352219 3.588365 3.734406 3.369817 17 C 6.251444 3.613587 3.610516 2.746003 3.612744 18 C 2.534319 6.247259 9.963067 4.362965 5.656508 19 C 6.542722 2.333202 2.343813 4.864702 4.395331 20 C 7.400211 4.108172 2.353828 4.133953 4.586044 21 C 5.943041 3.577848 5.813142 4.189383 1.340465 22 C 1.715535 6.006719 10.147156 5.111146 5.868200 23 C 7.497854 3.587439 1.341132 4.989542 4.889722 24 C 3.981576 7.622254 11.115916 5.148987 6.607330 25 C 7.097817 5.189497 6.301256 4.032847 2.089274 26 C 4.705541 8.724341 12.422927 6.530717 7.789628 27 C 4.968966 8.021209 11.039777 4.836122 6.610052 28 C 6.079533 9.992588 13.521731 7.446644 8.795512 29 C 6.287214 9.382393 12.256664 6.008138 7.765889 30 C 6.759385 10.288713 13.447099 7.223090 8.785655 31 C 8.190408 11.681606 14.707690 8.451540 10.023941 32 H 2.775223 2.359728 6.080345 3.304500 4.075689 33 H 3.334312 3.904265 7.419157 2.568790 2.075252 34 H 3.346368 2.317425 6.386272 3.352882 2.059637 35 H 4.388043 4.965860 6.944825 2.534692 5.202585 36 H 4.787513 3.923940 5.467592 3.116693 5.151469 37 H 3.827478 4.628448 7.092636 3.850433 5.928582 38 H 5.212861 4.584347 6.350539 0.972470 2.488775 39 H 6.458631 4.491695 4.493296 2.328692 3.847237 40 H 6.949121 2.570430 2.608405 5.836231 5.085646 41 H 8.353039 5.191087 2.597650 4.752837 5.391548 42 H 5.823249 3.153861 5.825025 4.845585 2.128019 43 H 2.452409 6.815832 11.105902 6.150705 6.683698 44 H 8.043809 6.191531 6.756490 4.633572 3.130130 45 H 4.439175 8.714834 12.667202 7.041138 8.082016 46 H 4.898317 7.387772 10.111639 3.882509 5.892222 47 H 6.780116 10.858920 14.518252 8.493401 9.731971 48 H 7.108274 9.845913 12.367098 6.148679 8.027038 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980264 2.254773 0.000000 9 N 7.612600 10.698665 12.768770 0.000000 10 C 3.203516 2.980902 4.424098 10.334662 0.000000 11 C 2.491471 4.471304 5.864701 10.046305 1.558366 12 C 3.551489 2.430230 3.603360 10.354038 1.549000 13 C 4.652253 3.361871 4.203369 11.780542 1.536038 14 C 3.034567 5.407054 6.926113 10.128082 2.553835 15 C 1.297454 4.929529 6.487762 8.869615 2.547015 16 C 5.509519 4.205696 4.390077 12.886121 2.574282 17 C 5.475843 3.643989 4.509538 12.167822 2.548439 18 C 1.379295 6.027234 7.802871 6.864821 4.411317 19 C 6.842395 5.099842 4.860433 14.184476 3.864204 20 C 6.815352 4.634447 4.967509 13.524029 3.842684 21 C 6.049429 2.199937 1.323639 12.301697 3.533946 22 C 2.314179 6.502395 7.985313 7.766084 4.791729 23 C 7.380688 5.253371 5.111330 14.449862 4.328415 24 C 2.458250 6.739026 8.670072 5.389328 5.516183 25 C 6.440831 1.321879 1.355371 11.803485 4.085035 26 C 3.736042 7.974649 9.821665 4.831790 6.818995 27 C 2.841441 6.462283 8.566790 4.832301 5.547215 28 C 4.873871 8.821481 10.748211 3.509339 7.912318 29 C 4.224032 7.476155 9.610370 3.509752 6.841427 30 C 5.069689 8.600147 10.652748 2.595174 7.922884 31 C 6.470819 9.731194 11.799435 1.160001 9.244386 32 H 3.327966 4.961006 5.978797 10.940196 2.140744 33 H 2.964170 2.720438 4.198893 9.368988 2.164732 34 H 3.991394 3.305039 3.917085 10.998410 2.197745 35 H 2.808530 5.334663 7.110546 9.347451 2.830012 36 H 4.068649 5.512396 6.830465 11.091867 2.771333 37 H 3.274988 6.411617 7.883664 10.194425 3.500354 38 H 3.769551 1.992456 4.082286 9.653253 1.934936 39 H 5.247114 3.539391 4.825761 11.464117 2.713513 40 H 7.577889 5.922798 5.388335 15.027506 4.725740 41 H 7.554826 5.217771 5.568726 13.929974 4.711417 42 H 6.375449 3.227746 2.152861 12.897776 3.925035 43 H 3.356744 7.350525 8.732737 7.730681 5.807878 44 H 7.161970 2.101102 2.150413 12.002095 4.923949 45 H 4.091005 8.431167 10.131647 5.633759 7.126147 46 H 2.472613 5.647186 7.818127 5.649925 4.744638 47 H 5.836507 9.802504 11.669804 3.492126 8.900165 48 H 4.856453 7.560717 9.749144 3.492491 7.154460 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492080 17 C 3.567253 3.638338 1.394849 3.628518 4.912768 18 C 3.672808 4.411991 5.890263 4.293294 2.217677 19 C 4.447711 4.387821 2.448947 4.860638 5.831851 20 C 4.744809 4.797879 2.438521 4.689567 6.168728 21 C 4.829822 2.528380 3.456453 6.032861 5.414215 22 C 3.915454 4.551354 6.182103 4.770528 2.436310 23 C 5.075543 5.073219 2.792477 5.193527 6.529441 24 C 4.941083 5.523955 7.021229 5.352804 3.585983 25 C 5.612397 3.475188 4.082794 6.531286 6.171789 26 C 6.160067 6.703443 8.326689 6.588504 4.722494 27 C 5.226076 5.710787 7.009147 5.442416 4.126577 28 C 7.353982 7.817163 9.424487 7.674118 5.972500 29 C 6.587466 6.981209 8.277658 6.710302 5.511265 30 C 7.538429 7.938880 9.403981 7.727850 6.302862 31 C 8.919136 9.262538 10.705728 9.041852 7.719960 32 H 1.093361 2.820315 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184322 2.624642 34 H 2.746493 1.088993 2.863168 4.224694 3.072736 35 H 2.167598 4.191678 3.541376 1.090545 2.755720 36 H 2.171107 4.245505 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726275 38 H 3.224506 2.424312 2.713551 3.780872 3.754884 39 H 3.755002 3.880101 2.130443 3.634371 4.939088 40 H 5.160537 5.068032 3.424298 5.641055 6.474509 41 H 5.625921 5.705837 3.422496 5.392470 7.024418 42 H 4.988068 2.864141 3.752889 6.272109 5.569387 43 H 4.950297 5.421955 7.181674 5.813766 3.495943 44 H 6.467503 4.458298 4.880765 7.254572 7.021126 45 H 6.338519 6.921061 8.607440 6.861618 4.845916 46 H 4.583210 5.063638 6.148117 4.728106 3.726666 47 H 8.289256 8.742857 10.415735 8.629929 6.866033 48 H 7.054673 7.380746 8.513482 7.064926 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512657 4.146260 6.839441 4.231990 4.779353 22 C 6.655694 7.280755 1.367527 8.011138 8.550964 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900716 7.769914 1.475711 9.254222 9.142749 25 C 4.684832 4.171949 7.311838 5.296250 4.834839 26 C 9.124263 9.134443 2.510006 10.489528 10.501685 27 C 8.074000 7.529424 2.484058 9.380443 8.907531 28 C 10.313603 10.123245 3.780473 11.671554 11.503343 29 C 9.392819 8.694985 3.763681 10.681037 10.061433 30 C 10.435249 9.928398 4.269682 11.759944 11.305613 31 C 11.782999 11.147784 5.704832 13.092675 12.514532 32 H 2.751527 3.851420 4.310060 3.981733 4.821660 33 H 4.138268 4.472277 3.620158 5.461276 5.724230 34 H 2.923649 4.159916 4.699420 4.202539 5.157464 35 H 4.563973 3.834146 4.110214 5.585832 4.990170 36 H 3.375094 3.006843 5.356555 4.162106 3.855515 37 H 4.556885 4.632060 4.321599 5.525398 5.585754 38 H 3.997445 2.872092 4.913257 5.045398 4.186474 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413932 4.632981 7.091059 4.060351 5.146443 43 H 7.573001 8.317820 2.212377 8.918188 9.575198 44 H 5.569300 4.710972 8.037668 6.064279 5.265062 45 H 9.262123 9.535483 2.740314 10.628008 10.875576 46 H 7.297116 6.558671 2.673346 8.561390 7.928417 47 H 11.252924 11.158227 4.654763 12.618532 12.536043 48 H 9.718185 8.765727 4.630847 10.952551 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888201 0.000000 23 C 4.793371 8.844422 0.000000 24 C 7.843511 2.537864 9.783527 0.000000 25 C 2.091330 7.716207 5.337626 8.016056 0.000000 26 C 8.969226 3.031490 11.090754 1.400543 9.219354 27 C 7.912488 3.763496 9.721802 1.400290 7.723235 28 C 9.999777 4.411582 12.189339 2.421708 10.038473 29 C 9.060360 4.946474 10.952173 2.422041 8.678597 30 C 10.041767 5.207870 12.127888 2.794155 9.794214 31 C 11.273816 6.619062 13.399593 4.229327 10.874867 32 H 4.832757 4.221058 4.846768 5.693994 5.970479 33 H 3.238878 3.841741 6.110488 4.618076 3.884569 34 H 2.644492 4.519792 5.146227 5.958070 4.136263 35 H 6.343520 4.880741 5.735005 4.918802 6.513618 36 H 6.019835 5.791748 4.337321 6.413451 6.495769 37 H 6.910564 4.656928 5.955573 5.393407 7.551923 38 H 3.704534 5.656334 5.087187 5.589053 3.184293 39 H 4.595405 7.261742 3.369127 7.389946 4.182212 40 H 4.722694 8.516352 2.161401 9.973853 6.027010 41 H 5.583615 9.420757 2.144272 9.812070 5.308412 42 H 1.080324 6.936075 4.875507 8.214226 3.150689 43 H 7.627242 1.079887 9.814689 2.942652 8.520811 44 H 3.135597 8.553212 5.900971 8.606024 1.080414 45 H 9.184839 2.744477 11.344375 2.162215 9.659734 46 H 7.222674 4.025592 8.807577 2.146609 6.914246 47 H 10.899909 5.074693 13.184829 3.404348 11.001023 48 H 9.327752 5.884769 11.093449 3.405004 8.708070 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073725 7.527958 8.391102 33 H 5.758147 4.829177 6.832905 6.067834 6.966360 34 H 7.024218 6.363418 8.231554 7.673552 8.518265 35 H 6.212572 4.762650 7.163987 5.943225 7.049109 36 H 7.669862 6.423359 8.738993 7.662064 8.736748 37 H 6.492379 5.654774 7.606858 6.901395 7.786398 38 H 6.948542 5.178348 7.790325 6.254781 7.490014 39 H 8.782988 6.971434 9.664034 8.044325 9.336831 40 H 11.151142 10.207646 12.381900 11.535500 12.558992 41 H 11.193816 9.449401 12.122710 10.524675 11.819561 42 H 9.271605 8.449195 10.384328 9.654667 10.559002 43 H 2.929380 4.299327 4.257793 5.300011 5.282799 44 H 9.813088 8.162654 10.524932 8.998924 10.153800 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280779 3.311166 0.000000 34 H 9.882590 2.593375 1.778220 0.000000 35 H 8.298453 3.058451 4.284256 4.731333 0.000000 36 H 10.024463 2.492500 4.744052 4.530421 1.775871 37 H 9.105287 2.474293 4.898212 4.856638 1.774414 38 H 8.657070 4.034873 2.572961 3.479162 3.481821 39 H 10.487243 4.307466 4.508507 4.617104 3.520592 40 H 13.918438 4.511657 6.141411 4.677971 6.461230 41 H 12.964917 5.797726 6.571341 6.157236 5.546242 42 H 11.839281 4.756537 3.631923 2.540548 6.742441 43 H 6.622696 5.156362 4.672053 5.294025 5.938845 44 H 11.139292 6.907510 4.774857 5.187931 7.120440 45 H 4.583610 6.828085 6.012628 7.077008 6.644779 46 H 4.597284 5.590126 4.284255 5.828470 3.961210 47 H 2.675854 8.947500 7.747395 9.089523 8.164020 48 H 2.675816 8.060177 6.518648 8.176620 6.188577 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980327 4.815872 0.000000 39 H 3.153427 4.692142 2.393191 0.000000 40 H 4.969717 6.178757 6.022911 4.948357 0.000000 41 H 4.520724 6.287311 4.733352 2.493877 4.298097 42 H 6.245876 7.042963 4.521950 5.253647 4.319446 43 H 6.830306 5.623523 6.644819 8.319557 9.356138 44 H 7.183514 8.308046 3.708118 4.556738 6.825976 45 H 7.949671 6.654974 7.500385 9.294676 11.201850 46 H 5.632042 5.100511 4.219828 5.944615 9.440902 47 H 9.706853 8.492745 8.836563 10.724854 13.291614 48 H 7.932570 7.349176 6.310248 8.009607 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041444 0.000000 43 H 10.463959 7.607156 0.000000 44 H 5.538949 4.166622 9.360801 0.000000 45 H 11.637311 9.365327 2.295172 10.335202 0.000000 46 H 8.426306 7.828639 4.766028 7.323569 4.294959 47 H 13.175710 11.237855 4.714514 11.497748 2.454781 48 H 10.460253 10.015619 6.315941 8.905191 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969975722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548817472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2802 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3469 3239. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000003592 -0.000002315 2 9 0.000000408 -0.000002259 -0.000000414 3 9 -0.000000337 0.000002037 0.000000492 4 8 -0.000000212 0.000001769 0.000000661 5 7 0.000000344 -0.000000903 0.000003361 6 7 -0.000000002 -0.000000298 -0.000001659 7 7 0.000000051 0.000000614 0.000004161 8 7 0.000000248 -0.000000762 0.000005760 9 7 -0.000000417 0.000001926 -0.000000554 10 6 -0.000000120 0.000000214 0.000000162 11 6 0.000000017 -0.000000337 -0.000001711 12 6 0.000000175 -0.000001384 0.000001465 13 6 -0.000000123 0.000000660 0.000000246 14 6 -0.000000265 0.000001175 -0.000003111 15 6 0.000000287 -0.000001249 -0.000001918 16 6 0.000000012 -0.000000596 -0.000000033 17 6 -0.000000402 0.000002445 0.000000627 18 6 0.000000101 -0.000001670 -0.000001944 19 6 0.000000108 -0.000000148 0.000000086 20 6 -0.000000539 0.000002895 0.000000698 21 6 0.000000303 -0.000001729 0.000004226 22 6 0.000000508 -0.000003194 -0.000002079 23 6 -0.000000283 0.000001586 0.000000336 24 6 0.000000126 -0.000000753 -0.000001562 25 6 -0.000000024 0.000000569 0.000005547 26 6 0.000000322 -0.000001789 -0.000002006 27 6 -0.000000210 0.000000887 -0.000000852 28 6 0.000000135 -0.000001041 -0.000001611 29 6 -0.000000392 0.000001546 -0.000000687 30 6 -0.000000241 0.000000576 -0.000001005 31 6 0.000000026 0.000001437 -0.000000913 32 1 0.000000233 -0.000001428 -0.000002171 33 1 0.000000309 -0.000001521 0.000001584 34 1 0.000000506 -0.000002582 0.000001109 35 1 -0.000000421 0.000002173 -0.000002727 36 1 -0.000000358 0.000001784 -0.000003073 37 1 -0.000000250 0.000000701 -0.000004455 38 1 -0.000000250 0.000001783 0.000001958 39 1 -0.000000605 0.000003391 0.000000811 40 1 0.000000185 -0.000001169 -0.000000197 41 1 -0.000000725 0.000004251 0.000000956 42 1 0.000000625 -0.000002850 0.000003790 43 1 0.000000727 -0.000004419 -0.000002331 44 1 -0.000000140 0.000001637 0.000006614 45 1 0.000000469 -0.000003023 -0.000002631 46 1 -0.000000287 0.000001556 -0.000000494 47 1 0.000000278 -0.000001764 -0.000002150 48 1 -0.000000494 0.000002849 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000101 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -4.55D-13 DEPred=-2.63D-11 R= 1.73D-02 Trust test= 1.73D-02 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.72075030D-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: 0.51082 0.48918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.994885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700887 2.596249 2 9 0 -3.549672 -1.000753 1.766269 3 9 0 -6.991791 -0.957067 -1.399289 4 8 0 -0.814822 0.236776 -1.265389 5 7 0 -2.119577 2.019191 0.700777 6 7 0 1.555879 -1.052532 0.249817 7 7 0 -1.849180 2.725834 -0.421465 8 7 0 -3.659173 3.572166 0.623355 9 7 0 8.633505 0.989670 -1.670678 10 6 0 -1.514223 -0.222247 -0.134406 11 6 0 -0.878658 -1.580658 0.289013 12 6 0 -1.367555 0.817609 1.004274 13 6 0 -2.998774 -0.433038 -0.467701 14 6 0 -0.819000 -2.561786 -0.886268 15 6 0 0.489607 -1.408123 0.897897 16 6 0 -3.943029 -0.806595 0.487180 17 6 0 -3.470917 -0.247079 -1.766972 18 6 0 2.659173 -0.984098 1.074750 19 6 0 -5.286094 -0.988991 0.207893 20 6 0 -4.810049 -0.419436 -2.100332 21 6 0 -3.204242 2.529784 1.300479 22 6 0 2.417777 -1.300083 2.383188 23 6 0 -5.695329 -0.787491 -1.100854 24 6 0 3.954254 -0.573955 0.498319 25 6 0 -2.799539 3.644627 -0.422020 26 6 0 5.152423 -0.726646 1.207259 27 6 0 3.990778 -0.017041 -0.785941 28 6 0 6.357906 -0.324117 0.655495 29 6 0 5.190853 0.386990 -1.349298 30 6 0 6.380032 0.235809 -0.627374 31 6 0 7.626269 0.652438 -1.204467 32 1 0 -1.530052 -1.997431 1.061945 33 1 0 -0.313458 1.081788 1.108060 34 1 0 -1.735770 0.429440 1.952771 35 1 0 -0.160515 -2.178905 -1.666710 36 1 0 -1.815206 -2.714690 -1.308033 37 1 0 -0.436361 -3.526941 -0.546330 38 1 0 -1.012985 1.183523 -1.365888 39 1 0 -2.758179 0.034132 -2.532321 40 1 0 -5.982966 -1.275848 0.984914 41 1 0 -5.163928 -0.272643 -3.113427 42 1 0 -3.613667 2.120692 2.212682 43 1 0 3.102709 -1.306887 3.218041 44 1 0 -2.867079 4.390569 -1.200674 45 1 0 5.152884 -1.174197 2.194836 46 1 0 3.064537 0.097234 -1.336303 47 1 0 7.280870 -0.447138 1.210451 48 1 0 5.210548 0.819844 -2.343002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599730 4.266360 6.292705 0.000000 5 N 5.073780 3.507208 6.083327 2.957228 0.000000 6 N 2.560109 5.326251 8.705821 3.094897 4.811218 7 N 5.960532 4.643845 6.400496 2.824448 1.353472 8 N 7.159357 4.714852 5.975900 4.773103 2.188169 9 N 9.347973 12.814218 15.748439 9.486938 11.059498 10 C 3.851017 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106909 6.372568 2.392344 3.829927 12 C 3.663072 2.940869 6.368565 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419629 2.855128 14 C 3.920842 4.114529 6.398568 2.824128 5.019518 15 C 1.745011 4.151601 7.839122 3.014471 4.311981 16 C 5.234332 1.352219 3.588364 3.734407 3.369817 17 C 6.251443 3.613587 3.610516 2.746005 3.612739 18 C 2.534319 6.247258 9.963068 4.362961 5.656506 19 C 6.542721 2.333202 2.343813 4.864703 4.395329 20 C 7.400211 4.108172 2.353828 4.133955 4.586039 21 C 5.943033 3.577845 5.813123 4.189378 1.340465 22 C 1.715535 6.006716 10.147156 5.111140 5.868191 23 C 7.497854 3.587439 1.341132 4.989543 4.889718 24 C 3.981576 7.622254 11.115916 5.148984 6.607330 25 C 7.097808 5.189495 6.301240 4.032843 2.089274 26 C 4.705541 8.724338 12.422927 6.530711 7.789616 27 C 4.968967 8.021213 11.039777 4.836124 6.610069 28 C 6.079533 9.992585 13.521730 7.446639 8.795503 29 C 6.287215 9.382397 12.256664 6.008140 7.765905 30 C 6.759386 10.288714 13.447099 7.223087 8.785658 31 C 8.190408 11.681607 14.707690 8.451538 10.023945 32 H 2.775224 2.359725 6.080348 3.304500 4.075688 33 H 3.334302 3.904267 7.419155 2.568788 2.075252 34 H 3.346359 2.317429 6.386272 3.352882 2.059637 35 H 4.388042 4.965860 6.944835 2.534697 5.202589 36 H 4.787518 3.923937 5.467596 3.116687 5.151465 37 H 3.827487 4.628439 7.092635 3.850435 5.928582 38 H 5.212853 4.584348 6.350540 0.972470 2.488774 39 H 6.458631 4.491694 4.493296 2.328694 3.847232 40 H 6.949120 2.570430 2.608404 5.836232 5.085646 41 H 8.353040 5.191088 2.597650 4.752838 5.391542 42 H 5.823243 3.153855 5.825003 4.845581 2.128019 43 H 2.452409 6.815829 11.105901 6.150698 6.683687 44 H 8.043800 6.191529 6.756471 4.633567 3.130130 45 H 4.439174 8.714828 12.667203 7.041131 8.081994 46 H 4.898318 7.387780 10.111640 3.882516 5.892254 47 H 6.780115 10.858916 14.518251 8.493395 9.731955 48 H 7.108275 9.845920 12.367097 6.148683 8.027064 6 7 8 9 10 6 N 0.000000 7 N 5.130408 0.000000 8 N 6.980267 2.254773 0.000000 9 N 7.612600 10.698667 12.768783 0.000000 10 C 3.203517 2.980902 4.424091 10.334663 0.000000 11 C 2.491470 4.471304 5.864695 10.046304 1.558366 12 C 3.551492 2.430230 3.603360 10.354041 1.549000 13 C 4.652254 3.361870 4.203354 11.780542 1.536038 14 C 3.034565 5.407054 6.926104 10.128079 2.553835 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509520 4.205697 4.390065 12.886121 2.574283 17 C 5.475844 3.643985 4.509516 12.167821 2.548439 18 C 1.379295 6.027230 7.802872 6.864821 4.411316 19 C 6.842396 5.099842 4.860415 14.184476 3.864204 20 C 6.815354 4.634443 4.967482 13.524028 3.842684 21 C 6.049432 2.199937 1.323639 12.301707 3.533940 22 C 2.314179 6.502385 7.985308 7.766085 4.791725 23 C 7.380689 5.253369 5.111305 14.449861 4.328415 24 C 2.458250 6.739025 8.670076 5.389328 5.516183 25 C 6.440833 1.321879 1.355371 11.803493 4.085031 26 C 3.736044 7.974635 9.821657 4.831790 6.818991 27 C 2.841439 6.462300 8.566813 4.832301 5.547220 28 C 4.873873 8.821469 10.748206 3.509340 7.912315 29 C 4.224031 7.476171 9.610394 3.509752 6.841431 30 C 5.069689 8.600148 10.652758 2.595174 7.922884 31 C 6.470819 9.731196 11.799447 1.160001 9.244387 32 H 3.327965 4.961006 5.978790 10.940196 2.140744 33 H 2.964173 2.720437 4.198897 9.368992 2.164732 34 H 3.991396 3.305040 3.917086 10.998414 2.197746 35 H 2.808523 5.334668 7.110543 9.347442 2.830016 36 H 4.068646 5.512391 6.830449 11.091860 2.771329 37 H 3.274992 6.411618 7.883655 10.194430 3.500353 38 H 3.769550 1.992456 4.082281 9.653251 1.934936 39 H 5.247116 3.539385 4.825740 11.464116 2.713513 40 H 7.577890 5.922799 5.388319 15.027507 4.725740 41 H 7.554828 5.217765 5.568697 13.929972 4.711417 42 H 6.375453 3.227746 2.152861 12.897788 3.925029 43 H 3.356744 7.350513 8.732732 7.730683 5.807874 44 H 7.161971 2.101102 2.150413 12.002103 4.923944 45 H 4.091008 8.431143 10.131627 5.633759 7.126141 46 H 2.472608 5.647219 7.818164 5.649925 4.744646 47 H 5.836509 9.802485 11.669791 3.492126 8.900161 48 H 4.856451 7.560745 9.749180 3.492491 7.154467 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088445 1.393901 3.837527 4.492080 17 C 3.567255 3.638337 1.394849 3.628522 4.912769 18 C 3.672808 4.411990 5.890263 4.293294 2.217677 19 C 4.447711 4.387821 2.448947 4.860638 5.831852 20 C 4.744812 4.797877 2.438521 4.689572 6.168730 21 C 4.829817 2.528380 3.456442 6.032854 5.414214 22 C 3.915454 4.551347 6.182101 4.770531 2.436309 23 C 5.075545 5.073218 2.792477 5.193530 6.529443 24 C 4.941083 5.523956 7.021229 5.352803 3.585983 25 C 5.612393 3.475187 4.082785 6.531281 6.171787 26 C 6.160069 6.703434 8.326687 6.588511 4.722496 27 C 5.226073 5.710800 7.009150 5.442404 4.126575 28 C 7.353984 7.817156 9.424485 7.674124 5.972501 29 C 6.587463 6.981221 8.277660 6.710291 5.511264 30 C 7.538429 7.938883 9.403981 7.727847 6.302862 31 C 8.919136 9.262541 10.705728 9.041849 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184321 2.624641 34 H 2.746493 1.088993 2.863169 4.224694 3.072735 35 H 2.167598 4.191681 3.541382 1.090545 2.755717 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726279 38 H 3.224506 2.424310 2.713552 3.780873 3.754882 39 H 3.755006 3.880100 2.130443 3.634377 4.939090 40 H 5.160537 5.068033 3.424298 5.641055 6.474509 41 H 5.625925 5.705835 3.422496 5.392477 7.024421 42 H 4.988063 2.864140 3.752877 6.272102 5.569386 43 H 4.950297 5.421946 7.181671 5.813770 3.495943 44 H 6.467499 4.458298 4.880756 7.254566 7.021124 45 H 6.338523 6.921044 8.607436 6.861633 4.845919 46 H 4.583205 5.063663 6.148122 4.728084 3.726663 47 H 8.289259 8.742845 10.415732 8.629939 6.866035 48 H 7.054669 7.380765 8.513486 7.064909 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512646 4.146243 6.839442 4.231976 4.779333 22 C 6.655692 7.280753 1.367527 8.011137 8.550963 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900716 7.769913 1.475711 9.254222 9.142749 25 C 4.684826 4.171933 7.311837 5.296240 4.834821 26 C 9.124261 9.134442 2.510007 10.489527 10.501685 27 C 8.074003 7.529425 2.484058 9.380445 8.907531 28 C 10.313602 10.123243 3.780473 11.671553 11.503343 29 C 9.392822 8.694985 3.763681 10.681039 10.061432 30 C 10.435249 9.928397 4.269683 11.759944 11.305612 31 C 11.783000 11.147783 5.704832 13.092675 12.514531 32 H 2.751527 3.851423 4.310060 3.981734 4.821664 33 H 4.138269 4.472275 3.620156 5.461276 5.724228 34 H 2.923651 4.159916 4.699419 4.202540 5.157464 35 H 4.563977 3.834158 4.110208 5.585838 4.990183 36 H 3.375092 3.006844 5.356554 4.162107 3.855517 37 H 4.556879 4.632062 4.321606 5.525392 5.585755 38 H 3.997447 2.872093 4.913252 5.045399 4.186475 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413920 4.632965 7.091061 4.060334 5.146423 43 H 7.572999 8.317818 2.212377 8.918186 9.575197 44 H 5.569294 4.710955 8.037666 6.064269 5.265042 45 H 9.262119 9.535482 2.740315 10.628005 10.875577 46 H 7.297121 6.558673 2.673345 8.561394 7.928417 47 H 11.252921 11.158225 4.654763 12.618530 12.536043 48 H 9.718189 8.765727 4.630847 10.952554 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793352 8.844422 0.000000 24 C 7.843515 2.537864 9.783527 0.000000 25 C 2.091330 7.716200 5.337611 8.016058 0.000000 26 C 8.969218 3.031489 11.090753 1.400543 9.219343 27 C 7.912508 3.763497 9.721802 1.400290 7.723255 28 C 9.999772 4.411581 12.189338 2.421708 10.038465 29 C 9.060381 4.946476 10.952173 2.422041 8.678618 30 C 10.041776 5.207870 12.127888 2.794155 9.794220 31 C 11.273826 6.619063 13.399593 4.229327 10.874874 32 H 4.832751 4.221058 4.846771 5.693994 5.970475 33 H 3.238882 3.841732 6.110486 4.618076 3.884571 34 H 2.644493 4.519785 5.146228 5.958070 4.136263 35 H 6.343519 4.880737 5.735014 4.918794 6.513618 36 H 6.019823 5.791751 4.337323 6.413448 6.495756 37 H 6.910557 4.656939 5.955572 5.393414 7.551918 38 H 3.704530 5.656324 5.087188 5.589048 3.184289 39 H 4.595389 7.261741 3.369126 7.389946 4.182195 40 H 4.722682 8.516352 2.161401 9.973854 6.027002 41 H 5.583594 9.420757 2.144272 9.812070 5.308391 42 H 1.080324 6.936072 4.875487 8.214231 3.150689 43 H 7.627236 1.079887 9.814688 2.942653 8.520802 44 H 3.135597 8.553204 5.900955 8.606025 1.080414 45 H 9.184820 2.744473 11.344375 2.162216 9.659712 46 H 7.222708 4.025595 8.807578 2.146609 6.914282 47 H 10.899897 5.074692 13.184829 3.404349 11.001007 48 H 9.327784 5.884772 11.093449 3.405004 8.708104 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527956 8.391102 33 H 5.758135 4.829194 6.832897 6.067849 6.966363 34 H 7.024209 6.363430 8.231547 7.673563 8.518268 35 H 6.212573 4.762631 7.163986 5.943207 7.049101 36 H 7.669867 6.423344 8.738996 7.662049 8.736742 37 H 6.492398 5.654766 7.606874 6.901388 7.786403 38 H 6.948532 5.178353 7.790316 6.254786 7.490012 39 H 8.782987 6.971433 9.664033 8.044325 9.336830 40 H 11.151141 10.207649 12.381900 11.535502 12.558993 41 H 11.193817 9.449400 12.122709 10.524674 11.819559 42 H 9.271599 8.449215 10.384325 9.654688 10.559012 43 H 2.929377 4.299331 4.257792 5.300015 5.282800 44 H 9.813076 8.162674 10.524923 8.998945 10.153806 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280783 3.311165 0.000000 34 H 9.882593 2.593374 1.778220 0.000000 35 H 8.298444 3.058451 4.284257 4.731335 0.000000 36 H 10.024456 2.492503 4.744049 4.530420 1.775871 37 H 9.105292 2.474290 4.898214 4.856637 1.774414 38 H 8.657068 4.034873 2.572957 3.479161 3.481827 39 H 10.487242 4.307469 4.508505 4.617103 3.520606 40 H 13.918439 4.511658 6.141412 4.677973 6.461234 41 H 12.964915 5.797730 6.571339 6.157236 5.546256 42 H 11.839292 4.756531 3.631927 2.540549 6.742439 43 H 6.622698 5.156362 4.672043 5.294017 5.938841 44 H 11.139299 6.907505 4.774858 5.187931 7.120440 45 H 4.583610 6.828088 6.012607 7.076991 6.644787 46 H 4.597284 5.590122 4.284286 5.828492 3.961179 47 H 2.675855 8.947503 7.747381 9.089511 8.164024 48 H 2.675816 8.060173 6.518672 8.176639 6.188553 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815874 0.000000 39 H 3.153427 4.692147 2.393191 0.000000 40 H 4.969717 6.178750 6.022913 4.948357 0.000000 41 H 4.520727 6.287315 4.733353 2.493877 4.298097 42 H 6.245864 7.042953 4.521947 5.253632 4.319431 43 H 6.830310 5.623534 6.644809 8.319555 9.356137 44 H 7.183500 8.308040 3.708114 4.556719 6.825967 45 H 7.949685 6.655002 7.500370 9.294675 11.201848 46 H 5.632017 5.100490 4.219845 5.944616 9.440906 47 H 9.706861 8.492768 8.836550 10.724852 13.291612 48 H 7.932548 7.349160 6.310260 8.009606 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041424 0.000000 43 H 10.463958 7.607151 0.000000 44 H 5.538925 4.166622 9.360792 0.000000 45 H 11.637313 9.365310 2.295163 10.335179 0.000000 46 H 8.426305 7.828671 4.766032 7.323606 4.294959 47 H 13.175711 11.237845 4.714511 11.497731 2.454781 48 H 10.460250 10.015650 6.315946 8.905227 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976304180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555145522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2900 1144. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000003513 -0.000002301 2 9 0.000000401 -0.000002264 -0.000000329 3 9 -0.000000381 0.000002013 0.000000453 4 8 -0.000000332 0.000001637 0.000000617 5 7 0.000000070 -0.000000869 0.000003304 6 7 -0.000000140 -0.000000406 -0.000001635 7 7 -0.000000148 0.000000466 0.000004134 8 7 0.000000388 -0.000000685 0.000005794 9 7 -0.000000322 0.000001948 -0.000000587 10 6 -0.000000026 0.000000206 0.000000204 11 6 0.000000005 -0.000000377 -0.000001788 12 6 0.000000301 -0.000001393 0.000001499 13 6 -0.000000112 0.000000671 0.000000375 14 6 -0.000000273 0.000001216 -0.000003064 15 6 0.000000258 -0.000001190 -0.000001984 16 6 0.000000218 -0.000000492 -0.000000149 17 6 -0.000000427 0.000002384 0.000000553 18 6 0.000000294 -0.000001537 -0.000001725 19 6 -0.000000102 -0.000000155 -0.000000068 20 6 -0.000000441 0.000002890 0.000000653 21 6 0.000000441 -0.000001716 0.000004277 22 6 0.000000491 -0.000003322 -0.000002156 23 6 -0.000000223 0.000001566 0.000000551 24 6 0.000000116 -0.000000831 -0.000001589 25 6 0.000000058 0.000000664 0.000005536 26 6 0.000000313 -0.000001818 -0.000002062 27 6 -0.000000157 0.000000944 -0.000000824 28 6 0.000000175 -0.000001087 -0.000002048 29 6 -0.000000144 0.000001694 -0.000000480 30 6 -0.000000054 0.000000619 -0.000001035 31 6 -0.000000471 0.000001295 -0.000000711 32 1 0.000000199 -0.000001436 -0.000002166 33 1 0.000000309 -0.000001484 0.000001641 34 1 0.000000458 -0.000002561 0.000001092 35 1 -0.000000455 0.000002180 -0.000002746 36 1 -0.000000378 0.000001742 -0.000003077 37 1 -0.000000203 0.000000698 -0.000004480 38 1 -0.000000267 0.000001814 0.000001914 39 1 -0.000000579 0.000003406 0.000000800 40 1 0.000000223 -0.000001155 -0.000000169 41 1 -0.000000712 0.000004235 0.000000959 42 1 0.000000596 -0.000002871 0.000003773 43 1 0.000000725 -0.000004412 -0.000002342 44 1 -0.000000157 0.000001658 0.000006633 45 1 0.000000491 -0.000003172 -0.000002652 46 1 -0.000000345 0.000001730 -0.000000451 47 1 0.000000255 -0.000001922 -0.000002194 48 1 -0.000000543 0.000002996 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 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 0.000000536 RMS 0.000000113 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -2.50D-11 DEPred=-3.99D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.40591174D-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= 2.70540819D-03 Quartic linear search produced a step of -0.24849. Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 -0.00000 0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 -0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 -0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 -0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 -0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 -0.00000 -0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 0.00000 -0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 -0.00000 0.00000 0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 -0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 -0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 -0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 -0.00000 0.00000 -0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 0.00000 -0.00000 0.00000 -0.00000 2.12089 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 -0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 -0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 -0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 -0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 -0.00000 0.00000 0.00000 3.12250 D5 -2.84334 -0.00000 -0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 -0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 0.00000 -0.00000 0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 -0.00001 -0.00000 3.03745 D9 0.00980 0.00000 -0.00000 0.00000 0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02789 D11 1.05851 0.00000 0.00000 -0.00000 -0.00000 1.05851 D12 3.12159 0.00000 0.00000 -0.00000 -0.00000 3.12159 D13 1.97349 0.00000 0.00000 -0.00001 -0.00000 1.97348 D14 -2.22330 0.00000 0.00000 -0.00001 -0.00001 -2.22330 D15 -0.16022 0.00000 0.00000 -0.00001 -0.00001 -0.16022 D16 -0.01597 -0.00000 0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 0.00000 -0.00000 0.00000 0.00000 3.13219 D18 -3.02904 -0.00000 -0.00000 0.00001 0.00000 -3.02904 D19 0.11911 -0.00000 -0.00000 0.00001 0.00001 0.11912 D20 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D21 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13791 D22 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D23 -3.12641 0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D25 3.13555 -0.00000 0.00000 -0.00000 -0.00000 3.13554 D26 0.01435 0.00000 -0.00000 0.00000 0.00000 0.01435 D27 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D30 -0.92145 0.00000 0.00000 0.00001 0.00001 -0.92144 D31 1.25031 0.00000 0.00000 0.00001 0.00001 1.25032 D32 -2.98724 0.00000 0.00000 0.00001 0.00001 -2.98722 D33 -2.99227 0.00000 0.00000 0.00001 0.00001 -2.99226 D34 -0.82051 0.00000 0.00000 0.00001 0.00001 -0.82050 D35 1.22513 0.00000 0.00000 0.00001 0.00001 1.22514 D36 1.17458 -0.00000 0.00000 0.00001 0.00001 1.17459 D37 -2.93685 -0.00000 0.00000 0.00001 0.00001 -2.93684 D38 -0.89120 0.00000 0.00000 0.00001 0.00001 -0.89119 D39 1.23003 -0.00000 -0.00000 0.00000 0.00000 1.23003 D40 -0.85412 0.00000 -0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 0.00000 -0.00000 0.00000 0.00000 -2.96133 D42 -2.99834 -0.00000 -0.00000 0.00000 0.00000 -2.99834 D43 1.20069 0.00000 -0.00000 0.00000 0.00000 1.20069 D44 -0.90652 -0.00000 -0.00000 0.00000 0.00000 -0.90651 D45 -0.88812 -0.00000 -0.00000 0.00000 0.00000 -0.88812 D46 -2.97227 -0.00000 -0.00000 0.00000 0.00000 -2.97227 D47 1.20371 -0.00000 -0.00000 0.00000 0.00000 1.20371 D48 -3.07179 0.00000 0.00000 0.00001 0.00001 -3.07178 D49 0.06330 0.00000 0.00000 0.00001 0.00001 0.06330 D50 1.14850 0.00000 0.00000 0.00001 0.00001 1.14851 D51 -1.99959 0.00000 0.00000 0.00001 0.00001 -1.99959 D52 -0.97020 -0.00000 0.00000 0.00001 0.00001 -0.97019 D53 2.16489 0.00000 0.00000 0.00001 0.00001 2.16490 D54 1.11856 0.00000 -0.00000 0.00003 0.00002 1.11859 D55 -0.98383 0.00000 -0.00000 0.00003 0.00002 -0.98381 D56 -3.07148 0.00000 -0.00000 0.00003 0.00002 -3.07146 D57 -1.07260 -0.00000 -0.00000 0.00003 0.00002 -1.07258 D58 3.10819 -0.00000 -0.00000 0.00003 0.00002 3.10821 D59 1.02054 -0.00000 -0.00000 0.00003 0.00002 1.02056 D60 -3.12418 0.00000 -0.00000 0.00003 0.00003 -3.12415 D61 1.05661 0.00000 -0.00000 0.00003 0.00003 1.05664 D62 -1.03104 0.00000 -0.00000 0.00003 0.00003 -1.03101 D63 1.92994 0.00000 0.00000 0.00001 0.00001 1.92996 D64 -1.22240 0.00000 0.00000 0.00001 0.00001 -1.22239 D65 -2.17094 0.00000 0.00000 0.00001 0.00001 -2.17093 D66 0.95990 0.00000 0.00000 0.00001 0.00001 0.95992 D67 -0.10480 0.00000 0.00000 0.00001 0.00001 -0.10478 D68 3.02605 0.00000 0.00000 0.00001 0.00001 3.02606 D69 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D70 3.13083 0.00000 0.00000 0.00000 0.00000 3.13083 D71 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00452 0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13273 -0.00000 -0.00000 -0.00000 -0.00000 -3.13273 D74 0.01629 -0.00000 -0.00000 0.00000 -0.00000 0.01629 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13719 0.00000 -0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92626 0.00000 0.00000 -0.00001 -0.00000 -2.92626 D90 0.21696 0.00000 0.00000 -0.00001 -0.00000 0.21696 D91 0.22999 0.00000 0.00000 -0.00001 -0.00000 0.22998 D92 -2.90998 0.00000 0.00000 -0.00000 0.00000 -2.90998 D93 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 -0.00000 0.00000 -0.00000 0.00931 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 0.00000 0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00320 -0.00000 -0.00000 0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.575866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700921 2.596239 2 9 0 -3.549664 -1.000724 1.766281 3 9 0 -6.991803 -0.957057 -1.399256 4 8 0 -0.814829 0.236760 -1.265408 5 7 0 -2.119558 2.019192 0.700762 6 7 0 1.555875 -1.052534 0.249815 7 7 0 -1.849169 2.725827 -0.421488 8 7 0 -3.659151 3.572171 0.623343 9 7 0 8.633496 0.989715 -1.670650 10 6 0 -1.514222 -0.222253 -0.134416 11 6 0 -0.878661 -1.580666 0.289005 12 6 0 -1.367538 0.817608 1.004256 13 6 0 -2.998777 -0.433039 -0.467699 14 6 0 -0.819003 -2.561794 -0.886277 15 6 0 0.489604 -1.408135 0.897891 16 6 0 -3.943028 -0.806579 0.487193 17 6 0 -3.470927 -0.247093 -1.766968 18 6 0 2.659170 -0.984111 1.074747 19 6 0 -5.286095 -0.988970 0.207917 20 6 0 -4.810062 -0.419447 -2.100319 21 6 0 -3.204218 2.529791 1.300468 22 6 0 2.417775 -1.300115 2.383182 23 6 0 -5.695337 -0.787485 -1.100831 24 6 0 3.954249 -0.573957 0.498322 25 6 0 -2.799525 3.644624 -0.422040 26 6 0 5.152419 -0.726655 1.207261 27 6 0 3.990772 -0.017024 -0.785930 28 6 0 6.357901 -0.324115 0.655502 29 6 0 5.190846 0.387019 -1.349280 30 6 0 6.380025 0.235830 -0.627359 31 6 0 7.626260 0.652472 -1.204445 32 1 0 -1.530056 -1.997438 1.061936 33 1 0 -0.313439 1.081783 1.108030 34 1 0 -1.735745 0.429446 1.952760 35 1 0 -0.160498 -2.178926 -1.666707 36 1 0 -1.815206 -2.714676 -1.308059 37 1 0 -0.436391 -3.526958 -0.546333 38 1 0 -1.012989 1.183506 -1.365911 39 1 0 -2.758191 0.034104 -2.532325 40 1 0 -5.982965 -1.275814 0.984945 41 1 0 -5.163945 -0.272666 -3.113413 42 1 0 -3.613636 2.120706 2.212678 43 1 0 3.102708 -1.306931 3.218034 44 1 0 -2.867070 4.390561 -1.200697 45 1 0 5.152881 -1.174221 2.194831 46 1 0 3.064531 0.097256 -1.336290 47 1 0 7.280865 -0.447142 1.210456 48 1 0 5.210540 0.819888 -2.342978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447635 0.000000 3 F 8.755579 4.676628 0.000000 4 O 4.599746 4.266360 6.292703 0.000000 5 N 5.073795 3.507197 6.083330 2.957229 0.000000 6 N 2.560109 5.326245 8.705822 3.094901 4.811201 7 N 5.960552 4.643835 6.400496 2.824450 1.353472 8 N 7.159370 4.714834 5.975899 4.773103 2.188169 9 N 9.347972 12.814200 15.748445 9.486939 11.059456 10 C 3.851026 2.891659 5.669537 1.406765 2.467394 11 C 2.834447 3.106917 6.372567 2.392343 3.829927 12 C 3.663087 2.940865 6.368568 2.407124 1.449637 13 C 5.014884 2.369897 4.133600 2.419628 2.855129 14 C 3.920836 4.114549 6.398576 2.824121 5.019518 15 C 1.745011 4.151599 7.839119 3.014479 4.311978 16 C 5.234328 1.352218 3.588364 3.734406 3.369813 17 C 6.251443 3.613587 3.610516 2.746003 3.612747 18 C 2.534319 6.247248 9.963066 4.362971 5.656495 19 C 6.542714 2.333202 2.343813 4.864702 4.395327 20 C 7.400208 4.108172 2.353828 4.133953 4.586047 21 C 5.943044 3.577827 5.813124 4.189378 1.340465 22 C 1.715536 6.006707 10.147151 5.111156 5.868196 23 C 7.497847 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622242 11.115917 5.148991 6.607310 25 C 7.097826 5.189481 6.301238 4.032843 2.089274 26 C 4.705541 8.724326 12.422927 6.530720 7.789600 27 C 4.968967 8.021199 11.039782 4.836126 6.610035 28 C 6.079533 9.992571 13.521732 7.446646 8.795479 29 C 6.287215 9.382381 12.256670 6.008140 7.765866 30 C 6.759385 10.288698 13.447103 7.223090 8.785624 31 C 8.190408 11.681591 14.707695 8.451540 10.023907 32 H 2.775222 2.359736 6.080340 3.304500 4.075693 33 H 3.334328 3.904265 7.419157 2.568786 2.075252 34 H 3.346364 2.317426 6.386278 3.352882 2.059637 35 H 4.388022 4.965885 6.944870 2.534704 5.202597 36 H 4.787520 3.923971 5.467604 3.116656 5.151456 37 H 3.827482 4.628446 7.092622 3.850436 5.928581 38 H 5.212872 4.584344 6.350538 0.972470 2.488775 39 H 6.458633 4.491694 4.493297 2.328692 3.847243 40 H 6.949111 2.570430 2.608404 5.836231 5.085641 41 H 8.353037 5.191088 2.597650 4.752836 5.391553 42 H 5.823248 3.153836 5.825006 4.845581 2.128019 43 H 2.452409 6.815820 11.105895 6.150717 6.683697 44 H 8.043820 6.191515 6.756468 4.633568 3.130130 45 H 4.439174 8.714818 12.667200 7.041142 8.081986 46 H 4.898318 7.387766 10.111646 3.882514 5.892214 47 H 6.780115 10.858902 14.518252 8.493402 9.731934 48 H 7.108275 9.845903 12.367106 6.148680 8.027018 6 7 8 9 10 6 N 0.000000 7 N 5.130398 0.000000 8 N 6.980251 2.254773 0.000000 9 N 7.612601 10.698633 12.768737 0.000000 10 C 3.203512 2.980903 4.424090 10.334653 0.000000 11 C 2.491470 4.471305 5.864693 10.046305 1.558366 12 C 3.551472 2.430230 3.603359 10.354006 1.549000 13 C 4.652253 3.361870 4.203352 11.780539 1.536038 14 C 3.034570 5.407051 6.926103 10.128090 2.553835 15 C 1.297454 4.929529 6.487756 8.869615 2.547016 16 C 5.509516 4.205691 4.390054 12.886113 2.574283 17 C 5.475846 3.643991 4.509522 12.167827 2.548439 18 C 1.379295 6.027228 7.802861 6.864821 4.411315 19 C 6.842394 5.099837 4.860404 14.184471 3.864204 20 C 6.815356 4.634448 4.967488 13.524037 3.842684 21 C 6.049413 2.199937 1.323639 12.301660 3.533939 22 C 2.314179 6.502399 7.985313 7.766084 4.791731 23 C 7.380689 5.253369 5.111304 14.449865 4.328415 24 C 2.458250 6.739013 8.670056 5.389328 5.516179 25 C 6.440822 1.321879 1.355371 11.803455 4.085030 26 C 3.736044 7.974628 9.821641 4.831790 6.818989 27 C 2.841439 6.462272 8.566778 4.832301 5.547211 28 C 4.873873 8.821454 10.748182 3.509340 7.912311 29 C 4.224031 7.476138 9.610353 3.509752 6.841421 30 C 5.069689 8.600122 10.652722 2.595174 7.922877 31 C 6.470819 9.731165 11.799405 1.160001 9.244378 32 H 3.327966 4.961009 5.978791 10.940197 2.140744 33 H 2.964148 2.720436 4.198898 9.368948 2.164731 34 H 3.991372 3.305040 3.917086 10.998371 2.197746 35 H 2.808513 5.334677 7.110556 9.347439 2.830027 36 H 4.068645 5.512372 6.830438 11.091860 2.771318 37 H 3.275019 6.411618 7.883651 10.194473 3.500352 38 H 3.769550 1.992457 4.082281 9.653242 1.934936 39 H 5.247118 3.539396 4.825752 11.464127 2.713512 40 H 7.577887 5.922791 5.388304 15.027499 4.725740 41 H 7.554832 5.217774 5.568708 13.929988 4.711417 42 H 6.375431 3.227746 2.152860 12.897737 3.925028 43 H 3.356744 7.350533 8.732742 7.730681 5.807881 44 H 7.161963 2.101102 2.150413 12.002068 4.923943 45 H 4.091008 8.431145 10.131619 5.633759 7.126142 46 H 2.472608 5.647184 7.818125 5.649925 4.744635 47 H 5.836510 9.802473 11.669769 3.492126 8.900158 48 H 4.856451 7.560702 9.749130 3.492491 7.154455 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910928 3.075422 0.000000 15 C 1.507534 2.900728 3.870975 2.495322 0.000000 16 C 3.166833 3.088444 1.393901 3.837541 4.492078 17 C 3.567251 3.638340 1.394849 3.628520 4.912769 18 C 3.672808 4.411977 5.890262 4.293295 2.217677 19 C 4.447713 4.387821 2.448947 4.860653 5.831849 20 C 4.744808 4.797880 2.438521 4.689573 6.168729 21 C 4.829816 2.528380 3.456440 6.032854 5.414208 22 C 3.915454 4.551350 6.182102 4.770527 2.436310 23 C 5.075544 5.073220 2.792477 5.193538 6.529440 24 C 4.941083 5.523934 7.021227 5.352808 3.585983 25 C 5.612393 3.475187 4.082783 6.531278 6.171787 26 C 6.160069 6.703417 8.326686 6.588514 4.722496 27 C 5.226074 5.710768 7.009147 5.442414 4.126575 28 C 7.353984 7.817133 9.424483 7.674128 5.972501 29 C 6.587464 6.981185 8.277657 6.710303 5.511265 30 C 7.538429 7.938852 9.403979 7.727856 6.302862 31 C 8.919136 9.262508 10.705725 9.041859 7.719960 32 H 1.093361 2.820322 2.635198 2.149332 2.110264 33 H 2.842342 1.091642 3.462462 4.184316 2.624638 34 H 2.746493 1.088993 2.863172 4.224696 3.072724 35 H 2.167598 4.191683 3.541408 1.090545 2.755705 36 H 2.171108 4.245496 2.704240 1.092562 3.447522 37 H 2.163665 4.706019 4.018002 1.092473 2.726290 38 H 3.224506 2.424311 2.713551 3.780866 3.754888 39 H 3.754999 3.880103 2.130443 3.634365 4.939089 40 H 5.160541 5.068032 3.424298 5.641073 6.474506 41 H 5.625920 5.705840 3.422496 5.392473 7.024419 42 H 4.988061 2.864141 3.752876 6.272104 5.569377 43 H 4.950297 5.421953 7.181673 5.813765 3.495943 44 H 6.467498 4.458297 4.880753 7.254563 7.021126 45 H 6.338523 6.921034 8.607436 6.861631 4.845918 46 H 4.583205 5.063625 6.148119 4.728096 3.726663 47 H 8.289259 8.742825 10.415731 8.629942 6.866035 48 H 7.054669 7.380725 8.513482 7.064923 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796810 0.000000 19 C 1.383869 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512637 4.146249 6.839427 4.231969 4.779340 22 C 6.655687 7.280757 1.367527 8.011131 8.550964 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900710 7.769918 1.475711 9.254218 9.142754 25 C 4.684817 4.171938 7.311833 5.296231 4.834826 26 C 9.124255 9.134446 2.510007 10.489522 10.501689 27 C 8.073997 7.529431 2.484058 9.380442 8.907538 28 C 10.313595 10.123248 3.780473 11.671548 11.503349 29 C 9.392814 8.694991 3.763681 10.681035 10.061441 30 C 10.435242 9.928403 4.269683 11.759940 11.305620 31 C 11.782992 11.147790 5.704832 13.092671 12.514540 32 H 2.751528 3.851413 4.310059 3.981731 4.821654 33 H 4.138268 4.472276 3.620142 5.461276 5.724230 34 H 2.923652 4.159921 4.699396 4.202543 5.157469 35 H 4.564006 3.834185 4.110192 5.585871 4.990213 36 H 3.375113 3.006822 5.356553 4.162129 3.855504 37 H 4.556878 4.632049 4.321628 5.525388 5.585740 38 H 3.997444 2.872093 4.913260 5.045397 4.186475 39 H 3.350832 1.082975 6.587528 3.865994 2.145347 40 H 2.151576 3.865440 8.647522 1.082441 3.409973 41 H 3.839279 2.163303 8.902133 3.399889 1.083115 42 H 3.413912 4.632971 7.091041 4.060329 5.146430 43 H 7.572994 8.317823 2.212377 8.918179 9.575198 44 H 5.569284 4.710960 8.037666 6.064259 5.265047 45 H 9.262114 9.535485 2.740315 10.628000 10.875579 46 H 7.297115 6.558679 2.673345 8.561391 7.928425 47 H 11.252914 11.158230 4.654763 12.618524 12.536048 48 H 9.718182 8.765734 4.630847 10.952551 10.099866 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793353 8.844418 0.000000 24 C 7.843491 2.537864 9.783527 0.000000 25 C 2.091330 7.716212 5.337609 8.016044 0.000000 26 C 8.969197 3.031489 11.090753 1.400543 9.219334 27 C 7.912472 3.763498 9.721805 1.400290 7.723226 28 C 9.999744 4.411581 12.189339 2.421708 10.038448 29 C 9.060339 4.946476 10.952177 2.422041 8.678583 30 C 10.041737 5.207870 12.127891 2.794155 9.794191 31 C 11.273782 6.619062 13.399596 4.229327 10.874839 32 H 4.832754 4.221057 4.846763 5.693994 5.970477 33 H 3.238883 3.841742 6.110488 4.618050 3.884571 34 H 2.644493 4.519776 5.146233 5.958040 4.136263 35 H 6.343530 4.880717 5.735048 4.918782 6.513631 36 H 6.019817 5.791750 4.337330 6.413447 6.495738 37 H 6.910553 4.656947 5.955560 5.393444 7.551916 38 H 3.704530 5.656343 5.087186 5.589052 3.184290 39 H 4.595399 7.261748 3.369127 7.389954 4.182208 40 H 4.722671 8.516342 2.161401 9.973847 6.026989 41 H 5.583605 9.420759 2.144272 9.812078 5.308402 42 H 1.080324 6.936066 4.875489 8.214202 3.150689 43 H 7.627241 1.079887 9.814684 2.942653 8.520820 44 H 3.135597 8.553220 5.900952 8.606016 1.080414 45 H 9.184807 2.744473 11.344373 2.162215 9.659712 46 H 7.222667 4.025595 8.807582 2.146609 6.914248 47 H 10.899871 5.074691 13.184829 3.404348 11.000993 48 H 9.327734 5.884771 11.093455 3.405004 8.708058 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758115 4.829150 6.832870 6.067802 6.966324 34 H 7.024183 6.363392 8.231515 7.673522 8.518229 35 H 6.212556 4.762628 7.163972 5.943207 7.049094 36 H 7.669866 6.423343 8.738995 7.662048 8.736742 37 H 6.492425 5.654805 7.606906 6.901430 7.786442 38 H 6.948538 5.178347 7.790318 6.254777 7.490007 39 H 8.782995 6.971443 9.664041 8.044335 9.336840 40 H 11.151133 10.207643 12.381891 11.535496 12.558985 41 H 11.193824 9.449412 12.122719 10.524688 11.819573 42 H 9.271572 8.449176 10.384291 9.654643 10.558969 43 H 2.929376 4.299331 4.257791 5.300014 5.282799 44 H 9.813071 8.162649 10.524911 8.998913 10.153782 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280741 3.311175 0.000000 34 H 9.882552 2.593383 1.778220 0.000000 35 H 8.298440 3.058451 4.284247 4.731337 0.000000 36 H 10.024456 2.492512 4.744037 4.530426 1.775871 37 H 9.105333 2.474281 4.898216 4.856636 1.774414 38 H 8.657060 4.034874 2.572956 3.479161 3.481834 39 H 10.487253 4.307458 4.508506 4.617107 3.520626 40 H 13.918431 4.511658 6.141412 4.677975 6.461268 41 H 12.964930 5.797718 6.571341 6.157242 5.546285 42 H 11.839244 4.756534 3.631929 2.540550 6.742449 43 H 6.622696 5.156361 4.672058 5.294010 5.938819 44 H 11.139269 6.907507 4.774858 5.187931 7.120454 45 H 4.583610 6.828088 6.012599 7.076971 6.644765 46 H 4.597285 5.590122 4.284235 5.828452 3.961185 47 H 2.675854 8.947503 7.747358 9.089482 8.164007 48 H 2.675816 8.060174 6.518618 8.176594 6.188559 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980292 4.815874 0.000000 39 H 3.153386 4.692130 2.393194 0.000000 40 H 4.969749 6.178749 6.022910 4.948357 0.000000 41 H 4.520705 6.287296 4.733354 2.493878 4.298097 42 H 6.245867 7.042949 4.521947 5.253641 4.319421 43 H 6.830310 5.623539 6.644831 8.319563 9.356126 44 H 7.183477 8.308039 3.708115 4.556732 6.825954 45 H 7.949684 6.655022 7.500381 9.294682 11.201839 46 H 5.632015 5.100531 4.219832 5.944626 9.440902 47 H 9.706860 8.492798 8.836554 10.724861 13.291604 48 H 7.932547 7.349206 6.310245 8.009618 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041434 0.000000 43 H 10.463961 7.607149 0.000000 44 H 5.538935 4.166622 9.360815 0.000000 45 H 11.637318 9.365291 2.295162 10.335184 0.000000 46 H 8.426318 7.828629 4.766032 7.323574 4.294959 47 H 13.175720 11.237813 4.714510 11.497722 2.454781 48 H 10.460267 10.015598 6.315945 8.905184 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8980968028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8559809248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2660 3. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003626 -0.000002248 2 9 0.000000446 -0.000002305 -0.000000360 3 9 -0.000000361 0.000002024 0.000000462 4 8 -0.000000201 0.000001695 0.000000610 5 7 -0.000000004 -0.000001091 0.000003013 6 7 0.000000056 -0.000000474 -0.000001706 7 7 -0.000000005 0.000000624 0.000004310 8 7 0.000000137 -0.000000643 0.000005737 9 7 -0.000000316 0.000001927 -0.000000588 10 6 -0.000000046 0.000000318 0.000000142 11 6 -0.000000109 -0.000000332 -0.000001822 12 6 0.000000418 -0.000001357 0.000001639 13 6 -0.000000068 0.000000670 0.000000530 14 6 -0.000000228 0.000001187 -0.000003005 15 6 0.000000206 -0.000001345 -0.000001879 16 6 0.000000145 -0.000000492 -0.000000189 17 6 -0.000000482 0.000002306 0.000000440 18 6 0.000000443 -0.000001557 -0.000001745 19 6 -0.000000050 -0.000000218 -0.000000030 20 6 -0.000000440 0.000002956 0.000000643 21 6 0.000000531 -0.000001579 0.000004387 22 6 0.000000354 -0.000003137 -0.000002249 23 6 -0.000000276 0.000001569 0.000000536 24 6 -0.000000010 -0.000000785 -0.000001622 25 6 0.000000124 0.000000540 0.000005496 26 6 0.000000210 -0.000001872 -0.000002036 27 6 -0.000000170 0.000000880 -0.000000695 28 6 0.000000244 -0.000001078 -0.000001785 29 6 -0.000000384 0.000001632 -0.000000707 30 6 -0.000000170 0.000000561 -0.000000954 31 6 -0.000000204 0.000001398 -0.000000840 32 1 0.000000135 -0.000001314 -0.000002208 33 1 0.000000287 -0.000001511 0.000001669 34 1 0.000000443 -0.000002575 0.000001073 35 1 -0.000000522 0.000002218 -0.000002814 36 1 -0.000000378 0.000001684 -0.000003033 37 1 -0.000000131 0.000000721 -0.000004464 38 1 -0.000000277 0.000001776 0.000001937 39 1 -0.000000606 0.000003465 0.000000818 40 1 0.000000217 -0.000001170 -0.000000166 41 1 -0.000000710 0.000004276 0.000000961 42 1 0.000000569 -0.000002948 0.000003748 43 1 0.000000671 -0.000004366 -0.000002323 44 1 -0.000000169 0.000001655 0.000006648 45 1 0.000000526 -0.000003049 -0.000002682 46 1 -0.000000270 0.000001663 -0.000000486 47 1 0.000000270 -0.000001841 -0.000002155 48 1 -0.000000513 0.000002922 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006648 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000047 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.09D-11 DEPred=-1.58D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.51424363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96075 -0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 -0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 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0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.328852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700901 2.596246 2 9 0 -3.549669 -1.000745 1.766272 3 9 0 -6.991794 -0.957072 -1.399280 4 8 0 -0.814824 0.236771 -1.265394 5 7 0 -2.119572 2.019192 0.700770 6 7 0 1.555877 -1.052531 0.249818 7 7 0 -1.849175 2.725832 -0.421475 8 7 0 -3.659161 3.572175 0.623350 9 7 0 8.633502 0.989682 -1.670671 10 6 0 -1.514223 -0.222248 -0.134408 11 6 0 -0.878660 -1.580659 0.289012 12 6 0 -1.367551 0.817609 1.004268 13 6 0 -2.998776 -0.433038 -0.467701 14 6 0 -0.819002 -2.561789 -0.886268 15 6 0 0.489606 -1.408127 0.897896 16 6 0 -3.943028 -0.806592 0.487183 17 6 0 -3.470921 -0.247084 -1.766971 18 6 0 2.659172 -0.984102 1.074750 19 6 0 -5.286094 -0.988990 0.207900 20 6 0 -4.810053 -0.419442 -2.100328 21 6 0 -3.204233 2.529791 1.300475 22 6 0 2.417776 -1.300094 2.383187 23 6 0 -5.695331 -0.787495 -1.100848 24 6 0 3.954252 -0.573955 0.498320 25 6 0 -2.799530 3.644630 -0.422028 26 6 0 5.152422 -0.726653 1.207258 27 6 0 3.990775 -0.017029 -0.785934 28 6 0 6.357905 -0.324121 0.655495 29 6 0 5.190849 0.387006 -1.349290 30 6 0 6.380029 0.235816 -0.627370 31 6 0 7.626265 0.652448 -1.204461 32 1 0 -1.530054 -1.997431 1.061944 33 1 0 -0.313453 1.081787 1.108051 34 1 0 -1.735765 0.429444 1.952768 35 1 0 -0.160515 -2.178911 -1.666709 36 1 0 -1.815208 -2.714691 -1.308035 37 1 0 -0.436366 -3.526945 -0.546328 38 1 0 -1.012985 1.183518 -1.365895 39 1 0 -2.758184 0.034125 -2.532322 40 1 0 -5.982964 -1.275845 0.984922 41 1 0 -5.163933 -0.272653 -3.113423 42 1 0 -3.613656 2.120703 2.212680 43 1 0 3.102708 -1.306903 3.218039 44 1 0 -2.867070 4.390570 -1.200683 45 1 0 5.152885 -1.174212 2.194831 46 1 0 3.064533 0.097252 -1.336294 47 1 0 7.280869 -0.447148 1.210448 48 1 0 5.210543 0.819869 -2.342990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599736 4.266359 6.292705 0.000000 5 N 5.073790 3.507206 6.083331 2.957228 0.000000 6 N 2.560109 5.326247 8.705820 3.094897 4.811212 7 N 5.960541 4.643844 6.400501 2.824448 1.353472 8 N 7.159366 4.714855 5.975915 4.773104 2.188169 9 N 9.347973 12.814212 15.748440 9.486938 11.059485 10 C 3.851022 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106909 6.372566 2.392343 3.829927 12 C 3.663081 2.940868 6.368567 2.407124 1.449637 13 C 5.014885 2.369896 4.133600 2.419629 2.855128 14 C 3.920838 4.114531 6.398567 2.824126 5.019518 15 C 1.745011 4.151599 7.839120 3.014473 4.311981 16 C 5.234332 1.352219 3.588365 3.734407 3.369818 17 C 6.251445 3.613587 3.610516 2.746005 3.612741 18 C 2.534319 6.247254 9.963067 4.362964 5.656503 19 C 6.542719 2.333202 2.343813 4.864703 4.395332 20 C 7.400211 4.108172 2.353828 4.133955 4.586042 21 C 5.943042 3.577846 5.813133 4.189379 1.340465 22 C 1.715535 6.006713 10.147154 5.111145 5.868195 23 C 7.497852 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622249 11.115916 5.148986 6.607324 25 C 7.097817 5.189496 6.301250 4.032843 2.089274 26 C 4.705541 8.724334 12.422927 6.530714 7.789614 27 C 4.968967 8.021206 11.039778 4.836122 6.610055 28 C 6.079534 9.992581 13.521730 7.446641 8.795498 29 C 6.287215 9.382390 12.256665 6.008138 7.765889 30 C 6.759386 10.288708 13.447099 7.223087 8.785647 31 C 8.190409 11.681601 14.707691 8.451538 10.023933 32 H 2.775222 2.359725 6.080343 3.304500 4.075689 33 H 3.334314 3.904266 7.419157 2.568787 2.075252 34 H 3.346366 2.317428 6.386274 3.352882 2.059637 35 H 4.388037 4.965863 6.944838 2.534698 5.202589 36 H 4.787516 3.923943 5.467595 3.116683 5.151465 37 H 3.827480 4.628440 7.092630 3.850435 5.928581 38 H 5.212860 4.584347 6.350543 0.972470 2.488773 39 H 6.458634 4.491694 4.493296 2.328695 3.847233 40 H 6.949116 2.570430 2.608405 5.836232 5.085648 41 H 8.353040 5.191087 2.597651 4.752838 5.391546 42 H 5.823250 3.153857 5.825013 4.845581 2.128019 43 H 2.452408 6.815825 11.105899 6.150704 6.683693 44 H 8.043809 6.191531 6.756483 4.633568 3.130130 45 H 4.439175 8.714826 12.667202 7.041135 8.081997 46 H 4.898318 7.387772 10.111641 3.882513 5.892234 47 H 6.780116 10.858912 14.518251 8.493397 9.731952 48 H 7.108275 9.845912 12.367098 6.148680 8.027044 6 7 8 9 10 6 N 0.000000 7 N 5.130403 0.000000 8 N 6.980261 2.254773 0.000000 9 N 7.612600 10.698655 12.768765 0.000000 10 C 3.203515 2.980902 4.424093 10.334660 0.000000 11 C 2.491471 4.471303 5.864696 10.046305 1.558366 12 C 3.551485 2.430230 3.603360 10.354031 1.549000 13 C 4.652253 3.361871 4.203359 11.780541 1.536038 14 C 3.034567 5.407053 6.926107 10.128083 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547016 16 C 5.509518 4.205698 4.390071 12.886118 2.574282 17 C 5.475844 3.643988 4.509524 12.167823 2.548439 18 C 1.379295 6.027229 7.802867 6.864821 4.411316 19 C 6.842394 5.099845 4.860425 14.184474 3.864204 20 C 6.815354 4.634447 4.967493 13.524031 3.842684 21 C 6.049426 2.199937 1.323639 12.301691 3.533942 22 C 2.314179 6.502390 7.985311 7.766085 4.791728 23 C 7.380688 5.253373 5.111318 14.449862 4.328415 24 C 2.458250 6.739019 8.670067 5.389329 5.516182 25 C 6.440827 1.321879 1.355371 11.803477 4.085031 26 C 3.736044 7.974634 9.821652 4.831790 6.818992 27 C 2.841439 6.462285 8.566795 4.832301 5.547216 28 C 4.873872 8.821465 10.748198 3.509339 7.912315 29 C 4.224031 7.476155 9.610374 3.509752 6.841427 30 C 5.069689 8.600138 10.652742 2.595174 7.922882 31 C 6.470819 9.731185 11.799429 1.160001 9.244384 32 H 3.327966 4.961006 5.978793 10.940196 2.140744 33 H 2.964164 2.720436 4.198896 9.368980 2.164731 34 H 3.991389 3.305039 3.917086 10.998402 2.197746 35 H 2.808524 5.334668 7.110547 9.347445 2.830018 36 H 4.068648 5.512389 6.830453 11.091862 2.771329 37 H 3.274997 6.411617 7.883657 10.194438 3.500353 38 H 3.769548 1.992455 4.082282 9.653246 1.934936 39 H 5.247117 3.539387 4.825746 11.464119 2.713514 40 H 7.577887 5.922802 5.388329 15.027503 4.725739 41 H 7.554829 5.217769 5.568709 13.929976 4.711417 42 H 6.375446 3.227746 2.152861 12.897771 3.925030 43 H 3.356744 7.350520 8.732735 7.730684 5.807877 44 H 7.161966 2.101102 2.150413 12.002087 4.923945 45 H 4.091008 8.431147 10.131628 5.633758 7.126143 46 H 2.472609 5.647198 7.818142 5.649925 4.744641 47 H 5.836509 9.802483 11.669785 3.492126 8.900161 48 H 4.856451 7.560723 9.749154 3.492492 7.154461 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166828 3.088445 1.393900 3.837528 4.492079 17 C 3.567254 3.638338 1.394849 3.628522 4.912769 18 C 3.672808 4.411987 5.890263 4.293295 2.217677 19 C 4.447710 4.387822 2.448947 4.860639 5.831850 20 C 4.744810 4.797878 2.438521 4.689571 6.168730 21 C 4.829819 2.528380 3.456445 6.032856 5.414214 22 C 3.915454 4.551350 6.182101 4.770528 2.436309 23 C 5.075543 5.073219 2.792477 5.193530 6.529441 24 C 4.941083 5.523949 7.021228 5.352805 3.585983 25 C 5.612393 3.475188 4.082788 6.531281 6.171787 26 C 6.160069 6.703432 8.326687 6.588511 4.722496 27 C 5.226074 5.710788 7.009148 5.442410 4.126575 28 C 7.353984 7.817152 9.424484 7.674124 5.972501 29 C 6.587464 6.981208 8.277658 6.710297 5.511264 30 C 7.538429 7.938874 9.403980 7.727850 6.302862 31 C 8.919136 9.262532 10.705727 9.041853 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184320 2.624641 34 H 2.746493 1.088993 2.863169 4.224695 3.072733 35 H 2.167598 4.191681 3.541386 1.090545 2.755715 36 H 2.171108 4.245502 2.704244 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726279 38 H 3.224505 2.424310 2.713553 3.780872 3.754883 39 H 3.755005 3.880100 2.130443 3.634376 4.939091 40 H 5.160535 5.068033 3.424298 5.641056 6.474506 41 H 5.625923 5.705836 3.422496 5.392475 7.024420 42 H 4.988064 2.864141 3.752880 6.272105 5.569385 43 H 4.950296 5.421950 7.181672 5.813767 3.495943 44 H 6.467499 4.458298 4.880759 7.254566 7.021125 45 H 6.338524 6.921046 8.607437 6.861630 4.845919 46 H 4.583206 5.063646 6.148119 4.728093 3.726663 47 H 8.289259 8.742842 10.415732 8.629938 6.866034 48 H 7.054669 7.380749 8.513483 7.064917 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630670 6.796809 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512651 4.146249 6.839438 4.231984 4.779341 22 C 6.655690 7.280755 1.367527 8.011134 8.550963 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900714 7.769915 1.475711 9.254220 9.142751 25 C 4.684829 4.171938 7.311834 5.296247 4.834829 26 C 9.124259 9.134444 2.510007 10.489525 10.501686 27 C 8.074000 7.529426 2.484058 9.380443 8.907533 28 C 10.313600 10.123245 3.780473 11.671551 11.503345 29 C 9.392818 8.694986 3.763681 10.681036 10.061434 30 C 10.435246 9.928399 4.269683 11.759942 11.305614 31 C 11.782997 11.147785 5.704833 13.092673 12.514533 32 H 2.751525 3.851421 4.310060 3.981731 4.821661 33 H 4.138269 4.472276 3.620153 5.461277 5.724229 34 H 2.923651 4.159917 4.699414 4.202541 5.157465 35 H 4.563980 3.834161 4.110207 5.585842 4.990186 36 H 3.375095 3.006841 5.356555 4.162109 3.855515 37 H 4.556879 4.632060 4.321609 5.525390 5.585752 38 H 3.997448 2.872095 4.913253 5.045401 4.186478 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647525 1.082441 3.409973 41 H 3.839279 2.163303 8.902130 3.399889 1.083115 42 H 3.413925 4.632970 7.091055 4.060342 5.146430 43 H 7.572997 8.317820 2.212377 8.918183 9.575197 44 H 5.569298 4.710961 8.037664 6.064276 5.265051 45 H 9.262119 9.535484 2.740315 10.628004 10.875578 46 H 7.297117 6.558674 2.673345 8.561391 7.928419 47 H 11.252919 11.158227 4.654763 12.618528 12.536044 48 H 9.718185 8.765728 4.630847 10.952551 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888198 0.000000 23 C 4.793361 8.844420 0.000000 24 C 7.843506 2.537865 9.783526 0.000000 25 C 2.091331 7.716204 5.337620 8.016050 0.000000 26 C 8.969214 3.031490 11.090753 1.400543 9.219340 27 C 7.912492 3.763497 9.721802 1.400290 7.723239 28 C 9.999765 4.411583 12.189338 2.421708 10.038459 29 C 9.060363 4.946476 10.952173 2.422041 8.678599 30 C 10.041762 5.207871 12.127888 2.794155 9.794207 31 C 11.273810 6.619063 13.399593 4.229328 10.874859 32 H 4.832754 4.221057 4.846767 5.693994 5.970477 33 H 3.238881 3.841737 6.110487 4.618069 3.884570 34 H 2.644493 4.519786 5.146229 5.958063 4.136263 35 H 6.343522 4.880734 5.735018 4.918795 6.513620 36 H 6.019826 5.791749 4.337323 6.413450 6.495757 37 H 6.910558 4.656936 5.955568 5.393419 7.551919 38 H 3.704531 5.656330 5.087190 5.589047 3.184290 39 H 4.595393 7.261745 3.369127 7.389949 4.182199 40 H 4.722689 8.516347 2.161401 9.973850 6.027008 41 H 5.583602 9.420757 2.144273 9.812073 5.308400 42 H 1.080324 6.936072 4.875495 8.214222 3.150689 43 H 7.627239 1.079887 9.814686 2.942654 8.520808 44 H 3.135597 8.553209 5.900965 8.606018 1.080414 45 H 9.184820 2.744475 11.344375 2.162216 9.659715 46 H 7.222688 4.025594 8.807578 2.146609 6.914261 47 H 10.899891 5.074693 13.184828 3.404349 11.001003 48 H 9.327760 5.884771 11.093449 3.405004 8.708079 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758132 4.829178 6.832892 6.067832 6.966352 34 H 7.024205 6.363417 8.231541 7.673550 8.518257 35 H 6.212571 4.762636 7.163985 5.943213 7.049103 36 H 7.669867 6.423348 8.738996 7.662053 8.736745 37 H 6.492399 5.654777 7.606877 6.901399 7.786410 38 H 6.948533 5.178347 7.790315 6.254779 7.490008 39 H 8.782991 6.971437 9.664036 8.044328 9.336834 40 H 11.151137 10.207645 12.381896 11.535498 12.558989 41 H 11.193819 9.449404 12.122712 10.524677 11.819563 42 H 9.271593 8.449199 10.384316 9.654670 10.558998 43 H 2.929379 4.299330 4.257793 5.300015 5.282801 44 H 9.813073 8.162658 10.524917 8.998926 10.153793 45 H 1.084255 3.402136 2.131733 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280771 3.311167 0.000000 34 H 9.882582 2.593377 1.778221 0.000000 35 H 8.298446 3.058451 4.284254 4.731336 0.000000 36 H 10.024458 2.492504 4.744047 4.530422 1.775870 37 H 9.105300 2.474289 4.898213 4.856637 1.774414 38 H 8.657063 4.034873 2.572956 3.479161 3.481827 39 H 10.487246 4.307468 4.508505 4.617104 3.520610 40 H 13.918435 4.511654 6.141412 4.677974 6.461238 41 H 12.964919 5.797726 6.571340 6.157237 5.546259 42 H 11.839276 4.756534 3.631927 2.540549 6.742442 43 H 6.622699 5.156361 4.672049 5.294018 5.938837 44 H 11.139284 6.907507 4.774857 5.187931 7.120442 45 H 4.583610 6.828089 6.012610 7.076991 6.644782 46 H 4.597284 5.590123 4.284264 5.828476 3.961190 47 H 2.675855 8.947502 7.747378 9.089507 8.164021 48 H 2.675816 8.060174 6.518651 8.176622 6.188562 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815874 0.000000 39 H 3.153422 4.692146 2.393193 0.000000 40 H 4.969721 6.178748 6.022915 4.948357 0.000000 41 H 4.520723 6.287311 4.733356 2.493877 4.298097 42 H 6.245869 7.042955 4.521947 5.253636 4.319438 43 H 6.830308 5.623530 6.644815 8.319559 9.356132 44 H 7.183500 8.308041 3.708115 4.556724 6.825975 45 H 7.949683 6.655000 7.500374 9.294679 11.201845 46 H 5.632024 5.100505 4.219834 5.944619 9.440903 47 H 9.706860 8.492769 8.836551 10.724856 13.291609 48 H 7.932554 7.349175 6.310250 8.009609 11.864300 41 42 43 44 45 41 H 0.000000 42 H 6.041431 0.000000 43 H 10.463959 7.607152 0.000000 44 H 5.538935 4.166622 9.360799 0.000000 45 H 11.637315 9.365310 2.295166 10.335182 0.000000 46 H 8.426308 7.828651 4.766032 7.323584 4.294959 47 H 13.175713 11.237838 4.714513 11.497728 2.454781 48 H 10.460254 10.015627 6.315946 8.905201 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975263860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554105368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1609 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3181 619. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000003455 -0.000002358 2 9 0.000000336 -0.000002269 -0.000000443 3 9 -0.000000315 0.000002036 0.000000500 4 8 -0.000000338 0.000001598 0.000000577 5 7 0.000000298 -0.000000967 0.000003427 6 7 -0.000000015 -0.000000437 -0.000001510 7 7 -0.000000021 0.000000570 0.000003974 8 7 0.000000382 -0.000000947 0.000005665 9 7 -0.000000416 0.000001975 -0.000000550 10 6 0.000000114 0.000000076 0.000000151 11 6 0.000000206 -0.000000552 -0.000001736 12 6 0.000000307 -0.000001213 0.000001560 13 6 -0.000000138 0.000000710 -0.000000024 14 6 -0.000000302 0.000001117 -0.000003168 15 6 0.000000269 -0.000001122 -0.000001884 16 6 0.000000033 -0.000000643 0.000000221 17 6 -0.000000401 0.000002432 0.000000658 18 6 0.000000003 -0.000001508 -0.000001984 19 6 0.000000118 -0.000000095 0.000000123 20 6 -0.000000516 0.000002837 0.000000740 21 6 0.000000284 -0.000001456 0.000004169 22 6 0.000000680 -0.000003339 -0.000002095 23 6 -0.000000276 0.000001657 0.000000214 24 6 0.000000211 -0.000000826 -0.000001474 25 6 -0.000000133 0.000000730 0.000005847 26 6 0.000000326 -0.000001808 -0.000002094 27 6 -0.000000195 0.000001000 -0.000000945 28 6 0.000000048 -0.000001106 -0.000001700 29 6 -0.000000277 0.000001579 -0.000000514 30 6 -0.000000153 0.000000674 -0.000001145 31 6 -0.000000177 0.000001319 -0.000000812 32 1 0.000000157 -0.000001387 -0.000002191 33 1 0.000000322 -0.000001498 0.000001668 34 1 0.000000443 -0.000002614 0.000001097 35 1 -0.000000449 0.000002205 -0.000002710 36 1 -0.000000399 0.000001757 -0.000003059 37 1 -0.000000230 0.000000731 -0.000004484 38 1 -0.000000327 0.000001871 0.000001916 39 1 -0.000000523 0.000003371 0.000000805 40 1 0.000000180 -0.000001161 -0.000000180 41 1 -0.000000738 0.000004234 0.000000973 42 1 0.000000592 -0.000002854 0.000003777 43 1 0.000000786 -0.000004425 -0.000002331 44 1 -0.000000125 0.000001612 0.000006609 45 1 0.000000456 -0.000003132 -0.000002624 46 1 -0.000000309 0.000001624 -0.000000459 47 1 0.000000293 -0.000001842 -0.000002178 48 1 -0.000000513 0.000002940 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006609 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000058 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.09D-11 DEPred=-1.33D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.17209292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 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2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.211209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700935 2.596237 2 9 0 -3.549667 -1.000710 1.766283 3 9 0 -6.991803 -0.957046 -1.399258 4 8 0 -0.814826 0.236750 -1.265410 5 7 0 -2.119551 2.019189 0.700758 6 7 0 1.555872 -1.052541 0.249815 7 7 0 -1.849165 2.725821 -0.421494 8 7 0 -3.659131 3.572181 0.623349 9 7 0 8.633486 0.989743 -1.670644 10 6 0 -1.514220 -0.222259 -0.134417 11 6 0 -0.878664 -1.580672 0.289006 12 6 0 -1.367534 0.817604 1.004253 13 6 0 -2.998776 -0.433041 -0.467700 14 6 0 -0.819011 -2.561803 -0.886273 15 6 0 0.489602 -1.408144 0.897890 16 6 0 -3.943029 -0.806571 0.487193 17 6 0 -3.470923 -0.247102 -1.766972 18 6 0 2.659168 -0.984119 1.074746 19 6 0 -5.286097 -0.988957 0.207917 20 6 0 -4.810059 -0.419452 -2.100322 21 6 0 -3.204202 2.529798 1.300473 22 6 0 2.417774 -1.300126 2.383180 23 6 0 -5.695337 -0.787478 -1.100833 24 6 0 3.954246 -0.573960 0.498321 25 6 0 -2.799513 3.644626 -0.422040 26 6 0 5.152416 -0.726656 1.207259 27 6 0 3.990767 -0.017022 -0.785928 28 6 0 6.357897 -0.324108 0.655502 29 6 0 5.190839 0.387028 -1.349278 30 6 0 6.380018 0.235842 -0.627357 31 6 0 7.626252 0.652493 -1.204441 32 1 0 -1.530060 -1.997440 1.061939 33 1 0 -0.313434 1.081776 1.108027 34 1 0 -1.735742 0.429444 1.952758 35 1 0 -0.160521 -2.178930 -1.666714 36 1 0 -1.815217 -2.714700 -1.308041 37 1 0 -0.436381 -3.526962 -0.546332 38 1 0 -1.012987 1.183496 -1.365917 39 1 0 -2.758185 0.034087 -2.532330 40 1 0 -5.982969 -1.275792 0.984946 41 1 0 -5.163941 -0.272676 -3.113418 42 1 0 -3.613617 2.120716 2.212685 43 1 0 3.102707 -1.306943 3.218032 44 1 0 -2.867058 4.390563 -1.200698 45 1 0 5.152880 -1.174224 2.194828 46 1 0 3.064524 0.097257 -1.336288 47 1 0 7.280861 -0.447132 1.210457 48 1 0 5.210530 0.819901 -2.342974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599748 4.266360 6.292702 0.000000 5 N 5.073801 3.507188 6.083328 2.957230 0.000000 6 N 2.560109 5.326246 8.705820 3.094897 4.811197 7 N 5.960559 4.643826 6.400489 2.824451 1.353472 8 N 7.159375 4.714829 5.975913 4.773110 2.188169 9 N 9.347972 12.814195 15.748437 9.486928 11.059435 10 C 3.851028 2.891659 5.669537 1.406765 2.467394 11 C 2.834447 3.106922 6.372567 2.392344 3.829927 12 C 3.663092 2.940861 6.368568 2.407125 1.449637 13 C 5.014886 2.369897 4.133600 2.419627 2.855129 14 C 3.920833 4.114554 6.398575 2.824122 5.019519 15 C 1.745011 4.151603 7.839120 3.014479 4.311979 16 C 5.234333 1.352219 3.588365 3.734406 3.369807 17 C 6.251444 3.613587 3.610516 2.746002 3.612751 18 C 2.534319 6.247250 9.963065 4.362968 5.656490 19 C 6.542718 2.333202 2.343813 4.864701 4.395321 20 C 7.400208 4.108172 2.353828 4.133952 4.586049 21 C 5.943047 3.577823 5.813136 4.189384 1.340465 22 C 1.715535 6.006711 10.147152 5.111156 5.868196 23 C 7.497850 3.587439 1.341132 4.989541 4.889719 24 C 3.981576 7.622241 11.115914 5.148985 6.607300 25 C 7.097832 5.189473 6.301240 4.032849 2.089274 26 C 4.705541 8.724326 12.422925 6.530714 7.789590 27 C 4.968967 8.021195 11.039776 4.836117 6.610021 28 C 6.079533 9.992570 13.521728 7.446638 8.795465 29 C 6.287215 9.382376 12.256663 6.008130 7.765848 30 C 6.759385 10.288694 13.447097 7.223081 8.785607 31 C 8.190408 11.681586 14.707688 8.451530 10.023887 32 H 2.775222 2.359742 6.080340 3.304500 4.075691 33 H 3.334334 3.904262 7.419157 2.568787 2.075252 34 H 3.346369 2.317421 6.386278 3.352882 2.059637 35 H 4.388032 4.965882 6.944851 2.534693 5.202588 36 H 4.787512 3.923971 5.467606 3.116674 5.151465 37 H 3.827472 4.628464 7.092637 3.850432 5.928582 38 H 5.212877 4.584341 6.350533 0.972470 2.488777 39 H 6.458632 4.491694 4.493297 2.328691 3.847250 40 H 6.949117 2.570430 2.608405 5.836230 5.085633 41 H 8.353036 5.191088 2.597650 4.752835 5.391557 42 H 5.823250 3.153834 5.825023 4.845586 2.128019 43 H 2.452409 6.815823 11.105896 6.150716 6.683697 44 H 8.043827 6.191507 6.756468 4.633573 3.130130 45 H 4.439174 8.714821 12.667200 7.041138 8.081980 46 H 4.898318 7.387761 10.111639 3.882505 5.892200 47 H 6.780115 10.858901 14.518249 8.493395 9.731921 48 H 7.108274 9.845897 12.367097 6.148669 8.026998 6 7 8 9 10 6 N 0.000000 7 N 5.130395 0.000000 8 N 6.980246 2.254773 0.000000 9 N 7.612601 10.698612 12.768705 0.000000 10 C 3.203509 2.980902 4.424096 10.334644 0.000000 11 C 2.491470 4.471305 5.864698 10.046305 1.558366 12 C 3.551467 2.430230 3.603360 10.353989 1.549000 13 C 4.652250 3.361867 4.203363 11.780530 1.536038 14 C 3.034574 5.407052 6.926111 10.128100 2.553835 15 C 1.297454 4.929531 6.487758 8.869615 2.547015 16 C 5.509516 4.205683 4.390057 12.886106 2.574283 17 C 5.475841 3.643993 4.509543 12.167817 2.548439 18 C 1.379295 6.027226 7.802854 6.864821 4.411312 19 C 6.842393 5.099828 4.860410 14.184465 3.864205 20 C 6.815352 4.634447 4.967509 13.524028 3.842684 21 C 6.049408 2.199937 1.323639 12.301632 3.533945 22 C 2.314179 6.502401 7.985309 7.766084 4.791730 23 C 7.380687 5.253362 5.111317 14.449857 4.328414 24 C 2.458250 6.739005 8.670042 5.389328 5.516174 25 C 6.440819 1.321879 1.355371 11.803426 4.085034 26 C 3.736044 7.974620 9.821625 4.831790 6.818984 27 C 2.841439 6.462259 8.566760 4.832301 5.547204 28 C 4.873873 8.821442 10.748160 3.509340 7.912305 29 C 4.224031 7.476121 9.610329 3.509752 6.841413 30 C 5.069689 8.600106 10.652697 2.595174 7.922869 31 C 6.470820 9.731146 11.799375 1.160001 9.244369 32 H 3.327966 4.961007 5.978794 10.940198 2.140744 33 H 2.964143 2.720439 4.198895 9.368930 2.164732 34 H 3.991367 3.305039 3.917085 10.998356 2.197746 35 H 2.808529 5.334667 7.110551 9.347462 2.830017 36 H 4.068652 5.512385 6.830458 11.091878 2.771327 37 H 3.275009 6.411617 7.883660 10.194468 3.500353 38 H 3.769547 1.992459 4.082288 9.653229 1.934935 39 H 5.247112 3.539403 4.825776 11.464116 2.713512 40 H 7.577887 5.922780 5.388304 15.027493 4.725740 41 H 7.554827 5.217775 5.568734 13.929977 4.711417 42 H 6.375425 3.227746 2.152861 12.897708 3.925034 43 H 3.356744 7.350536 8.732737 7.730681 5.807880 44 H 7.161961 2.101102 2.150413 12.002039 4.923947 45 H 4.091009 8.431140 10.131607 5.633759 7.126139 46 H 2.472608 5.647171 7.818108 5.649925 4.744627 47 H 5.836510 9.802462 11.669747 3.492126 8.900152 48 H 4.856451 7.560682 9.749103 3.492491 7.154445 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910928 3.075420 0.000000 15 C 1.507534 2.900728 3.870975 2.495323 0.000000 16 C 3.166835 3.088441 1.393901 3.837544 4.492080 17 C 3.567248 3.638342 1.394849 3.628514 4.912766 18 C 3.672808 4.411972 5.890259 4.293299 2.217677 19 C 4.447715 4.387819 2.448947 4.860655 5.831851 20 C 4.744806 4.797882 2.438521 4.689568 6.168727 21 C 4.829820 2.528380 3.456450 6.032860 5.414208 22 C 3.915454 4.551349 6.182101 4.770528 2.436309 23 C 5.075544 5.073220 2.792477 5.193537 6.529441 24 C 4.941083 5.523925 7.021223 5.352813 3.585983 25 C 5.612396 3.475188 4.082787 6.531284 6.171789 26 C 6.160070 6.703409 8.326682 6.588519 4.722496 27 C 5.226073 5.710756 7.009140 5.442420 4.126575 28 C 7.353984 7.817122 9.424477 7.674135 5.972501 29 C 6.587464 6.981171 8.277649 6.710311 5.511264 30 C 7.538429 7.938839 9.403971 7.727864 6.302862 31 C 8.919137 9.262492 10.705717 9.041868 7.719960 32 H 1.093361 2.820321 2.635197 2.149332 2.110265 33 H 2.842343 1.091642 3.462463 4.184318 2.624639 34 H 2.746492 1.088993 2.863171 4.224695 3.072723 35 H 2.167598 4.191677 3.541392 1.090545 2.755715 36 H 2.171108 4.245503 2.704247 1.092563 3.447522 37 H 2.163665 4.706018 4.018009 1.092473 2.726281 38 H 3.224506 2.424312 2.713548 3.780867 3.754890 39 H 3.754994 3.880107 2.130443 3.634357 4.939085 40 H 5.160544 5.068029 3.424298 5.641077 6.474509 41 H 5.625917 5.705842 3.422496 5.392467 7.024416 42 H 4.988065 2.864140 3.752888 6.272110 5.569376 43 H 4.950297 5.421952 7.181673 5.813765 3.495943 44 H 6.467502 4.458298 4.880757 7.254568 7.021129 45 H 6.338524 6.921029 8.607433 6.861636 4.845919 46 H 4.583204 5.063613 6.148111 4.728103 3.726662 47 H 8.289260 8.742814 10.415725 8.629949 6.866035 48 H 7.054669 7.380709 8.513473 7.064932 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630667 6.796806 0.000000 19 C 1.383869 2.783054 7.992413 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512641 4.146267 6.839420 4.231974 4.779357 22 C 6.655688 7.280754 1.367527 8.011132 8.550962 23 C 2.364904 2.384065 8.635367 1.385964 1.384970 24 C 7.900708 7.769912 1.475711 9.254215 9.142749 25 C 4.684814 4.171951 7.311829 5.296228 4.834837 26 C 9.124253 9.134440 2.510007 10.489521 10.501684 27 C 8.073991 7.529422 2.484058 9.380437 8.907531 28 C 10.313591 10.123241 3.780473 11.671545 11.503342 29 C 9.392808 8.694982 3.763681 10.681029 10.061432 30 C 10.435236 9.928394 4.269683 11.759935 11.305612 31 C 11.782985 11.147780 5.704832 13.092665 12.514531 32 H 2.751530 3.851411 4.310060 3.981734 4.821652 33 H 4.138267 4.472279 3.620136 5.461275 5.724231 34 H 2.923650 4.159923 4.699392 4.202542 5.157471 35 H 4.563995 3.834159 4.110209 5.585858 4.990189 36 H 3.375116 3.006829 5.356557 4.162130 3.855509 37 H 4.556893 4.632050 4.321617 5.525406 5.585746 38 H 3.997440 2.872091 4.913259 5.045392 4.186472 39 H 3.350832 1.082975 6.587523 3.865994 2.145347 40 H 2.151576 3.865440 8.647523 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413919 4.632990 7.091032 4.060339 5.146451 43 H 7.572995 8.317821 2.212378 8.918181 9.575196 44 H 5.569281 4.710972 8.037663 6.064254 5.265056 45 H 9.262114 9.535481 2.740315 10.628001 10.875576 46 H 7.297109 6.558670 2.673345 8.561385 7.928417 47 H 11.252911 11.158223 4.654763 12.618522 12.536042 48 H 9.718174 8.765724 4.630847 10.952543 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793365 8.844418 0.000000 24 C 7.843477 2.537864 9.783524 0.000000 25 C 2.091330 7.716212 5.337612 8.016033 0.000000 26 C 8.969183 3.031489 11.090750 1.400543 9.219322 27 C 7.912454 3.763497 9.721799 1.400290 7.723210 28 C 9.999724 4.411581 12.189334 2.421708 10.038431 29 C 9.060317 4.946476 10.952169 2.422041 8.678562 30 C 10.041715 5.207870 12.127884 2.794155 9.794170 31 C 11.273756 6.619062 13.399589 4.229327 10.874814 32 H 4.832756 4.221057 4.846764 5.693995 5.970478 33 H 3.238880 3.841741 6.110488 4.618040 3.884571 34 H 2.644492 4.519776 5.146233 5.958033 4.136263 35 H 6.343525 4.880732 5.735029 4.918802 6.513624 36 H 6.019832 5.791749 4.337332 6.413456 6.495757 37 H 6.910561 4.656935 5.955574 5.393434 7.551921 38 H 3.704536 5.656345 5.087182 5.589046 3.184296 39 H 4.595419 7.261744 3.369127 7.389946 4.182226 40 H 4.722671 8.516345 2.161401 9.973846 6.026982 41 H 5.583625 9.420756 2.144272 9.812072 5.308416 42 H 1.080324 6.936059 4.875505 8.214187 3.150689 43 H 7.627235 1.079887 9.814684 2.942653 8.520819 44 H 3.135597 8.553221 5.900953 8.606006 1.080413 45 H 9.184796 2.744473 11.344372 2.162216 9.659704 46 H 7.222651 4.025595 8.807575 2.146609 6.914232 47 H 10.899851 5.074691 13.184825 3.404348 11.000975 48 H 9.327710 5.884771 11.093445 3.405004 8.708034 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149488 8.073729 7.527957 8.391103 33 H 5.758106 4.829137 6.832857 6.067786 6.966309 34 H 7.024176 6.363382 8.231506 7.673510 8.518218 35 H 6.212577 4.762648 7.163994 5.943227 7.049116 36 H 7.669874 6.423357 8.739006 7.662064 8.736756 37 H 6.492415 5.654797 7.606898 6.901423 7.786435 38 H 6.948533 5.178337 7.790310 6.254765 7.489996 39 H 8.782987 6.971433 9.664033 8.044325 9.336830 40 H 11.151133 10.207639 12.381890 11.535490 12.558981 41 H 11.193818 9.449404 12.122712 10.524678 11.819563 42 H 9.271556 8.449157 10.384270 9.654620 10.558946 43 H 2.929376 4.299331 4.257791 5.300014 5.282799 44 H 9.813060 8.162634 10.524894 8.998892 10.153760 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.280724 3.311174 0.000000 34 H 9.882539 2.593381 1.778221 0.000000 35 H 8.298462 3.058451 4.284247 4.731332 0.000000 36 H 10.024473 2.492505 4.744046 4.530426 1.775870 37 H 9.105328 2.474289 4.898212 4.856637 1.774414 38 H 8.657048 4.034873 2.572959 3.479163 3.481822 39 H 10.487242 4.307454 4.508509 4.617110 3.520596 40 H 13.918426 4.511662 6.141409 4.677972 6.461258 41 H 12.964920 5.797715 6.571343 6.157244 5.546257 42 H 11.839218 4.756536 3.631925 2.540548 6.742445 43 H 6.622696 5.156361 4.672057 5.294010 5.938834 44 H 11.139243 6.907508 4.774859 5.187931 7.120446 45 H 4.583611 6.828091 6.012592 7.076967 6.644785 46 H 4.597285 5.590121 4.284221 5.828441 3.961202 47 H 2.675855 8.947505 7.747345 9.089472 8.164030 48 H 2.675816 8.060174 6.518601 8.176580 6.188578 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980308 4.815871 0.000000 39 H 3.153395 4.692125 2.393194 0.000000 40 H 4.969748 6.178770 6.022904 4.948357 0.000000 41 H 4.520710 6.287299 4.733351 2.493878 4.298097 42 H 6.245879 7.042959 4.521952 5.253660 4.319426 43 H 6.830307 5.623527 6.644834 8.319560 9.356129 44 H 7.183498 8.308043 3.708120 4.556750 6.825945 45 H 7.949688 6.655012 7.500378 9.294676 11.201842 46 H 5.632031 5.100523 4.219821 5.944616 9.440896 47 H 9.706870 8.492790 8.836547 10.724853 13.291603 48 H 7.932567 7.349201 6.310230 8.009606 11.864291 41 42 43 44 45 41 H 0.000000 42 H 6.041457 0.000000 43 H 10.463959 7.607140 0.000000 44 H 5.538949 4.166622 9.360815 0.000000 45 H 11.637313 9.365278 2.295162 10.335176 0.000000 46 H 8.426309 7.828612 4.766033 7.323560 4.294959 47 H 13.175713 11.237791 4.714509 11.497705 2.454781 48 H 10.460256 10.015574 6.315945 8.905159 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627142 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8981894784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8560736159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2699 1515. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003477 -0.000002348 2 9 0.000000411 -0.000002328 -0.000000392 3 9 -0.000000373 0.000001998 0.000000456 4 8 -0.000000208 0.000001864 0.000000701 5 7 0.000000209 -0.000000782 0.000003026 6 7 0.000000223 -0.000000402 -0.000001860 7 7 0.000000045 0.000000582 0.000004579 8 7 -0.000000150 -0.000000556 0.000005778 9 7 -0.000000267 0.000001854 -0.000000641 10 6 -0.000000209 0.000000264 0.000000182 11 6 -0.000000045 -0.000000298 -0.000001816 12 6 0.000000144 -0.000001234 0.000001490 13 6 -0.000000187 0.000000642 0.000000335 14 6 -0.000000266 0.000001134 -0.000003072 15 6 -0.000000075 -0.000001403 -0.000001689 16 6 0.000000125 -0.000000532 -0.000000282 17 6 -0.000000316 0.000002480 0.000000765 18 6 0.000000360 -0.000001629 -0.000001623 19 6 0.000000116 -0.000000270 0.000000076 20 6 -0.000000520 0.000002975 0.000000641 21 6 0.000000686 -0.000002113 0.000004282 22 6 0.000000429 -0.000003136 -0.000002185 23 6 -0.000000297 0.000001522 0.000000463 24 6 0.000000066 -0.000000750 -0.000001609 25 6 0.000000320 0.000000438 0.000005356 26 6 0.000000256 -0.000001743 -0.000002000 27 6 -0.000000167 0.000000860 -0.000000789 28 6 0.000000219 -0.000001107 -0.000001821 29 6 -0.000000299 0.000001622 -0.000000607 30 6 -0.000000103 0.000000573 -0.000001065 31 6 -0.000000371 0.000001398 -0.000000725 32 1 0.000000241 -0.000001377 -0.000002198 33 1 0.000000236 -0.000001521 0.000001605 34 1 0.000000530 -0.000002594 0.000001073 35 1 -0.000000446 0.000002190 -0.000002761 36 1 -0.000000344 0.000001753 -0.000003034 37 1 -0.000000198 0.000000690 -0.000004460 38 1 -0.000000213 0.000001742 0.000001936 39 1 -0.000000654 0.000003486 0.000000830 40 1 0.000000202 -0.000001236 -0.000000215 41 1 -0.000000749 0.000004295 0.000000941 42 1 0.000000531 -0.000002862 0.000003775 43 1 0.000000656 -0.000004369 -0.000002390 44 1 -0.000000160 0.000001715 0.000006617 45 1 0.000000494 -0.000003073 -0.000002664 46 1 -0.000000307 0.000001680 -0.000000461 47 1 0.000000270 -0.000001864 -0.000002191 48 1 -0.000000511 0.000002900 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000134 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.27D-11 DEPred=-1.21D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.76312058D-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= 2.70540832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87491 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94514 A16 1.96075 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 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0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 -0.00001 -0.00001 -3.13068 D102 0.02399 -0.00000 0.00000 -0.00001 -0.00001 0.02398 D103 0.00931 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 0.00000 0.00000 0.00001 0.00001 3.13286 D106 -0.00617 0.00000 0.00000 0.00001 0.00001 -0.00616 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13998 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00001 -0.00001 -3.14125 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.301641D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763390 -1.700800 2.596275 2 9 0 -3.549679 -1.000830 1.766245 3 9 0 -6.991768 -0.957120 -1.399345 4 8 0 -0.814816 0.236822 -1.265349 5 7 0 -2.119625 2.019200 0.700806 6 7 0 1.555890 -1.052508 0.249827 7 7 0 -1.849203 2.725860 -0.421420 8 7 0 -3.659253 3.572142 0.623343 9 7 0 8.633541 0.989533 -1.670741 10 6 0 -1.514228 -0.222223 -0.134382 11 6 0 -0.878648 -1.580627 0.289034 12 6 0 -1.367595 0.817624 1.004309 13 6 0 -2.998772 -0.433033 -0.467701 14 6 0 -0.818980 -2.561754 -0.886248 15 6 0 0.489616 -1.408079 0.897915 16 6 0 -3.943027 -0.806642 0.487159 17 6 0 -3.470907 -0.247038 -1.766969 18 6 0 2.659184 -0.984059 1.074758 19 6 0 -5.286085 -0.989060 0.207853 20 6 0 -4.810032 -0.419413 -2.100348 21 6 0 -3.204324 2.529762 1.300473 22 6 0 2.417786 -1.300006 2.383205 23 6 0 -5.695312 -0.787524 -1.100892 24 6 0 3.954269 -0.573945 0.498315 25 6 0 -2.799582 3.644633 -0.421999 26 6 0 5.152440 -0.726660 1.207246 27 6 0 3.990795 -0.017039 -0.785949 28 6 0 6.357929 -0.324167 0.655468 29 6 0 5.190875 0.386957 -1.349320 30 6 0 6.380057 0.235749 -0.627407 31 6 0 7.626299 0.652337 -1.204516 32 1 0 -1.530036 -1.997408 1.061967 33 1 0 -0.313504 1.081815 1.108119 34 1 0 -1.735825 0.429443 1.952796 35 1 0 -0.160502 -2.178866 -1.666691 36 1 0 -1.815186 -2.714671 -1.308010 37 1 0 -0.436329 -3.526906 -0.546309 38 1 0 -1.012981 1.183569 -1.365838 39 1 0 -2.758168 0.034215 -2.532302 40 1 0 -5.982958 -1.275961 0.984856 41 1 0 -5.163904 -0.272592 -3.113441 42 1 0 -3.613771 2.120653 2.212658 43 1 0 3.102717 -1.306791 3.218058 44 1 0 -2.867110 4.390582 -1.200648 45 1 0 5.152900 -1.174206 2.194825 46 1 0 3.064552 0.097254 -1.336303 47 1 0 7.280895 -0.447209 1.210415 48 1 0 5.210572 0.819803 -2.343027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447636 0.000000 3 F 8.755599 4.676628 0.000000 4 O 4.599701 4.266360 6.292709 0.000000 5 N 5.073753 3.507249 6.083329 2.957222 0.000000 6 N 2.560109 5.326258 8.705821 3.094895 4.811255 7 N 5.960490 4.643890 6.400520 2.824444 1.353472 8 N 7.159340 4.714903 5.975880 4.773085 2.188169 9 N 9.347973 12.814260 15.748441 9.486958 11.059612 10 C 3.851003 2.891656 5.669537 1.406764 2.467392 11 C 2.834447 3.106883 6.372567 2.392343 3.829926 12 C 3.663047 2.940886 6.368562 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419631 2.855127 14 C 3.920855 4.114476 6.398549 2.824140 5.019518 15 C 1.745011 4.151597 7.839125 3.014458 4.311987 16 C 5.234334 1.352218 3.588364 3.734409 3.369840 17 C 6.251447 3.613587 3.610516 2.746008 3.612715 18 C 2.534318 6.247273 9.963071 4.362949 5.656538 19 C 6.542727 2.333202 2.343813 4.864706 4.395350 20 C 7.400219 4.108172 2.353828 4.133959 4.586020 21 C 5.943022 3.577890 5.813097 4.189364 1.340465 22 C 1.715535 6.006728 10.147165 5.111116 5.868193 23 C 7.497863 3.587439 1.341132 4.989547 4.889720 24 C 3.981576 7.622277 11.115919 5.148983 6.607389 25 C 7.097774 5.189546 6.301251 4.032829 2.089274 26 C 4.705541 8.724364 12.422931 6.530710 7.789683 27 C 4.968967 8.021240 11.039778 4.836132 6.610139 28 C 6.079533 9.992617 13.521734 7.446645 8.795587 29 C 6.287215 9.382429 12.256665 6.008154 7.765992 30 C 6.759386 10.288749 13.447101 7.223099 8.785752 31 C 8.190408 11.681647 14.707692 8.451555 10.024051 32 H 2.775226 2.359689 6.080359 3.304500 4.075682 33 H 3.334255 3.904276 7.419154 2.568789 2.075251 34 H 3.346352 2.317444 6.386262 3.352883 2.059638 35 H 4.388052 4.965817 6.944806 2.534709 5.202592 36 H 4.787529 3.923871 5.467570 3.116708 5.151461 37 H 3.827509 4.628381 7.092619 3.850443 5.928580 38 H 5.212812 4.584362 6.350556 0.972470 2.488766 39 H 6.458634 4.491694 4.493296 2.328699 3.847193 40 H 6.949128 2.570431 2.608404 5.836235 5.085678 41 H 8.353050 5.191087 2.597651 4.752843 5.391514 42 H 5.823247 3.153895 5.824957 4.845566 2.128019 43 H 2.452409 6.815845 11.105913 6.150670 6.683683 44 H 8.043760 6.191581 6.756493 4.633554 3.130130 45 H 4.439173 8.714850 12.667207 7.041125 8.082051 46 H 4.898318 7.387804 10.111639 3.882526 5.892315 47 H 6.780116 10.858949 14.518256 8.493400 9.732042 48 H 7.108275 9.845954 12.367097 6.148703 8.027157 6 7 8 9 10 6 N 0.000000 7 N 5.130428 0.000000 8 N 6.980302 2.254774 0.000000 9 N 7.612599 10.698764 12.768926 0.000000 10 C 3.203531 2.980904 4.424080 10.334698 0.000000 11 C 2.491470 4.471303 5.864687 10.046303 1.558366 12 C 3.551535 2.430229 3.603359 10.354138 1.549000 13 C 4.652261 3.361882 4.203336 11.780565 1.536038 14 C 3.034551 5.407059 6.926088 10.128042 2.553836 15 C 1.297455 4.929521 6.487766 8.869614 2.547015 16 C 5.509525 4.205732 4.390082 12.886150 2.574282 17 C 5.475849 3.643975 4.509457 12.167828 2.548440 18 C 1.379295 6.027238 7.802909 6.864821 4.411325 19 C 6.842398 5.099880 4.860430 14.184497 3.864204 20 C 6.815357 4.634441 4.967423 13.524029 3.842685 21 C 6.049475 2.199937 1.323639 12.301848 3.533929 22 C 2.314179 6.502362 7.985320 7.766085 4.791722 23 C 7.380690 5.253390 5.111283 14.449869 4.328415 24 C 2.458250 6.739058 8.670143 5.389328 5.516201 25 C 6.440855 1.321879 1.355371 11.803610 4.085025 26 C 3.736041 7.974676 9.821740 4.831790 6.819010 27 C 2.841441 6.462349 8.566888 4.832301 5.547244 28 C 4.873870 8.821528 10.748311 3.509339 7.912339 29 C 4.224032 7.476240 9.610492 3.509752 6.841460 30 C 5.069688 8.600221 10.652870 2.595174 7.922913 31 C 6.470817 9.731283 11.799577 1.160002 9.244419 32 H 3.327964 4.961004 5.978782 10.940193 2.140743 33 H 2.964225 2.720431 4.198901 9.369108 2.164732 34 H 3.991449 3.305040 3.917088 10.998522 2.197746 35 H 2.808509 5.334674 7.110528 9.347405 2.830017 36 H 4.068635 5.512402 6.830426 11.091826 2.771331 37 H 3.274968 6.411621 7.883641 10.194367 3.500354 38 H 3.769550 1.992449 4.082264 9.653290 1.934937 39 H 5.247123 3.539350 4.825659 11.464116 2.713516 40 H 7.577891 5.922847 5.388358 15.027532 4.725739 41 H 7.554830 5.217752 5.568618 13.929962 4.711418 42 H 6.375504 3.227746 2.152861 12.897941 3.925016 43 H 3.356744 7.350481 8.732741 7.730684 5.807867 44 H 7.161985 2.101102 2.150414 12.002212 4.923939 45 H 4.091004 8.431174 10.131703 5.633758 7.126154 46 H 2.472614 5.647262 7.818223 5.649925 4.744671 47 H 5.836506 9.802547 11.669904 3.492125 8.900185 48 H 4.856453 7.560823 9.749283 3.492492 7.154499 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526766 2.528179 0.000000 14 C 1.532141 3.910931 3.075407 0.000000 15 C 1.507534 2.900743 3.870979 2.495321 0.000000 16 C 3.166816 3.088452 1.393901 3.837491 4.492080 17 C 3.567269 3.638324 1.394849 3.628539 4.912776 18 C 3.672808 4.412027 5.890270 4.293285 2.217677 19 C 4.447701 4.387825 2.448947 4.860602 5.831851 20 C 4.744822 4.797866 2.438521 4.689580 6.168737 21 C 4.829811 2.528379 3.456421 6.032839 5.414226 22 C 3.915454 4.551354 6.182104 4.770533 2.436309 23 C 5.075545 5.073215 2.792477 5.193513 6.529446 24 C 4.941083 5.524014 7.021240 5.352785 3.585983 25 C 5.612388 3.475186 4.082783 6.531275 6.171782 26 C 6.160065 6.703496 8.326699 6.588486 4.722493 27 C 5.226077 5.710870 7.009164 5.442387 4.126578 28 C 7.353980 7.817232 9.424501 7.674094 5.972499 29 C 6.587466 6.981302 8.277678 6.710268 5.511266 30 C 7.538428 7.938967 9.403999 7.727817 6.302862 31 C 8.919134 9.262633 10.705749 9.041815 7.719959 32 H 1.093360 2.820304 2.635211 2.149332 2.110265 33 H 2.842339 1.091642 3.462461 4.184328 2.624645 34 H 2.746496 1.088993 2.863163 4.224693 3.072759 35 H 2.167599 4.191690 3.541368 1.090545 2.755716 36 H 2.171107 4.245499 2.704231 1.092562 3.447521 37 H 2.163664 4.706019 4.018002 1.092473 2.726277 38 H 3.224504 2.424306 2.713561 3.780884 3.754866 39 H 3.755029 3.880083 2.130443 3.634419 4.939100 40 H 5.160520 5.068042 3.424299 5.641007 6.474507 41 H 5.625940 5.705821 3.422496 5.392496 7.024429 42 H 4.988057 2.864140 3.752847 6.272082 5.569407 43 H 4.950297 5.421947 7.181674 5.813774 3.495943 44 H 6.467493 4.458296 4.880758 7.254561 7.021114 45 H 6.338517 6.921096 8.607446 6.861607 4.845914 46 H 4.583212 5.063727 6.148135 4.728076 3.726668 47 H 8.289254 8.742921 10.415749 8.629906 6.866032 48 H 7.054673 7.380850 8.513505 7.064888 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630683 6.796810 0.000000 19 C 1.383868 2.783054 7.992425 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512656 4.146190 6.839489 4.231980 4.779279 22 C 6.655700 7.280754 1.367527 8.011147 8.550967 23 C 2.364904 2.384065 8.635375 1.385964 1.384970 24 C 7.900732 7.769917 1.475711 9.254233 9.142751 25 C 4.684856 4.171897 7.311853 5.296274 4.834793 26 C 9.124279 9.134446 2.510007 10.489540 10.501687 27 C 8.074021 7.529429 2.484058 9.380457 8.907531 28 C 10.313623 10.123249 3.780473 11.671569 11.503345 29 C 9.392843 8.694989 3.763681 10.681053 10.061432 30 C 10.435272 9.928402 4.269682 11.759961 11.305613 31 C 11.783026 11.147789 5.704832 13.092694 12.514531 32 H 2.751519 3.851448 4.310059 3.981731 4.821688 33 H 4.138273 4.472267 3.620197 5.461279 5.724221 34 H 2.923652 4.159902 4.699473 4.202537 5.157449 35 H 4.563942 3.834161 4.110199 5.585799 4.990177 36 H 3.375043 3.006869 5.356546 4.162057 3.855530 37 H 4.556844 4.632083 4.321589 5.525355 5.585769 38 H 3.997462 2.872097 4.913239 5.045417 4.186484 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151577 3.865440 8.647539 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413915 4.632905 7.091123 4.060319 5.146357 43 H 7.573010 8.317818 2.212377 8.918200 9.575201 44 H 5.569328 4.710924 8.037671 6.064310 5.265021 45 H 9.262134 9.535486 2.740315 10.628017 10.875579 46 H 7.297137 6.558676 2.673345 8.561404 7.928416 47 H 11.252943 11.158231 4.654763 12.618547 12.536045 48 H 9.718212 8.765732 4.630847 10.952569 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888218 0.000000 23 C 4.793325 8.844430 0.000000 24 C 7.843590 2.537864 9.783532 0.000000 25 C 2.091330 7.716188 5.337618 8.016101 0.000000 26 C 8.969308 3.031491 11.090760 1.400543 9.219398 27 C 7.912591 3.763495 9.721806 1.400290 7.723310 28 C 9.999881 4.411583 12.189345 2.421708 10.038541 29 C 9.060484 4.946474 10.952178 2.422041 8.678696 30 C 10.041891 5.207871 12.127894 2.794155 9.794307 31 C 11.273956 6.619063 13.399600 4.229327 10.874979 32 H 4.832742 4.221059 4.846783 5.693992 5.970471 33 H 3.238887 3.841726 6.110485 4.618147 3.884569 34 H 2.644496 4.519815 5.146218 5.958143 4.136264 35 H 6.343508 4.880740 5.734988 4.918777 6.513612 36 H 6.019798 5.791753 4.337300 6.413433 6.495751 37 H 6.910544 4.656943 5.955558 5.393382 7.551912 38 H 3.704515 5.656291 5.087202 5.589051 3.184275 39 H 4.595321 7.261739 3.369126 7.389946 4.182130 40 H 4.722706 8.516365 2.161401 9.973868 6.027053 41 H 5.583527 9.420760 2.144272 9.812068 5.308345 42 H 1.080324 6.936114 4.875441 8.214321 3.150689 43 H 7.627256 1.079887 9.814697 2.942653 8.520783 44 H 3.135597 8.553182 5.900971 8.606056 1.080414 45 H 9.184902 2.744478 11.344381 2.162216 9.659759 46 H 7.222775 4.025591 8.807581 2.146609 6.914326 47 H 10.900013 5.074695 13.184836 3.404349 11.001089 48 H 9.327889 5.884770 11.093454 3.405004 8.708190 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803778 6.149490 8.073721 7.527958 8.391099 33 H 5.758208 4.829282 6.832986 6.067950 6.966465 34 H 7.024288 6.363509 8.231637 7.673653 8.518363 35 H 6.212550 4.762612 7.163957 5.943182 7.049070 36 H 7.669845 6.423331 8.738968 7.662029 8.736716 37 H 6.492356 5.654735 7.606823 6.901346 7.786352 38 H 6.948537 5.178370 7.790331 6.254814 7.490037 39 H 8.782988 6.971433 9.664033 8.044325 9.336830 40 H 11.151157 10.207664 12.381919 11.535520 12.559013 41 H 11.193814 9.449394 12.122705 10.524665 11.819552 42 H 9.271705 8.449308 10.384450 9.654801 10.559140 43 H 2.929382 4.299327 4.257796 5.300012 5.282801 44 H 9.813119 8.162718 10.524988 8.999013 10.153883 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797784 0.000000 33 H 8.280894 3.311147 0.000000 34 H 9.882696 2.593362 1.778220 0.000000 35 H 8.298409 3.058451 4.284276 4.731343 0.000000 36 H 10.024425 2.492503 4.744052 4.530409 1.775871 37 H 9.105234 2.474290 4.898217 4.856636 1.774414 38 H 8.657101 4.034872 2.572952 3.479158 3.481839 39 H 10.487242 4.307501 4.508494 4.617088 3.520636 40 H 13.918462 4.511646 6.141418 4.677975 6.461187 41 H 12.964906 5.797759 6.571329 6.157218 5.546260 42 H 11.839435 4.756519 3.631936 2.540552 6.742425 43 H 6.622699 5.156363 4.672028 5.294042 5.938845 44 H 11.139395 6.907503 4.774855 5.187932 7.120433 45 H 4.583610 6.828079 6.012664 7.077061 6.644764 46 H 4.597285 5.590129 4.284369 5.828563 3.961168 47 H 2.675854 8.947494 7.747469 9.089603 8.163992 48 H 2.675816 8.060177 6.518778 8.176730 6.188528 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980345 4.815882 0.000000 39 H 3.153486 4.692193 2.393184 0.000000 40 H 4.969653 6.178698 6.022933 4.948357 0.000000 41 H 4.520757 6.287343 4.733358 2.493876 4.298097 42 H 6.245829 7.042937 4.521932 5.253564 4.319437 43 H 6.830314 5.623542 6.644769 8.319550 9.356155 44 H 7.183500 8.308036 3.708101 4.556655 6.826027 45 H 7.949661 6.654961 7.500367 9.294676 11.201862 46 H 5.632012 5.100470 4.219861 5.944615 9.440919 47 H 9.706829 8.492713 8.836566 10.724853 13.291633 48 H 7.932530 7.349120 6.310296 8.009606 11.864323 41 42 43 44 45 41 H 0.000000 42 H 6.041346 0.000000 43 H 10.463960 7.607195 0.000000 44 H 5.538883 4.166622 9.360761 0.000000 45 H 11.637312 9.365412 2.295176 10.335214 0.000000 46 H 8.426298 7.828747 4.766026 7.323638 4.294959 47 H 13.175706 11.237979 4.714518 11.497802 2.454781 48 H 10.460239 10.015763 6.315942 8.905303 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833809 0.0627135 0.0596581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8963841199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8542682483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000002 -0.000007 -0.000007 Rot= 1.000000 0.000003 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3053 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3439 2642. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000003458 -0.000002223 2 9 0.000000387 -0.000002315 -0.000000182 3 9 -0.000000359 0.000002039 0.000000448 4 8 -0.000000552 0.000001346 0.000000578 5 7 -0.000000040 -0.000000987 0.000003491 6 7 -0.000000318 -0.000000669 -0.000001490 7 7 -0.000000186 0.000000586 0.000004029 8 7 0.000000765 -0.000000900 0.000005697 9 7 -0.000000532 0.000001928 -0.000000494 10 6 0.000000265 0.000000077 0.000000260 11 6 0.000000091 -0.000000571 -0.000001851 12 6 0.000000505 -0.000001395 0.000001601 13 6 -0.000000007 0.000000689 0.000000219 14 6 -0.000000331 0.000001327 -0.000003075 15 6 0.000000369 -0.000000881 -0.000002178 16 6 0.000000234 -0.000000466 -0.000000148 17 6 -0.000000413 0.000002400 0.000000524 18 6 0.000000295 -0.000001336 -0.000001682 19 6 -0.000000251 -0.000000092 -0.000000150 20 6 -0.000000412 0.000002822 0.000000658 21 6 0.000000292 -0.000001447 0.000004258 22 6 0.000000602 -0.000003451 -0.000002220 23 6 -0.000000210 0.000001603 0.000000632 24 6 0.000000164 -0.000000909 -0.000001595 25 6 -0.000000200 0.000000870 0.000005620 26 6 0.000000229 -0.000001773 -0.000002126 27 6 -0.000000173 0.000000928 -0.000000849 28 6 0.000000068 -0.000001014 -0.000001900 29 6 -0.000000250 0.000001547 -0.000000513 30 6 -0.000000195 0.000000614 -0.000000976 31 6 0.000000007 0.000001412 -0.000000932 32 1 0.000000121 -0.000001509 -0.000002157 33 1 0.000000335 -0.000001414 0.000001742 34 1 0.000000384 -0.000002522 0.000001046 35 1 -0.000000447 0.000002193 -0.000002748 36 1 -0.000000403 0.000001730 -0.000003101 37 1 -0.000000184 0.000000714 -0.000004534 38 1 -0.000000299 0.000001895 0.000001875 39 1 -0.000000546 0.000003362 0.000000752 40 1 0.000000258 -0.000001138 -0.000000153 41 1 -0.000000708 0.000004251 0.000000967 42 1 0.000000554 -0.000002929 0.000003743 43 1 0.000000792 -0.000004412 -0.000002336 44 1 -0.000000164 0.000001617 0.000006663 45 1 0.000000465 -0.000003122 -0.000002556 46 1 -0.000000307 0.000001640 -0.000000486 47 1 0.000000292 -0.000001833 -0.000002144 48 1 -0.000000511 0.000002953 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006663 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000108 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.27D-11 DEPred=-1.30D-10 R=-2.52D-01 Trust test=-2.52D-01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.03442514D-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: 0.60874 0.39126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.56128 -0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87491 0.00000 -0.00000 0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 -0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94514 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92598 0.00000 0.00000 -0.00000 0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 0.00000 0.00000 1.87427 A21 1.93201 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A23 1.87800 -0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 -0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 -0.00000 0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 0.00000 -0.00000 0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 -0.00000 0.00000 2.09035 A45 2.00378 0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 -0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 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A73 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A74 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 -0.00000 0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 -0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 -0.00000 0.00000 0.00000 3.12250 D5 -2.84332 -0.00000 -0.00001 -0.00000 -0.00001 -2.84333 D6 -0.75756 0.00000 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0.00000 0.00000 0.00287 D80 -3.13719 0.00000 0.00000 -0.00000 0.00000 -3.13719 D81 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D82 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 -0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13046 -0.00000 -0.00000 0.00000 -0.00000 3.13046 D88 0.00411 -0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92623 -0.00000 -0.00001 -0.00001 -0.00002 -2.92625 D90 0.21698 -0.00000 -0.00001 -0.00001 -0.00002 0.21697 D91 0.23001 -0.00000 -0.00001 -0.00001 -0.00002 0.22999 D92 -2.90996 0.00000 -0.00001 -0.00001 -0.00002 -2.90998 D93 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.234219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700836 2.596263 2 9 0 -3.549680 -1.000789 1.766257 3 9 0 -6.991777 -0.957110 -1.399325 4 8 0 -0.814823 0.236804 -1.265367 5 7 0 -2.119608 2.019198 0.700795 6 7 0 1.555885 -1.052515 0.249822 7 7 0 -1.849199 2.725852 -0.421437 8 7 0 -3.659215 3.572163 0.623361 9 7 0 8.633529 0.989585 -1.670713 10 6 0 -1.514228 -0.222231 -0.134392 11 6 0 -0.878653 -1.580638 0.289023 12 6 0 -1.367581 0.817620 1.004294 13 6 0 -2.998774 -0.433036 -0.467701 14 6 0 -0.818987 -2.561762 -0.886260 15 6 0 0.489612 -1.408095 0.897906 16 6 0 -3.943030 -0.806619 0.487168 17 6 0 -3.470911 -0.247065 -1.766972 18 6 0 2.659180 -0.984075 1.074753 19 6 0 -5.286091 -0.989031 0.207869 20 6 0 -4.810038 -0.419435 -2.100344 21 6 0 -3.204287 2.529778 1.300483 22 6 0 2.417782 -1.300040 2.383197 23 6 0 -5.695319 -0.787519 -1.100878 24 6 0 3.954263 -0.573950 0.498316 25 6 0 -2.799564 3.644639 -0.421999 26 6 0 5.152433 -0.726651 1.207254 27 6 0 3.990791 -0.017045 -0.785948 28 6 0 6.357920 -0.324144 0.655481 29 6 0 5.190869 0.386965 -1.349313 30 6 0 6.380048 0.235771 -0.627393 31 6 0 7.626289 0.652375 -1.204495 32 1 0 -1.530043 -1.997418 1.061955 33 1 0 -0.313487 1.081807 1.108094 34 1 0 -1.735804 0.429443 1.952786 35 1 0 -0.160509 -2.178872 -1.666704 36 1 0 -1.815193 -2.714677 -1.308022 37 1 0 -0.436336 -3.526914 -0.546326 38 1 0 -1.012990 1.183550 -1.365862 39 1 0 -2.758171 0.034168 -2.532313 40 1 0 -5.982964 -1.275910 0.984881 41 1 0 -5.163911 -0.272633 -3.113439 42 1 0 -3.613724 2.120675 2.212677 43 1 0 3.102714 -1.306836 3.218049 44 1 0 -2.867098 4.390588 -1.200648 45 1 0 5.152892 -1.174195 2.194834 46 1 0 3.064549 0.097238 -1.336308 47 1 0 7.280884 -0.447174 1.210435 48 1 0 5.210566 0.819811 -2.343020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755593 4.676628 0.000000 4 O 4.599715 4.266360 6.292705 0.000000 5 N 5.073767 3.507226 6.083333 2.957227 0.000000 6 N 2.560109 5.326260 8.705821 3.094899 4.811242 7 N 5.960510 4.643866 6.400514 2.824449 1.353472 8 N 7.159347 4.714881 5.975914 4.773100 2.188169 9 N 9.347973 12.814247 15.748443 9.486956 11.059572 10 C 3.851009 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106900 6.372566 2.392342 3.829928 12 C 3.663059 2.940876 6.368566 2.407125 1.449637 13 C 5.014882 2.369896 4.133600 2.419628 2.855130 14 C 3.920850 4.114507 6.398553 2.824131 5.019518 15 C 1.745011 4.151603 7.839123 3.014464 4.311986 16 C 5.234335 1.352219 3.588365 3.734407 3.369829 17 C 6.251443 3.613587 3.610516 2.746004 3.612733 18 C 2.534319 6.247271 9.963070 4.362959 5.656528 19 C 6.542725 2.333202 2.343813 4.864703 4.395342 20 C 7.400213 4.108172 2.353828 4.133955 4.586036 21 C 5.943027 3.577869 5.813126 4.189375 1.340465 22 C 1.715535 6.006727 10.147161 5.111130 5.868197 23 C 7.497858 3.587439 1.341132 4.989543 4.889724 24 C 3.981576 7.622272 11.115919 5.148989 6.607370 25 C 7.097790 5.189522 6.301262 4.032841 2.089274 26 C 4.705541 8.724357 12.422930 6.530715 7.789658 27 C 4.968968 8.021234 11.039780 4.836135 6.610119 28 C 6.079533 9.992608 13.521734 7.446648 8.795555 29 C 6.287216 9.382421 12.256667 6.008155 7.765965 30 C 6.759386 10.288739 13.447102 7.223101 8.785719 31 C 8.190409 11.681635 14.707693 8.451554 10.024014 32 H 2.775225 2.359713 6.080352 3.304500 4.075688 33 H 3.334277 3.904271 7.419157 2.568791 2.075251 34 H 3.346357 2.317435 6.386269 3.352883 2.059637 35 H 4.388050 4.965841 6.944812 2.534697 5.202588 36 H 4.787524 3.923907 5.467577 3.116697 5.151465 37 H 3.827500 4.628419 7.092624 3.850436 5.928582 38 H 5.212833 4.584354 6.350546 0.972470 2.488772 39 H 6.458629 4.491695 4.493296 2.328694 3.847220 40 H 6.949126 2.570430 2.608405 5.836232 5.085662 41 H 8.353042 5.191087 2.597650 4.752838 5.391536 42 H 5.823245 3.153876 5.824995 4.845576 2.128019 43 H 2.452409 6.815842 11.105908 6.150686 6.683690 44 H 8.043779 6.191557 6.756502 4.633566 3.130130 45 H 4.439173 8.714844 12.667205 7.041131 8.082028 46 H 4.898319 7.387800 10.111642 3.882530 5.892301 47 H 6.780115 10.858938 14.518255 8.493402 9.732008 48 H 7.108275 9.845946 12.367100 6.148702 8.027129 6 7 8 9 10 6 N 0.000000 7 N 5.130424 0.000000 8 N 6.980290 2.254773 0.000000 9 N 7.612600 10.698734 12.768870 0.000000 10 C 3.203527 2.980905 4.424092 10.334687 0.000000 11 C 2.491470 4.471305 5.864697 10.046304 1.558366 12 C 3.551519 2.430230 3.603360 10.354102 1.549000 13 C 4.652259 3.361880 4.203358 11.780559 1.536038 14 C 3.034555 5.407057 6.926102 10.128055 2.553835 15 C 1.297454 4.929525 6.487766 8.869614 2.547015 16 C 5.509525 4.205716 4.390084 12.886142 2.574282 17 C 5.475846 3.643988 4.509507 12.167828 2.548439 18 C 1.379296 6.027240 7.802895 6.864821 4.411323 19 C 6.842399 5.099864 4.860437 14.184492 3.864204 20 C 6.815353 4.634450 4.967477 13.524031 3.842684 21 C 6.049459 2.199936 1.323639 12.301793 3.533939 22 C 2.314179 6.502377 7.985316 7.766085 4.791725 23 C 7.380690 5.253385 5.111316 14.449869 4.328415 24 C 2.458250 6.739051 8.670117 5.389328 5.516196 25 C 6.440850 1.321879 1.355371 11.803568 4.085033 26 C 3.736043 7.974664 9.821704 4.831790 6.819004 27 C 2.841440 6.462340 8.566864 4.832301 5.547238 28 C 4.873872 8.821510 10.748266 3.509339 7.912332 29 C 4.224031 7.476222 9.610458 3.509752 6.841452 30 C 5.069688 8.600200 10.652826 2.595174 7.922904 31 C 6.470818 9.731257 11.799526 1.160001 9.244409 32 H 3.327965 4.961007 5.978794 10.940194 2.140744 33 H 2.964206 2.720434 4.198896 9.369065 2.164732 34 H 3.991429 3.305039 3.917086 10.998480 2.197746 35 H 2.808516 5.334668 7.110538 9.347420 2.830014 36 H 4.068639 5.512399 6.830448 11.091839 2.771331 37 H 3.274973 6.411620 7.883655 10.194384 3.500353 38 H 3.769555 1.992456 4.082277 9.653284 1.934936 39 H 5.247117 3.539378 4.825720 11.464119 2.713514 40 H 7.577893 5.922824 5.388351 15.027525 4.725739 41 H 7.554827 5.217768 5.568685 13.929968 4.711417 42 H 6.375484 3.227746 2.152861 12.897879 3.925026 43 H 3.356744 7.350501 8.732738 7.730684 5.807872 44 H 7.161984 2.101102 2.150413 12.002175 4.923947 45 H 4.091007 8.431164 10.131666 5.633758 7.126150 46 H 2.472611 5.647258 7.818210 5.649925 4.744666 47 H 5.836508 9.802526 11.669854 3.492126 8.900177 48 H 4.856452 7.560804 9.749249 3.492492 7.154491 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528181 0.000000 14 C 1.532141 3.910930 3.075409 0.000000 15 C 1.507534 2.900739 3.870977 2.495322 0.000000 16 C 3.166824 3.088448 1.393901 3.837509 4.492082 17 C 3.567259 3.638333 1.394849 3.628523 4.912770 18 C 3.672808 4.412014 5.890268 4.293287 2.217677 19 C 4.447706 4.387824 2.448947 4.860619 5.831853 20 C 4.744814 4.797874 2.438521 4.689568 6.168731 21 C 4.829819 2.528380 3.456440 6.032851 5.414222 22 C 3.915454 4.551355 6.182103 4.770531 2.436310 23 C 5.075543 5.073218 2.792477 5.193517 6.529443 24 C 4.941083 5.523994 7.021238 5.352790 3.585983 25 C 5.612395 3.475188 4.082794 6.531282 6.171787 26 C 6.160068 6.703473 8.326696 6.588496 4.722495 27 C 5.226075 5.710847 7.009162 5.442390 4.126577 28 C 7.353982 7.817203 9.424496 7.674106 5.972500 29 C 6.587465 6.981274 8.277674 6.710274 5.511265 30 C 7.538429 7.938936 9.403995 7.727827 6.302862 31 C 8.919135 9.262599 10.705744 9.041827 7.719960 32 H 1.093361 2.820311 2.635206 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184325 2.624644 34 H 2.746496 1.088993 2.863166 4.224695 3.072750 35 H 2.167598 4.191684 3.541370 1.090545 2.755718 36 H 2.171107 4.245502 2.704236 1.092562 3.447521 37 H 2.163665 4.706019 4.018004 1.092473 2.726276 38 H 3.224504 2.424310 2.713555 3.780876 3.754874 39 H 3.755013 3.880094 2.130443 3.634388 4.939091 40 H 5.160530 5.068038 3.424298 5.641032 6.474510 41 H 5.625928 5.705831 3.422496 5.392477 7.024421 42 H 4.988063 2.864141 3.752870 6.272096 5.569399 43 H 4.950297 5.421951 7.181674 5.813771 3.495943 44 H 6.467501 4.458298 4.880767 7.254569 7.021121 45 H 6.338521 6.921075 8.607443 6.861619 4.845917 46 H 4.583209 5.063708 6.148134 4.728073 3.726666 47 H 8.289257 8.742891 10.415743 8.629920 6.866033 48 H 7.054671 7.380822 8.513502 7.064891 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630681 6.796808 0.000000 19 C 1.383869 2.783054 7.992424 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512659 4.146230 6.839471 4.231989 4.779322 22 C 6.655699 7.280753 1.367527 8.011144 8.550964 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900728 7.769916 1.475711 9.254231 9.142750 25 C 4.684848 4.171932 7.311850 5.296267 4.834827 26 C 9.124273 9.134444 2.510006 10.489537 10.501686 27 C 8.074018 7.529429 2.484058 9.380456 8.907532 28 C 10.313617 10.123247 3.780473 11.671564 11.503345 29 C 9.392838 8.694990 3.763681 10.681051 10.061434 30 C 10.435266 9.928402 4.269683 11.759958 11.305614 31 C 11.783019 11.147789 5.704832 13.092690 12.514533 32 H 2.751525 3.851433 4.310060 3.981734 4.821673 33 H 4.138271 4.472274 3.620184 5.461278 5.724227 34 H 2.923651 4.159910 4.699453 4.202539 5.157458 35 H 4.563957 3.834148 4.110204 5.585815 4.990168 36 H 3.375068 3.006850 5.356549 4.162080 3.855516 37 H 4.556865 4.632066 4.321591 5.525376 5.585756 38 H 3.997453 2.872094 4.913251 5.045407 4.186478 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647537 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413924 4.632947 7.091098 4.060337 5.146405 43 H 7.573007 8.317818 2.212377 8.918196 9.575198 44 H 5.569319 4.710959 8.037674 6.064301 5.265054 45 H 9.262129 9.535484 2.740315 10.628014 10.875577 46 H 7.297135 6.558677 2.673346 8.561404 7.928418 47 H 11.252936 11.158229 4.654763 12.618541 12.536044 48 H 9.718207 8.765734 4.630847 10.952568 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888210 0.000000 23 C 4.793353 8.844426 0.000000 24 C 7.843561 2.537864 9.783531 0.000000 25 C 2.091330 7.716196 5.337630 8.016088 0.000000 26 C 8.969270 3.031490 11.090758 1.400543 9.219377 27 C 7.912563 3.763497 9.721807 1.400290 7.723297 28 C 9.999836 4.411582 12.189344 2.421708 10.038512 29 C 9.060448 4.946476 10.952179 2.422041 8.678673 30 C 10.041846 5.207871 12.127894 2.794155 9.794277 31 C 11.273905 6.619063 13.399600 4.229327 10.874942 32 H 4.832752 4.221059 4.846776 5.693993 5.970479 33 H 3.238882 3.841733 6.110487 4.618122 3.884569 34 H 2.644494 4.519806 5.146224 5.958116 4.136263 35 H 6.343514 4.880741 5.734993 4.918784 6.513616 36 H 6.019817 5.791751 4.337307 6.413439 6.495762 37 H 6.910556 4.656937 5.955563 5.393388 7.551920 38 H 3.704526 5.656312 5.087194 5.589058 3.184287 39 H 4.595369 7.261738 3.369126 7.389946 4.182182 40 H 4.722702 8.516361 2.161401 9.973865 6.027035 41 H 5.583578 9.420756 2.144272 9.812068 5.308390 42 H 1.080324 6.936097 4.875478 8.214284 3.150689 43 H 7.627249 1.079887 9.814694 2.942653 8.520795 44 H 3.135597 8.553195 5.900981 8.606049 1.080414 45 H 9.184864 2.744475 11.344379 2.162216 9.659738 46 H 7.222757 4.025594 8.807583 2.146609 6.914321 47 H 10.899962 5.074693 13.184834 3.404349 11.001055 48 H 9.327854 5.884771 11.093456 3.405004 8.708166 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149489 8.073724 7.527957 8.391101 33 H 5.758180 4.829252 6.832952 6.067915 6.966427 34 H 7.024256 6.363482 8.231601 7.673621 8.518327 35 H 6.212562 4.762617 7.163971 5.943190 7.049083 36 H 7.669854 6.423334 8.738980 7.662035 8.736726 37 H 6.492368 5.654737 7.606838 6.901353 7.786364 38 H 6.948542 5.178373 7.790333 6.254813 7.490036 39 H 8.782987 6.971435 9.664033 8.044327 9.336832 40 H 11.151152 10.207661 12.381913 11.535517 12.559008 41 H 11.193814 9.449397 12.122707 10.524670 11.819556 42 H 9.271658 8.449274 10.384396 9.654759 10.559088 43 H 2.929379 4.299329 4.257794 5.300014 5.282801 44 H 9.813103 8.162710 10.524964 8.998996 10.153858 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280853 3.311157 0.000000 34 H 9.882656 2.593371 1.778220 0.000000 35 H 8.298423 3.058451 4.284266 4.731339 0.000000 36 H 10.024437 2.492501 4.744052 4.530415 1.775871 37 H 9.105249 2.474292 4.898215 4.856639 1.774414 38 H 8.657097 4.034873 2.572958 3.479161 3.481826 39 H 10.487244 4.307482 4.508502 4.617097 3.520607 40 H 13.918456 4.511654 6.141415 4.677974 6.461208 41 H 12.964911 5.797741 6.571337 6.157229 5.546244 42 H 11.839377 4.756531 3.631929 2.540550 6.742432 43 H 6.622699 5.156363 4.672039 5.294035 5.938845 44 H 11.139363 6.907511 4.774856 5.187931 7.120438 45 H 4.583610 6.828084 6.012641 7.077032 6.644779 46 H 4.597284 5.590127 4.284344 5.828540 3.961167 47 H 2.675855 8.947498 7.747434 9.089566 8.164009 48 H 2.675816 8.060176 6.518742 8.176698 6.188534 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980333 4.815875 0.000000 39 H 3.153449 4.692160 2.393187 0.000000 40 H 4.969685 6.178729 6.022921 4.948357 0.000000 41 H 4.520733 6.287320 4.733354 2.493876 4.298097 42 H 6.245852 7.042951 4.521942 5.253610 4.319442 43 H 6.830311 5.623534 6.644793 8.319551 9.356149 44 H 7.183510 8.308043 3.708113 4.556708 6.826006 45 H 7.949673 6.654976 7.500374 9.294675 11.201858 46 H 5.632011 5.100465 4.219866 5.944617 9.440918 47 H 9.706843 8.492731 8.836567 10.724853 13.291626 48 H 7.932535 7.349124 6.310292 8.009609 11.864319 41 42 43 44 45 41 H 0.000000 42 H 6.041400 0.000000 43 H 10.463958 7.607177 0.000000 44 H 5.538930 4.166622 9.360778 0.000000 45 H 11.637311 9.365364 2.295168 10.335199 0.000000 46 H 8.426302 7.828724 4.766030 7.323639 4.294959 47 H 13.175708 11.237919 4.714514 11.497773 2.454781 48 H 10.460246 10.015723 6.315945 8.905285 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833800 0.0627136 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8960647791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8539489518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2225 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1629 980. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003443 -0.000002405 2 9 0.000000365 -0.000002252 -0.000000503 3 9 -0.000000382 0.000002036 0.000000491 4 8 -0.000000244 0.000001840 0.000000666 5 7 0.000000133 -0.000000859 0.000003039 6 7 -0.000000038 -0.000000521 -0.000001494 7 7 0.000000075 0.000000581 0.000004358 8 7 0.000000061 -0.000000813 0.000005686 9 7 -0.000000362 0.000001943 -0.000000592 10 6 -0.000000090 0.000000149 0.000000265 11 6 0.000000141 -0.000000350 -0.000001702 12 6 0.000000236 -0.000001234 0.000001459 13 6 -0.000000196 0.000000725 0.000000069 14 6 -0.000000262 0.000001111 -0.000003156 15 6 0.000000320 -0.000001259 -0.000001874 16 6 0.000000185 -0.000000609 0.000000225 17 6 -0.000000374 0.000002478 0.000000691 18 6 0.000000089 -0.000001532 -0.000002024 19 6 0.000000047 -0.000000177 0.000000075 20 6 -0.000000544 0.000002884 0.000000706 21 6 0.000000610 -0.000001826 0.000004353 22 6 0.000000590 -0.000003245 -0.000002079 23 6 -0.000000234 0.000001607 0.000000250 24 6 0.000000160 -0.000000803 -0.000001534 25 6 0.000000149 0.000000508 0.000005557 26 6 0.000000359 -0.000001787 -0.000002096 27 6 -0.000000193 0.000000974 -0.000000878 28 6 0.000000086 -0.000001045 -0.000001896 29 6 -0.000000181 0.000001570 -0.000000481 30 6 -0.000000056 0.000000652 -0.000001098 31 6 -0.000000383 0.000001292 -0.000000716 32 1 0.000000220 -0.000001407 -0.000002181 33 1 0.000000282 -0.000001516 0.000001627 34 1 0.000000466 -0.000002630 0.000001071 35 1 -0.000000454 0.000002174 -0.000002712 36 1 -0.000000378 0.000001746 -0.000003077 37 1 -0.000000224 0.000000703 -0.000004480 38 1 -0.000000232 0.000001818 0.000001933 39 1 -0.000000623 0.000003418 0.000000817 40 1 0.000000189 -0.000001208 -0.000000179 41 1 -0.000000734 0.000004275 0.000000980 42 1 0.000000511 -0.000002856 0.000003786 43 1 0.000000769 -0.000004378 -0.000002300 44 1 -0.000000168 0.000001674 0.000006612 45 1 0.000000466 -0.000003128 -0.000002608 46 1 -0.000000324 0.000001652 -0.000000460 47 1 0.000000266 -0.000001865 -0.000002184 48 1 -0.000000527 0.000002936 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006612 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000073 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -6.00D-11 DEPred=-4.23D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-8.12440000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87491 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91082 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 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2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 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-3.13068 D102 0.02398 -0.00000 0.00000 0.00000 0.00000 0.02398 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00930 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.356829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763389 -1.700784 2.596278 2 9 0 -3.549679 -1.000832 1.766246 3 9 0 -6.991768 -0.957113 -1.399344 4 8 0 -0.814816 0.236823 -1.265347 5 7 0 -2.119630 2.019198 0.700807 6 7 0 1.555892 -1.052511 0.249826 7 7 0 -1.849207 2.725860 -0.421417 8 7 0 -3.659265 3.572133 0.623340 9 7 0 8.633546 0.989526 -1.670741 10 6 0 -1.514227 -0.222223 -0.134381 11 6 0 -0.878646 -1.580627 0.289034 12 6 0 -1.367598 0.817624 1.004311 13 6 0 -2.998771 -0.433034 -0.467700 14 6 0 -0.818977 -2.561752 -0.886249 15 6 0 0.489618 -1.408076 0.897916 16 6 0 -3.943027 -0.806642 0.487159 17 6 0 -3.470905 -0.247039 -1.766968 18 6 0 2.659186 -0.984056 1.074757 19 6 0 -5.286085 -0.989057 0.207854 20 6 0 -4.810031 -0.419410 -2.100347 21 6 0 -3.204334 2.529755 1.300471 22 6 0 2.417787 -1.299994 2.383207 23 6 0 -5.695312 -0.787520 -1.100891 24 6 0 3.954271 -0.573946 0.498314 25 6 0 -2.799591 3.644629 -0.421999 26 6 0 5.152443 -0.726667 1.207244 27 6 0 3.990799 -0.017038 -0.785949 28 6 0 6.357932 -0.324175 0.655465 29 6 0 5.190879 0.386957 -1.349320 30 6 0 6.380061 0.235744 -0.627407 31 6 0 7.626304 0.652330 -1.204516 32 1 0 -1.530033 -1.997409 1.061967 33 1 0 -0.313507 1.081818 1.108123 34 1 0 -1.735828 0.429442 1.952797 35 1 0 -0.160499 -2.178861 -1.666692 36 1 0 -1.815182 -2.714668 -1.308012 37 1 0 -0.436324 -3.526903 -0.546313 38 1 0 -1.012982 1.183570 -1.365835 39 1 0 -2.758166 0.034214 -2.532302 40 1 0 -5.982959 -1.275957 0.984857 41 1 0 -5.163903 -0.272588 -3.113440 42 1 0 -3.613784 2.120643 2.212654 43 1 0 3.102717 -1.306772 3.218060 44 1 0 -2.867120 4.390578 -1.200647 45 1 0 5.152901 -1.174215 2.194822 46 1 0 3.064555 0.097259 -1.336303 47 1 0 7.280898 -0.447221 1.210412 48 1 0 5.210576 0.819805 -2.343026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447634 0.000000 3 F 8.755599 4.676628 0.000000 4 O 4.599696 4.266359 6.292709 0.000000 5 N 5.073744 3.507246 6.083321 2.957223 0.000000 6 N 2.560109 5.326261 8.705823 3.094897 4.811262 7 N 5.960480 4.643889 6.400513 2.824445 1.353472 8 N 7.159330 4.714896 5.975860 4.773083 2.188169 9 N 9.347972 12.814264 15.748444 9.486962 11.059623 10 C 3.850997 2.891656 5.669537 1.406764 2.467391 11 C 2.834447 3.106884 6.372570 2.392343 3.829927 12 C 3.663038 2.940885 6.368559 2.407124 1.449637 13 C 5.014879 2.369896 4.133600 2.419630 2.855125 14 C 3.920860 4.114479 6.398553 2.824138 5.019517 15 C 1.745011 4.151598 7.839127 3.014457 4.311988 16 C 5.234332 1.352218 3.588364 3.734408 3.369836 17 C 6.251444 3.613587 3.610516 2.746008 3.612712 18 C 2.534318 6.247275 9.963073 4.362949 5.656541 19 C 6.542726 2.333202 2.343813 4.864705 4.395343 20 C 7.400218 4.108172 2.353828 4.133958 4.586015 21 C 5.943013 3.577883 5.813081 4.189362 1.340465 22 C 1.715535 6.006728 10.147166 5.111112 5.868190 23 C 7.497862 3.587439 1.341132 4.989546 4.889712 24 C 3.981576 7.622280 11.115921 5.148984 6.607396 25 C 7.097765 5.189542 6.301237 4.032829 2.089274 26 C 4.705540 8.724366 12.422933 6.530712 7.789692 27 C 4.968967 8.021243 11.039781 4.836134 6.610147 28 C 6.079533 9.992620 13.521736 7.446647 8.795597 29 C 6.287215 9.382433 12.256668 6.008158 7.766001 30 C 6.759385 10.288752 13.447104 7.223103 8.785762 31 C 8.190408 11.681650 14.707695 8.451559 10.024062 32 H 2.775227 2.359691 6.080363 3.304500 4.075683 33 H 3.334245 3.904275 7.419151 2.568791 2.075251 34 H 3.346344 2.317442 6.386258 3.352883 2.059638 35 H 4.388056 4.965818 6.944810 2.534707 5.202590 36 H 4.787533 3.923873 5.467576 3.116706 5.151459 37 H 3.827519 4.628384 7.092624 3.850442 5.928580 38 H 5.212805 4.584362 6.350553 0.972470 2.488766 39 H 6.458630 4.491695 4.493296 2.328698 3.847192 40 H 6.949127 2.570431 2.608404 5.836234 5.085670 41 H 8.353048 5.191087 2.597650 4.752842 5.391508 42 H 5.823239 3.153885 5.824937 4.845564 2.128019 43 H 2.452409 6.815844 11.105913 6.150666 6.683678 44 H 8.043751 6.191578 6.756479 4.633553 3.130130 45 H 4.439173 8.714852 12.667208 7.041125 8.082059 46 H 4.898318 7.387807 10.111642 3.882529 5.892320 47 H 6.780115 10.858951 14.518258 8.493402 9.732053 48 H 7.108274 9.845958 12.367101 6.148708 8.027166 6 7 8 9 10 6 N 0.000000 7 N 5.130434 0.000000 8 N 6.980309 2.254774 0.000000 9 N 7.612599 10.698775 12.768942 0.000000 10 C 3.203534 2.980905 4.424078 10.334701 0.000000 11 C 2.491470 4.471305 5.864686 10.046303 1.558366 12 C 3.551541 2.430229 3.603359 10.354145 1.549000 13 C 4.652263 3.361882 4.203330 11.780568 1.536038 14 C 3.034547 5.407059 6.926084 10.128040 2.553835 15 C 1.297455 4.929521 6.487766 8.869614 2.547014 16 C 5.509527 4.205730 4.390072 12.886153 2.574281 17 C 5.475850 3.643973 4.509448 12.167830 2.548440 18 C 1.379295 6.027241 7.802914 6.864821 4.411325 19 C 6.842400 5.099875 4.860414 14.184500 3.864204 20 C 6.815358 4.634438 4.967409 13.524031 3.842685 21 C 6.049482 2.199937 1.323639 12.301861 3.533927 22 C 2.314179 6.502357 7.985318 7.766084 4.791719 23 C 7.380693 5.253385 5.111266 14.449872 4.328415 24 C 2.458250 6.739064 8.670152 5.389328 5.516203 25 C 6.440862 1.321879 1.355371 11.803624 4.085024 26 C 3.736041 7.974684 9.821753 4.831790 6.819011 27 C 2.841443 6.462356 8.566897 4.832301 5.547247 28 C 4.873870 8.821538 10.748325 3.509339 7.912342 29 C 4.224034 7.476248 9.610504 3.509752 6.841464 30 C 5.069688 8.600231 10.652884 2.595174 7.922916 31 C 6.470818 9.731294 11.799592 1.160002 9.244422 32 H 3.327964 4.961006 5.978781 10.940193 2.140744 33 H 2.964235 2.720430 4.198902 9.369117 2.164733 34 H 3.991456 3.305039 3.917087 10.998529 2.197746 35 H 2.808505 5.334673 7.110523 9.347402 2.830016 36 H 4.068632 5.512401 6.830420 11.091823 2.771330 37 H 3.274963 6.411621 7.883638 10.194362 3.500353 38 H 3.769553 1.992451 4.082262 9.653296 1.934937 39 H 5.247123 3.539351 4.825653 11.464119 2.713516 40 H 7.577894 5.922842 5.388341 15.027536 4.725739 41 H 7.554832 5.217748 5.568603 13.929965 4.711418 42 H 6.375512 3.227746 2.152861 12.897956 3.925013 43 H 3.356744 7.350474 8.732736 7.730681 5.807864 44 H 7.161991 2.101102 2.150414 12.002227 4.923939 45 H 4.091002 8.431181 10.131715 5.633759 7.126155 46 H 2.472617 5.647266 7.818229 5.649925 4.744674 47 H 5.836505 9.802557 11.669920 3.492125 8.900187 48 H 4.856455 7.560832 9.749294 3.492491 7.154504 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526766 2.528179 0.000000 14 C 1.532141 3.910931 3.075407 0.000000 15 C 1.507534 2.900744 3.870979 2.495322 0.000000 16 C 3.166818 3.088450 1.393901 3.837493 4.492081 17 C 3.567270 3.638324 1.394848 3.628538 4.912776 18 C 3.672807 4.412029 5.890270 4.293284 2.217677 19 C 4.447703 4.387822 2.448947 4.860606 5.831853 20 C 4.744824 4.797864 2.438521 4.689581 6.168737 21 C 4.829810 2.528379 3.456414 6.032836 5.414226 22 C 3.915454 4.551351 6.182102 4.770536 2.436310 23 C 5.075547 5.073212 2.792477 5.193517 6.529447 24 C 4.941083 5.524020 7.021242 5.352783 3.585983 25 C 5.612388 3.475186 4.082780 6.531272 6.171783 26 C 6.160064 6.703503 8.326701 6.588482 4.722493 27 C 5.226078 5.710876 7.009166 5.442386 4.126579 28 C 7.353980 7.817238 9.424503 7.674090 5.972498 29 C 6.587467 6.981309 8.277681 6.710267 5.511267 30 C 7.538428 7.938974 9.404002 7.727815 6.302862 31 C 8.919135 9.262640 10.705752 9.041813 7.719960 32 H 1.093360 2.820306 2.635212 2.149332 2.110265 33 H 2.842341 1.091642 3.462461 4.184330 2.624647 34 H 2.746497 1.088993 2.863162 4.224694 3.072761 35 H 2.167599 4.191690 3.541367 1.090545 2.755716 36 H 2.171107 4.245499 2.704231 1.092562 3.447522 37 H 2.163665 4.706020 4.018002 1.092473 2.726278 38 H 3.224504 2.424307 2.713560 3.780883 3.754865 39 H 3.755029 3.880083 2.130443 3.634416 4.939099 40 H 5.160523 5.068039 3.424299 5.641012 6.474509 41 H 5.625942 5.705819 3.422496 5.392498 7.024429 42 H 4.988055 2.864141 3.752839 6.272078 5.569408 43 H 4.950297 5.421942 7.181671 5.813778 3.495943 44 H 6.467493 4.458296 4.880755 7.254559 7.021115 45 H 6.338514 6.921102 8.607446 6.861602 4.845912 46 H 4.583215 5.063731 6.148138 4.728076 3.726670 47 H 8.289253 8.742928 10.415750 8.629901 6.866031 48 H 7.054675 7.380857 8.513509 7.064887 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630684 6.796809 0.000000 19 C 1.383868 2.783054 7.992426 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512646 4.146182 6.839494 4.231966 4.779268 22 C 6.655700 7.280753 1.367527 8.011147 8.550966 23 C 2.364904 2.384065 8.635376 1.385964 1.384970 24 C 7.900734 7.769918 1.475711 9.254235 9.142752 25 C 4.684851 4.171892 7.311857 5.296264 4.834784 26 C 9.124280 9.134447 2.510006 10.489542 10.501688 27 C 8.074024 7.529431 2.484058 9.380460 8.907533 28 C 10.313625 10.123250 3.780473 11.671571 11.503346 29 C 9.392847 8.694992 3.763681 10.681057 10.061435 30 C 10.435275 9.928404 4.269682 11.759964 11.305615 31 C 11.783029 11.147792 5.704832 13.092697 12.514534 32 H 2.751521 3.851448 4.310059 3.981734 4.821690 33 H 4.138272 4.472267 3.620201 5.461277 5.724220 34 H 2.923649 4.159901 4.699477 4.202534 5.157446 35 H 4.563943 3.834160 4.110197 5.585802 4.990177 36 H 3.375045 3.006868 5.356545 4.162061 3.855531 37 H 4.556847 4.632083 4.321588 5.525360 5.585771 38 H 3.997461 2.872096 4.913239 5.045415 4.186482 39 H 3.350832 1.082975 6.587523 3.865994 2.145346 40 H 2.151577 3.865440 8.647541 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413902 4.632895 7.091129 4.060302 5.146344 43 H 7.573008 8.317815 2.212377 8.918200 9.575199 44 H 5.569323 4.710920 8.037675 6.064301 5.265012 45 H 9.262134 9.535485 2.740314 10.628018 10.875579 46 H 7.297140 6.558678 2.673346 8.561407 7.928418 47 H 11.252945 11.158232 4.654763 12.618549 12.536046 48 H 9.718216 8.765736 4.630847 10.952574 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888216 0.000000 23 C 4.793311 8.844430 0.000000 24 C 7.843599 2.537864 9.783534 0.000000 25 C 2.091330 7.716184 5.337607 8.016109 0.000000 26 C 8.969319 3.031491 11.090761 1.400543 9.219409 27 C 7.912599 3.763494 9.721809 1.400290 7.723318 28 C 9.999894 4.411583 12.189347 2.421708 10.038554 29 C 9.060495 4.946473 10.952181 2.422041 8.678707 30 C 10.041903 5.207870 12.127897 2.794155 9.794319 31 C 11.273969 6.619062 13.399603 4.229327 10.874992 32 H 4.832741 4.221060 4.846786 5.693993 5.970471 33 H 3.238888 3.841722 6.110483 4.618155 3.884570 34 H 2.644495 4.519813 5.146214 5.958149 4.136264 35 H 6.343504 4.880742 5.734991 4.918774 6.513609 36 H 6.019792 5.791755 4.337304 6.413431 6.495748 37 H 6.910542 4.656948 5.955563 5.393379 7.551910 38 H 3.704514 5.656287 5.087200 5.589054 3.184275 39 H 4.595317 7.261737 3.369126 7.389946 4.182128 40 H 4.722691 8.516366 2.161401 9.973870 6.027043 41 H 5.583515 9.420759 2.144272 9.812068 5.308335 42 H 1.080324 6.936114 4.875423 8.214331 3.150689 43 H 7.627252 1.079887 9.814697 2.942652 8.520777 44 H 3.135597 8.553178 5.900960 8.606064 1.080414 45 H 9.184913 2.744479 11.344381 2.162215 9.659769 46 H 7.222782 4.025590 8.807583 2.146609 6.914332 47 H 10.900026 5.074694 13.184838 3.404348 11.001102 48 H 9.327899 5.884768 11.093457 3.405004 8.708200 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435172 32 H 6.803777 6.149492 8.073720 7.527959 8.391099 33 H 5.758216 4.829290 6.832995 6.067959 6.966474 34 H 7.024295 6.363515 8.231644 7.673660 8.518370 35 H 6.212546 4.762610 7.163953 5.943180 7.049067 36 H 7.669841 6.423330 8.738965 7.662028 8.736713 37 H 6.492350 5.654732 7.606817 6.901343 7.786347 38 H 6.948540 5.178373 7.790336 6.254819 7.490043 39 H 8.782988 6.971435 9.664034 8.044327 9.336832 40 H 11.151159 10.207667 12.381922 11.535524 12.559016 41 H 11.193815 9.449396 12.122706 10.524668 11.819554 42 H 9.271718 8.449318 10.384464 9.654813 10.559154 43 H 2.929382 4.299325 4.257795 5.300009 5.282798 44 H 9.813130 8.162726 10.525000 8.999024 10.153896 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797784 0.000000 33 H 8.280903 3.311149 0.000000 34 H 9.882703 2.593364 1.778220 0.000000 35 H 8.298406 3.058451 4.284278 4.731343 0.000000 36 H 10.024422 2.492503 4.744054 4.530409 1.775871 37 H 9.105229 2.474291 4.898220 4.856637 1.774414 38 H 8.657107 4.034872 2.572953 3.479158 3.481836 39 H 10.487245 4.307501 4.508495 4.617087 3.520633 40 H 13.918465 4.511650 6.141416 4.677971 6.461191 41 H 12.964909 5.797761 6.571328 6.157215 5.546261 42 H 11.839449 4.756517 3.631938 2.540552 6.742420 43 H 6.622696 5.156365 4.672021 5.294039 5.938848 44 H 11.139409 6.907504 4.774856 5.187932 7.120430 45 H 4.583610 6.828076 6.012672 7.077068 6.644759 46 H 4.597284 5.590132 4.284376 5.828568 3.961168 47 H 2.675854 8.947493 7.747478 9.089611 8.163987 48 H 2.675816 8.060179 6.518786 8.176736 6.188527 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980343 4.815881 0.000000 39 H 3.153483 4.692191 2.393184 0.000000 40 H 4.969658 6.178705 6.022931 4.948357 0.000000 41 H 4.520758 6.287345 4.733356 2.493876 4.298097 42 H 6.245822 7.042934 4.521931 5.253558 4.319418 43 H 6.830317 5.623549 6.644763 8.319547 9.356156 44 H 7.183497 8.308034 3.708101 4.556653 6.826017 45 H 7.949656 6.654954 7.500370 9.294675 11.201864 46 H 5.632013 5.100470 4.219864 5.944617 9.440922 47 H 9.706825 8.492706 8.836571 10.724854 13.291636 48 H 7.932530 7.349118 6.310302 8.009609 11.864327 41 42 43 44 45 41 H 0.000000 42 H 6.041332 0.000000 43 H 10.463959 7.607194 0.000000 44 H 5.538873 4.166622 9.360754 0.000000 45 H 11.637312 9.365424 2.295179 10.335225 0.000000 46 H 8.426300 7.828753 4.766024 7.323643 4.294959 47 H 13.175707 11.237994 4.714518 11.497816 2.454782 48 H 10.460243 10.015774 6.315938 8.905314 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833816 0.0627134 0.0596581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8966785963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8545626969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2555 212. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003534 -0.000002188 2 9 0.000000402 -0.000002307 -0.000000171 3 9 -0.000000352 0.000002032 0.000000449 4 8 -0.000000417 0.000001473 0.000000606 5 7 0.000000095 -0.000000935 0.000003522 6 7 -0.000000113 -0.000000487 -0.000001665 7 7 -0.000000181 0.000000543 0.000003941 8 7 0.000000735 -0.000000795 0.000005748 9 7 -0.000000448 0.000001939 -0.000000517 10 6 0.000000153 0.000000126 0.000000046 11 6 -0.000000023 -0.000000502 -0.000001916 12 6 0.000000438 -0.000001468 0.000001583 13 6 -0.000000027 0.000000647 0.000000505 14 6 -0.000000317 0.000001292 -0.000003010 15 6 0.000000169 -0.000001031 -0.000002060 16 6 0.000000138 -0.000000481 -0.000000337 17 6 -0.000000448 0.000002382 0.000000486 18 6 0.000000424 -0.000001410 -0.000001545 19 6 -0.000000195 -0.000000097 -0.000000160 20 6 -0.000000456 0.000002861 0.000000654 21 6 0.000000165 -0.000001414 0.000004193 22 6 0.000000536 -0.000003384 -0.000002280 23 6 -0.000000200 0.000001567 0.000000690 24 6 0.000000096 -0.000000866 -0.000001602 25 6 -0.000000217 0.000000819 0.000005663 26 6 0.000000164 -0.000001758 -0.000002062 27 6 -0.000000171 0.000000811 -0.000000753 28 6 0.000000150 -0.000001034 -0.000001884 29 6 -0.000000288 0.000001621 -0.000000603 30 6 -0.000000182 0.000000578 -0.000000949 31 6 -0.000000054 0.000001427 -0.000000925 32 1 0.000000163 -0.000001481 -0.000002159 33 1 0.000000337 -0.000001435 0.000001677 34 1 0.000000414 -0.000002556 0.000001144 35 1 -0.000000439 0.000002201 -0.000002769 36 1 -0.000000384 0.000001741 -0.000003081 37 1 -0.000000183 0.000000698 -0.000004500 38 1 -0.000000299 0.000001822 0.000001906 39 1 -0.000000535 0.000003375 0.000000763 40 1 0.000000255 -0.000001123 -0.000000169 41 1 -0.000000690 0.000004225 0.000000960 42 1 0.000000623 -0.000002920 0.000003758 43 1 0.000000703 -0.000004425 -0.000002398 44 1 -0.000000145 0.000001606 0.000006674 45 1 0.000000484 -0.000003099 -0.000002617 46 1 -0.000000314 0.000001646 -0.000000499 47 1 0.000000283 -0.000001826 -0.000002147 48 1 -0.000000509 0.000002933 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006674 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000702 RMS 0.000000111 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -9.09D-13 DEPred=-2.36D-11 R= 3.86D-02 Trust test= 3.86D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.28668453D-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= 2.70540786D-03 Quartic linear search produced a step of -0.43184. Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87491 0.00000 -0.00000 0.00000 -0.00000 1.87491 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 -0.00000 0.00000 -0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91082 0.00000 -0.00000 0.00000 -0.00000 1.91082 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92105 A15 1.94513 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 -0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93201 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A23 1.87800 -0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90052 -0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 0.00000 -0.00000 2.03145 A30 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 0.00000 -0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 0.00000 -0.00000 0.00000 -0.00000 2.00378 A46 2.07391 0.00000 -0.00000 0.00000 0.00000 2.07391 A47 2.20541 -0.00000 0.00000 -0.00000 0.00000 2.20541 A48 2.04651 0.00000 -0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 -0.00000 0.00000 2.09691 A54 1.92753 0.00000 -0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 -0.00000 0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 -0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 -0.00000 0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 0.00000 -0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 -0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 -0.00000 0.00000 0.00000 2.13099 A63 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 -0.00000 0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 -0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 0.00000 2.10182 A71 2.07405 -0.00000 -0.00000 0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 -0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 -0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 -0.00000 0.00000 0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84332 0.00000 -0.00000 0.00000 -0.00000 -2.84333 D6 -0.75756 -0.00000 -0.00000 0.00000 -0.00000 -0.75756 D7 1.35558 0.00000 -0.00000 0.00000 -0.00000 1.35557 D8 3.03744 0.00000 0.00001 0.00000 0.00001 3.03745 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02790 0.00000 0.00000 0.00000 0.00000 -1.02790 D11 1.05850 0.00000 0.00000 -0.00000 0.00000 1.05851 D12 3.12158 -0.00000 0.00000 -0.00000 0.00000 3.12158 D13 1.97346 0.00000 0.00001 -0.00000 0.00001 1.97347 D14 -2.22332 0.00000 0.00001 -0.00000 0.00001 -2.22331 D15 -0.16024 0.00000 0.00001 -0.00000 0.00001 -0.16023 D16 -0.01597 -0.00000 -0.00000 -0.00000 -0.00000 -0.01597 D17 3.13219 0.00000 -0.00000 0.00000 -0.00000 3.13219 D18 -3.02903 -0.00000 -0.00001 -0.00000 -0.00001 -3.02904 D19 0.11913 -0.00000 -0.00001 0.00000 -0.00001 0.11912 D20 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D22 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D23 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D25 3.13554 -0.00000 0.00000 -0.00000 -0.00000 3.13554 D26 0.01435 0.00000 0.00000 0.00000 0.00000 0.01435 D27 -3.13415 -0.00000 0.00000 -0.00000 0.00000 -3.13415 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D30 -0.92147 0.00000 0.00000 0.00000 0.00001 -0.92146 D31 1.25028 0.00000 0.00000 0.00000 0.00001 1.25029 D32 -2.98726 0.00000 0.00001 0.00000 0.00001 -2.98725 D33 -2.99229 0.00000 0.00000 0.00000 0.00001 -2.99228 D34 -0.82054 0.00000 0.00000 0.00000 0.00001 -0.82053 D35 1.22511 0.00000 0.00000 0.00000 0.00001 1.22512 D36 1.17457 -0.00000 0.00000 0.00000 0.00000 1.17457 D37 -2.93687 0.00000 0.00000 0.00000 0.00000 -2.93686 D38 -0.89122 -0.00000 0.00000 0.00000 0.00000 -0.89122 D39 1.23003 0.00000 0.00000 -0.00000 0.00000 1.23003 D40 -0.85413 0.00000 0.00000 -0.00000 0.00000 -0.85413 D41 -2.96133 0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99835 -0.00000 0.00000 -0.00000 0.00000 -2.99835 D43 1.20069 -0.00000 0.00000 -0.00000 0.00000 1.20069 D44 -0.90652 -0.00000 0.00000 -0.00000 0.00000 -0.90652 D45 -0.88812 0.00000 0.00000 0.00000 0.00000 -0.88812 D46 -2.97228 0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20370 0.00000 0.00000 0.00000 0.00000 1.20370 D48 -3.07181 0.00000 0.00001 0.00000 0.00001 -3.07181 D49 0.06327 0.00000 0.00001 0.00000 0.00001 0.06328 D50 1.14848 0.00000 0.00001 0.00000 0.00001 1.14849 D51 -1.99962 0.00000 0.00001 0.00000 0.00001 -1.99961 D52 -0.97022 0.00000 0.00001 0.00000 0.00001 -0.97021 D53 2.16486 0.00000 0.00001 0.00000 0.00001 2.16487 D54 1.11856 -0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98384 -0.00000 -0.00000 0.00000 0.00000 -0.98384 D56 -3.07148 -0.00000 -0.00000 0.00000 -0.00000 -3.07148 D57 -1.07260 0.00000 -0.00000 0.00000 0.00000 -1.07260 D58 3.10819 0.00000 -0.00000 0.00000 0.00000 3.10819 D59 1.02054 0.00000 -0.00000 0.00000 0.00000 1.02054 D60 -3.12418 0.00000 -0.00000 0.00000 0.00000 -3.12418 D61 1.05661 0.00000 -0.00000 0.00000 0.00000 1.05661 D62 -1.03104 0.00000 -0.00000 0.00000 0.00000 -1.03104 D63 1.92990 0.00000 0.00001 -0.00001 0.00000 1.92991 D64 -1.22244 0.00000 0.00001 -0.00000 0.00000 -1.22243 D65 -2.17098 -0.00000 0.00001 -0.00001 0.00000 -2.17098 D66 0.95986 0.00000 0.00001 -0.00001 0.00000 0.95987 D67 -0.10484 0.00000 0.00001 -0.00001 0.00000 -0.10483 D68 3.02601 0.00000 0.00001 -0.00001 0.00000 3.02601 D69 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D70 3.13083 -0.00000 0.00000 -0.00000 -0.00000 3.13083 D71 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13272 0.00000 -0.00000 0.00000 -0.00000 -3.13272 D74 0.01629 0.00000 -0.00000 0.00000 -0.00000 0.01629 D75 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00165 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 -0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 -0.00000 0.00000 -0.00000 -3.12335 D87 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92622 -0.00000 -0.00001 0.00001 -0.00001 -2.92622 D90 0.21699 -0.00000 -0.00001 0.00001 -0.00000 0.21699 D91 0.23002 -0.00000 -0.00001 0.00001 -0.00000 0.23002 D92 -2.90995 -0.00000 -0.00001 0.00001 -0.00000 -2.90995 D93 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 -0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 -0.00000 0.00000 0.00000 0.02398 D103 0.00930 0.00000 -0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 -0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.097022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700800 2.596272 2 9 0 -3.549680 -1.000810 1.766252 3 9 0 -6.991774 -0.957107 -1.399332 4 8 0 -0.814820 0.236810 -1.265359 5 7 0 -2.119618 2.019197 0.700801 6 7 0 1.555890 -1.052520 0.249822 7 7 0 -1.849202 2.725855 -0.421427 8 7 0 -3.659238 3.572147 0.623350 9 7 0 8.633538 0.989561 -1.670723 10 6 0 -1.514228 -0.222230 -0.134387 11 6 0 -0.878649 -1.580635 0.289028 12 6 0 -1.367589 0.817620 1.004302 13 6 0 -2.998773 -0.433037 -0.467700 14 6 0 -0.818982 -2.561759 -0.886256 15 6 0 0.489615 -1.408087 0.897910 16 6 0 -3.943029 -0.806630 0.487165 17 6 0 -3.470909 -0.247054 -1.766970 18 6 0 2.659183 -0.984066 1.074754 19 6 0 -5.286089 -0.989041 0.207863 20 6 0 -4.810035 -0.419423 -2.100345 21 6 0 -3.204310 2.529765 1.300476 22 6 0 2.417783 -1.300009 2.383202 23 6 0 -5.695317 -0.787517 -1.100883 24 6 0 3.954268 -0.573950 0.498314 25 6 0 -2.799576 3.644633 -0.421999 26 6 0 5.152438 -0.726665 1.207246 27 6 0 3.990795 -0.017039 -0.785948 28 6 0 6.357927 -0.324164 0.655472 29 6 0 5.190874 0.386965 -1.349314 30 6 0 6.380055 0.235758 -0.627399 31 6 0 7.626297 0.652356 -1.204503 32 1 0 -1.530037 -1.997417 1.061960 33 1 0 -0.313496 1.081811 1.108107 34 1 0 -1.735815 0.429442 1.952791 35 1 0 -0.160503 -2.178868 -1.666698 36 1 0 -1.815187 -2.714672 -1.308020 37 1 0 -0.436332 -3.526911 -0.546322 38 1 0 -1.012986 1.183557 -1.365850 39 1 0 -2.758169 0.034186 -2.532307 40 1 0 -5.982963 -1.275929 0.984871 41 1 0 -5.163908 -0.272611 -3.113438 42 1 0 -3.613753 2.120658 2.212664 43 1 0 3.102713 -1.306789 3.218056 44 1 0 -2.867107 4.390582 -1.200648 45 1 0 5.152897 -1.174215 2.194823 46 1 0 3.064552 0.097254 -1.336304 47 1 0 7.280891 -0.447204 1.210422 48 1 0 5.210571 0.819816 -2.343019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447635 0.000000 3 F 8.755595 4.676628 0.000000 4 O 4.599702 4.266360 6.292706 0.000000 5 N 5.073746 3.507236 6.083325 2.957226 0.000000 6 N 2.560109 5.326263 8.705824 3.094900 4.811256 7 N 5.960487 4.643878 6.400512 2.824449 1.353472 8 N 7.159329 4.714887 5.975883 4.773092 2.188169 9 N 9.347972 12.814256 15.748446 9.486961 11.059595 10 C 3.850999 2.891657 5.669537 1.406764 2.467393 11 C 2.834448 3.106894 6.372570 2.392342 3.829929 12 C 3.663040 2.940881 6.368561 2.407125 1.449637 13 C 5.014877 2.369897 4.133600 2.419629 2.855129 14 C 3.920860 4.114496 6.398556 2.824132 5.019518 15 C 1.745011 4.151602 7.839126 3.014460 4.311986 16 C 5.234331 1.352219 3.588364 3.734407 3.369832 17 C 6.251440 3.613587 3.610516 2.746005 3.612723 18 C 2.534318 6.247274 9.963072 4.362954 5.656533 19 C 6.542724 2.333202 2.343813 4.864703 4.395341 20 C 7.400213 4.108172 2.353828 4.133955 4.586025 21 C 5.943011 3.577875 5.813100 4.189369 1.340465 22 C 1.715535 6.006726 10.147163 5.111118 5.868186 23 C 7.497859 3.587439 1.341132 4.989544 4.889717 24 C 3.981576 7.622277 11.115921 5.148987 6.607382 25 C 7.097768 5.189532 6.301247 4.032836 2.089274 26 C 4.705540 8.724362 12.422932 6.530714 7.789676 27 C 4.968967 8.021240 11.039782 4.836136 6.610130 28 C 6.079533 9.992615 13.521736 7.446649 8.795576 29 C 6.287214 9.382428 12.256670 6.008158 7.765980 30 C 6.759385 10.288746 13.447105 7.223103 8.785739 31 C 8.190407 11.681643 14.707696 8.451558 10.024035 32 H 2.775227 2.359706 6.080360 3.304500 4.075688 33 H 3.334252 3.904273 7.419153 2.568791 2.075251 34 H 3.346342 2.317439 6.386263 3.352883 2.059638 35 H 4.388056 4.965832 6.944815 2.534701 5.202589 36 H 4.787533 3.923893 5.467580 3.116698 5.151462 37 H 3.827519 4.628404 7.092627 3.850437 5.928582 38 H 5.212813 4.584358 6.350549 0.972470 2.488769 39 H 6.458626 4.491695 4.493296 2.328695 3.847207 40 H 6.949126 2.570430 2.608405 5.836233 5.085664 41 H 8.353043 5.191087 2.597650 4.752839 5.391522 42 H 5.823233 3.153879 5.824962 4.845570 2.128019 43 H 2.452409 6.815841 11.105910 6.150672 6.683674 44 H 8.043756 6.191568 6.756488 4.633561 3.130130 45 H 4.439173 8.714848 12.667207 7.041129 8.082045 46 H 4.898318 7.387805 10.111644 3.882530 5.892307 47 H 6.780115 10.858945 14.518257 8.493404 9.732031 48 H 7.108274 9.845953 12.367103 6.148707 8.027144 6 7 8 9 10 6 N 0.000000 7 N 5.130433 0.000000 8 N 6.980303 2.254773 0.000000 9 N 7.612601 10.698751 12.768902 0.000000 10 C 3.203532 2.980907 4.424085 10.334695 0.000000 11 C 2.491470 4.471306 5.864692 10.046305 1.558366 12 C 3.551533 2.430229 3.603360 10.354122 1.549000 13 C 4.652263 3.361882 4.203344 11.780564 1.536038 14 C 3.034549 5.407058 6.926093 10.128049 2.553834 15 C 1.297454 4.929523 6.487765 8.869615 2.547014 16 C 5.509528 4.205723 4.390077 12.886148 2.574282 17 C 5.475849 3.643982 4.509478 12.167831 2.548439 18 C 1.379295 6.027239 7.802903 6.864821 4.411323 19 C 6.842402 5.099868 4.860423 14.184497 3.864204 20 C 6.815357 4.634444 4.967442 13.524033 3.842684 21 C 6.049474 2.199937 1.323639 12.301824 3.533933 22 C 2.314179 6.502360 7.985310 7.766083 4.791719 23 C 7.380693 5.253384 5.111288 14.449872 4.328414 24 C 2.458250 6.739057 8.670134 5.389328 5.516200 25 C 6.440859 1.321879 1.355371 11.803593 4.085030 26 C 3.736041 7.974675 9.821729 4.831790 6.819008 27 C 2.841444 6.462345 8.566877 4.832301 5.547243 28 C 4.873871 8.821524 10.748296 3.509339 7.912337 29 C 4.224034 7.476232 9.610478 3.509752 6.841459 30 C 5.069689 8.600214 10.652853 2.595174 7.922911 31 C 6.470819 9.731273 11.799556 1.160001 9.244416 32 H 3.327964 4.961009 5.978789 10.940194 2.140745 33 H 2.964224 2.720432 4.198899 9.369089 2.164733 34 H 3.991445 3.305039 3.917087 10.998503 2.197746 35 H 2.808507 5.334671 7.110531 9.347412 2.830015 36 H 4.068634 5.512399 6.830433 11.091833 2.771329 37 H 3.274966 6.411621 7.883647 10.194377 3.500353 38 H 3.769556 1.992454 4.082270 9.653289 1.934937 39 H 5.247121 3.539367 4.825688 11.464120 2.713515 40 H 7.577896 5.922831 5.388342 15.027532 4.725739 41 H 7.554830 5.217759 5.568643 13.929969 4.711417 42 H 6.375501 3.227746 2.152861 12.897915 3.925020 43 H 3.356744 7.350477 8.732726 7.730680 5.807864 44 H 7.161991 2.101102 2.150413 12.002197 4.923944 45 H 4.091003 8.431174 10.131693 5.633759 7.126152 46 H 2.472617 5.647257 7.818215 5.649925 4.744671 47 H 5.836506 9.802542 11.669888 3.492126 8.900182 48 H 4.856456 7.560813 9.749267 3.492491 7.154498 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526766 2.528180 0.000000 14 C 1.532141 3.910931 3.075408 0.000000 15 C 1.507534 2.900741 3.870978 2.495322 0.000000 16 C 3.166823 3.088449 1.393901 3.837503 4.492082 17 C 3.567264 3.638328 1.394849 3.628530 4.912772 18 C 3.672808 4.412021 5.890269 4.293286 2.217677 19 C 4.447707 4.387822 2.448947 4.860616 5.831854 20 C 4.744819 4.797869 2.438521 4.689576 6.168734 21 C 4.829815 2.528380 3.456427 6.032844 5.414224 22 C 3.915454 4.551347 6.182100 4.770537 2.436310 23 C 5.075547 5.073214 2.792477 5.193519 6.529446 24 C 4.941083 5.524006 7.021240 5.352787 3.585983 25 C 5.612393 3.475187 4.082788 6.531278 6.171784 26 C 6.160065 6.703488 8.326698 6.588488 4.722493 27 C 5.226078 5.710860 7.009165 5.442390 4.126578 28 C 7.353981 7.817221 9.424500 7.674098 5.972499 29 C 6.587468 6.981290 8.277679 6.710273 5.511267 30 C 7.538429 7.938954 9.403999 7.727822 6.302862 31 C 8.919136 9.262618 10.705749 9.041822 7.719960 32 H 1.093360 2.820310 2.635210 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184328 2.624645 34 H 2.746498 1.088993 2.863165 4.224695 3.072755 35 H 2.167598 4.191687 3.541370 1.090545 2.755717 36 H 2.171107 4.245500 2.704232 1.092562 3.447522 37 H 2.163665 4.706020 4.018003 1.092473 2.726279 38 H 3.224504 2.424308 2.713558 3.780878 3.754868 39 H 3.755020 3.880088 2.130444 3.634400 4.939094 40 H 5.160529 5.068037 3.424298 5.641026 6.474511 41 H 5.625936 5.705824 3.422496 5.392488 7.024425 42 H 4.988060 2.864141 3.752854 6.272087 5.569403 43 H 4.950297 5.421939 7.181669 5.813778 3.495943 44 H 6.467499 4.458297 4.880763 7.254564 7.021118 45 H 6.338516 6.921089 8.607444 6.861608 4.845913 46 H 4.583214 5.063717 6.148137 4.728079 3.726669 47 H 8.289254 8.742910 10.415747 8.629910 6.866032 48 H 7.054676 7.380837 8.513507 7.064893 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630683 6.796808 0.000000 19 C 1.383869 2.783054 7.992426 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512651 4.146206 6.839481 4.231974 4.779294 22 C 6.655698 7.280751 1.367527 8.011145 8.550964 23 C 2.364904 2.384065 8.635375 1.385964 1.384970 24 C 7.900732 7.769917 1.475711 9.254234 9.142752 25 C 4.684849 4.171913 7.311852 5.296264 4.834805 26 C 9.124277 9.134446 2.510006 10.489540 10.501687 27 C 8.074022 7.529431 2.484058 9.380460 8.907534 28 C 10.313622 10.123249 3.780473 11.671569 11.503346 29 C 9.392844 8.694993 3.763681 10.681056 10.061436 30 C 10.435272 9.928404 4.269682 11.759962 11.305616 31 C 11.783025 11.147792 5.704832 13.092695 12.514535 32 H 2.751526 3.851441 4.310059 3.981737 4.821683 33 H 4.138271 4.472270 3.620191 5.461277 5.724223 34 H 2.923650 4.159906 4.699464 4.202536 5.157452 35 H 4.563953 3.834155 4.110200 5.585812 4.990175 36 H 3.375059 3.006857 5.356547 4.162074 3.855524 37 H 4.556858 4.632073 4.321592 5.525371 5.585763 38 H 3.997457 2.872095 4.913243 5.045410 4.186480 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647540 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413911 4.632920 7.091113 4.060316 5.146372 43 H 7.573005 8.317814 2.212377 8.918196 9.575196 44 H 5.569321 4.710941 8.037672 6.064299 5.265034 45 H 9.262132 9.535484 2.740314 10.628016 10.875578 46 H 7.297139 6.558679 2.673346 8.561407 7.928420 47 H 11.252941 11.158231 4.654763 12.618546 12.536046 48 H 9.718214 8.765737 4.630847 10.952573 10.099860 21 22 23 24 25 21 C 0.000000 22 C 6.888207 0.000000 23 C 4.793329 8.844427 0.000000 24 C 7.843579 2.537864 9.783533 0.000000 25 C 2.091330 7.716183 5.337617 8.016097 0.000000 26 C 8.969296 3.031490 11.090760 1.400543 9.219394 27 C 7.912579 3.763494 9.721810 1.400290 7.723304 28 C 9.999865 4.411582 12.189346 2.421708 10.038533 29 C 9.060469 4.946473 10.952182 2.422041 8.678687 30 C 10.041873 5.207869 12.127897 2.794155 9.794296 31 C 11.273935 6.619061 13.399603 4.229327 10.874964 32 H 4.832749 4.221060 4.846783 5.693993 5.970477 33 H 3.238886 3.841721 6.110484 4.618138 3.884569 34 H 2.644494 4.519804 5.146219 5.958132 4.136263 35 H 6.343509 4.880743 5.734995 4.918778 6.513613 36 H 6.019804 5.791756 4.337308 6.413435 6.495754 37 H 6.910549 4.656949 5.955564 5.393385 7.551916 38 H 3.704520 5.656294 5.087196 5.589055 3.184282 39 H 4.595344 7.261735 3.369126 7.389946 4.182158 40 H 4.722693 8.516363 2.161401 9.973869 6.027036 41 H 5.583546 9.420756 2.144272 9.812069 5.308363 42 H 1.080324 6.936099 4.875447 8.214307 3.150689 43 H 7.627240 1.079887 9.814694 2.942651 8.520775 44 H 3.135597 8.553179 5.900969 8.606056 1.080414 45 H 9.184891 2.744478 11.344380 2.162215 9.659756 46 H 7.222766 4.025591 8.807585 2.146609 6.914322 47 H 10.899995 5.074693 13.184837 3.404348 11.001080 48 H 9.327873 5.884768 11.093459 3.405004 8.708178 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803778 6.149492 8.073722 7.527959 8.391100 33 H 5.758199 4.829268 6.832973 6.067934 6.966449 34 H 7.024276 6.363497 8.231622 7.673638 8.518347 35 H 6.212552 4.762615 7.163961 5.943187 7.049076 36 H 7.669846 6.423334 8.738972 7.662034 8.736720 37 H 6.492359 5.654739 7.606829 6.901353 7.786359 38 H 6.948541 5.178372 7.790335 6.254815 7.490039 39 H 8.782987 6.971435 9.664034 8.044328 9.336833 40 H 11.151157 10.207666 12.381919 11.535522 12.559013 41 H 11.193815 9.449398 12.122707 10.524671 11.819557 42 H 9.271689 8.449294 10.384430 9.654784 10.559120 43 H 2.929381 4.299325 4.257793 5.300009 5.282797 44 H 9.813117 8.162715 10.524982 8.999006 10.153875 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797785 0.000000 33 H 8.280876 3.311155 0.000000 34 H 9.882678 2.593370 1.778220 0.000000 35 H 8.298416 3.058451 4.284271 4.731341 0.000000 36 H 10.024431 2.492503 4.744052 4.530413 1.775871 37 H 9.105243 2.474291 4.898218 4.856640 1.774414 38 H 8.657102 4.034873 2.572955 3.479159 3.481830 39 H 10.487246 4.307491 4.508498 4.617093 3.520619 40 H 13.918462 4.511655 6.141415 4.677972 6.461204 41 H 12.964912 5.797752 6.571332 6.157222 5.546254 42 H 11.839411 4.756526 3.631934 2.540551 6.742427 43 H 6.622695 5.156364 4.672021 5.294029 5.938849 44 H 11.139383 6.907510 4.774855 5.187931 7.120434 45 H 4.583610 6.828078 6.012658 7.077050 6.644765 46 H 4.597284 5.590131 4.284356 5.828552 3.961171 47 H 2.675854 8.947495 7.747456 9.089588 8.163996 48 H 2.675816 8.060179 6.518760 8.176715 6.188534 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980335 4.815876 0.000000 39 H 3.153461 4.692173 2.393186 0.000000 40 H 4.969676 6.178721 6.022925 4.948357 0.000000 41 H 4.520745 6.287332 4.733355 2.493876 4.298097 42 H 6.245837 7.042943 4.521937 5.253584 4.319425 43 H 6.830318 5.623550 6.644772 8.319545 9.356151 44 H 7.183503 8.308039 3.708109 4.556684 6.826009 45 H 7.949661 6.654963 7.500372 9.294674 11.201861 46 H 5.632015 5.100474 4.219863 5.944618 9.440922 47 H 9.706833 8.492719 8.836569 10.724854 13.291632 48 H 7.932535 7.349127 6.310296 8.009611 11.864325 41 42 43 44 45 41 H 0.000000 42 H 6.041365 0.000000 43 H 10.463956 7.607176 0.000000 44 H 5.538903 4.166622 9.360755 0.000000 45 H 11.637311 9.365397 2.295176 10.335214 0.000000 46 H 8.426302 7.828735 4.766024 7.323636 4.294959 47 H 13.175708 11.237957 4.714515 11.497795 2.454781 48 H 10.460247 10.015745 6.315938 8.905295 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833811 0.0627135 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8964972123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8543813428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3023 2457. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000567 -0.000003545 -0.000002302 2 9 0.000000401 -0.000002300 -0.000000407 3 9 -0.000000376 0.000002025 0.000000469 4 8 -0.000000233 0.000001768 0.000000674 5 7 0.000000050 -0.000001032 0.000003116 6 7 -0.000000027 -0.000000320 -0.000001579 7 7 0.000000077 0.000000647 0.000004261 8 7 0.000000224 -0.000000835 0.000005678 9 7 -0.000000470 0.000001867 -0.000000538 10 6 -0.000000072 0.000000211 0.000000169 11 6 0.000000040 -0.000000377 -0.000001794 12 6 0.000000393 -0.000001340 0.000001544 13 6 -0.000000123 0.000000743 0.000000347 14 6 -0.000000251 0.000001172 -0.000003060 15 6 0.000000214 -0.000001252 -0.000001922 16 6 0.000000145 -0.000000505 -0.000000023 17 6 -0.000000399 0.000002382 0.000000584 18 6 0.000000282 -0.000001548 -0.000001848 19 6 -0.000000012 -0.000000204 -0.000000010 20 6 -0.000000511 0.000002924 0.000000683 21 6 0.000000463 -0.000001622 0.000004362 22 6 0.000000522 -0.000003257 -0.000002199 23 6 -0.000000236 0.000001564 0.000000432 24 6 0.000000114 -0.000000810 -0.000001577 25 6 0.000000021 0.000000594 0.000005560 26 6 0.000000187 -0.000001725 -0.000002059 27 6 -0.000000191 0.000000816 -0.000000730 28 6 0.000000143 -0.000001141 -0.000001706 29 6 -0.000000422 0.000001635 -0.000000665 30 6 -0.000000282 0.000000533 -0.000000955 31 6 0.000000151 0.000001523 -0.000000981 32 1 0.000000177 -0.000001400 -0.000002194 33 1 0.000000289 -0.000001490 0.000001658 34 1 0.000000443 -0.000002619 0.000001075 35 1 -0.000000459 0.000002182 -0.000002749 36 1 -0.000000371 0.000001736 -0.000003069 37 1 -0.000000199 0.000000699 -0.000004475 38 1 -0.000000273 0.000001805 0.000001910 39 1 -0.000000616 0.000003444 0.000000818 40 1 0.000000214 -0.000001191 -0.000000183 41 1 -0.000000720 0.000004271 0.000000970 42 1 0.000000548 -0.000002927 0.000003754 43 1 0.000000724 -0.000004406 -0.000002333 44 1 -0.000000150 0.000001657 0.000006617 45 1 0.000000493 -0.000003098 -0.000002643 46 1 -0.000000305 0.000001670 -0.000000473 47 1 0.000000307 -0.000001857 -0.000002187 48 1 -0.000000491 0.000002935 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000068 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 3.18D-11 DEPred=-3.10D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00271 0.00339 0.00457 0.00511 0.00659 Eigenvalues --- 0.00792 0.00943 0.01243 0.01498 0.01658 Eigenvalues --- 0.01710 0.01878 0.01972 0.02045 0.02101 Eigenvalues --- 0.02150 0.02159 0.02164 0.02197 0.02209 Eigenvalues --- 0.02213 0.02220 0.02246 0.02251 0.02274 Eigenvalues --- 0.02285 0.02285 0.02300 0.02337 0.02471 Eigenvalues --- 0.02519 0.02691 0.02905 0.03786 0.03898 Eigenvalues --- 0.05002 0.05276 0.05368 0.05616 0.05651 Eigenvalues --- 0.05709 0.06029 0.06581 0.06626 0.06869 Eigenvalues --- 0.07708 0.08429 0.08621 0.09316 0.12373 Eigenvalues --- 0.14548 0.15373 0.15488 0.15885 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16037 0.16107 0.16209 0.16441 0.16910 Eigenvalues --- 0.17663 0.19695 0.21288 0.21920 0.22141 Eigenvalues --- 0.22821 0.22962 0.23296 0.23917 0.24110 Eigenvalues --- 0.24296 0.24765 0.24868 0.25012 0.25247 Eigenvalues --- 0.25522 0.25902 0.26152 0.26675 0.27264 Eigenvalues --- 0.28548 0.29012 0.29912 0.31238 0.32273 Eigenvalues --- 0.32725 0.33181 0.34154 0.34515 0.34525 Eigenvalues --- 0.34602 0.34664 0.34826 0.35057 0.35073 Eigenvalues --- 0.35490 0.35520 0.35566 0.35637 0.35665 Eigenvalues --- 0.35753 0.35874 0.36058 0.36142 0.36375 Eigenvalues --- 0.36594 0.40514 0.41699 0.42139 0.42597 Eigenvalues --- 0.43086 0.43608 0.44328 0.46050 0.46508 Eigenvalues --- 0.46749 0.46922 0.47567 0.47833 0.48006 Eigenvalues --- 0.48304 0.49141 0.49657 0.50208 0.52380 Eigenvalues --- 0.52587 0.53619 0.55437 0.56463 0.61636 Eigenvalues --- 0.64416 0.65617 1.29463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-7.89024915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70540800D-03 Skip linear search -- no minimum in search direction. 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 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87491 0.00000 0.00000 0.00000 0.00000 1.87491 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91082 -0.00000 0.00000 0.00000 0.00000 1.91082 A14 1.92105 -0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A22 1.89677 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.250258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763391 -1.700771 2.596281 2 9 0 -3.549683 -1.000837 1.766243 3 9 0 -6.991763 -0.957125 -1.399357 4 8 0 -0.814816 0.236834 -1.265340 5 7 0 -2.119643 2.019200 0.700815 6 7 0 1.555895 -1.052504 0.249827 7 7 0 -1.849218 2.725867 -0.421406 8 7 0 -3.659281 3.572131 0.623348 9 7 0 8.633555 0.989497 -1.670753 10 6 0 -1.514229 -0.222217 -0.134376 11 6 0 -0.878644 -1.580620 0.289036 12 6 0 -1.367606 0.817628 1.004318 13 6 0 -2.998771 -0.433032 -0.467700 14 6 0 -0.818971 -2.561741 -0.886250 15 6 0 0.489620 -1.408066 0.897917 16 6 0 -3.943028 -0.806646 0.487156 17 6 0 -3.470902 -0.247037 -1.766969 18 6 0 2.659189 -0.984050 1.074758 19 6 0 -5.286085 -0.989066 0.207846 20 6 0 -4.810026 -0.419413 -2.100352 21 6 0 -3.204349 2.529752 1.300476 22 6 0 2.417789 -1.299983 2.383208 23 6 0 -5.695309 -0.787528 -1.100899 24 6 0 3.954275 -0.573945 0.498313 25 6 0 -2.799604 3.644632 -0.421988 26 6 0 5.152446 -0.726662 1.207245 27 6 0 3.990804 -0.017048 -0.785954 28 6 0 6.357937 -0.324177 0.655464 29 6 0 5.190886 0.386940 -1.349328 30 6 0 6.380067 0.235730 -0.627413 31 6 0 7.626312 0.652309 -1.204526 32 1 0 -1.530030 -1.997406 1.061967 33 1 0 -0.313517 1.081826 1.108134 34 1 0 -1.735838 0.429442 1.952803 35 1 0 -0.160498 -2.178845 -1.666693 36 1 0 -1.815176 -2.714664 -1.308011 37 1 0 -0.436311 -3.526891 -0.546317 38 1 0 -1.012986 1.183581 -1.365827 39 1 0 -2.758162 0.034220 -2.532301 40 1 0 -5.982960 -1.275970 0.984847 41 1 0 -5.163896 -0.272590 -3.113446 42 1 0 -3.613802 2.120634 2.212656 43 1 0 3.102719 -1.306762 3.218062 44 1 0 -2.867132 4.390584 -1.200634 45 1 0 5.152903 -1.174202 2.194827 46 1 0 3.064561 0.097247 -1.336309 47 1 0 7.280902 -0.447221 1.210412 48 1 0 5.210585 0.819780 -2.343037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447638 0.000000 3 F 8.755601 4.676628 0.000000 4 O 4.599693 4.266360 6.292708 0.000000 5 N 5.073742 3.507246 6.083321 2.957222 0.000000 6 N 2.560109 5.326266 8.705824 3.094898 4.811271 7 N 5.960477 4.643889 6.400515 2.824446 1.353472 8 N 7.159329 4.714897 5.975862 4.773084 2.188169 9 N 9.347973 12.814276 15.748447 9.486969 11.059651 10 C 3.850996 2.891656 5.669537 1.406764 2.467391 11 C 2.834448 3.106886 6.372570 2.392342 3.829927 12 C 3.663036 2.940885 6.368559 2.407124 1.449637 13 C 5.014878 2.369896 4.133600 2.419630 2.855124 14 C 3.920862 4.114478 6.398550 2.824138 5.019516 15 C 1.745011 4.151602 7.839127 3.014455 4.311990 16 C 5.234334 1.352219 3.588364 3.734408 3.369835 17 C 6.251443 3.613587 3.610516 2.746007 3.612712 18 C 2.534318 6.247281 9.963074 4.362950 5.656551 19 C 6.542730 2.333202 2.343813 4.864705 4.395343 20 C 7.400218 4.108172 2.353828 4.133958 4.586015 21 C 5.943013 3.577883 5.813081 4.189362 1.340465 22 C 1.715535 6.006734 10.147168 5.111111 5.868194 23 C 7.497864 3.587439 1.341132 4.989546 4.889712 24 C 3.981576 7.622288 11.115923 5.148987 6.607411 25 C 7.097762 5.189543 6.301240 4.032829 2.089274 26 C 4.705540 8.724374 12.422935 6.530714 7.789705 27 C 4.968967 8.021253 11.039783 4.836141 6.610170 28 C 6.079533 9.992629 13.521738 7.446651 8.795614 29 C 6.287215 9.382444 12.256670 6.008165 7.766028 30 C 6.759385 10.288762 13.447106 7.223109 8.785785 31 C 8.190409 11.681662 14.707697 8.451565 10.024088 32 H 2.775228 2.359694 6.080365 3.304500 4.075684 33 H 3.334241 3.904275 7.419152 2.568792 2.075251 34 H 3.346344 2.317441 6.386258 3.352883 2.059638 35 H 4.388060 4.965816 6.944801 2.534704 5.202588 36 H 4.787534 3.923870 5.467572 3.116710 5.151460 37 H 3.827521 4.628387 7.092625 3.850440 5.928580 38 H 5.212801 4.584362 6.350554 0.972470 2.488766 39 H 6.458628 4.491695 4.493296 2.328698 3.847192 40 H 6.949131 2.570431 2.608405 5.836234 5.085670 41 H 8.353048 5.191087 2.597651 4.752841 5.391509 42 H 5.823241 3.153883 5.824935 4.845563 2.128019 43 H 2.452409 6.815851 11.105916 6.150664 6.683682 44 H 8.043748 6.191579 6.756484 4.633554 3.130130 45 H 4.439173 8.714858 12.667210 7.041126 8.082067 46 H 4.898318 7.387818 10.111644 3.882537 5.892347 47 H 6.780115 10.858960 14.518260 8.493405 9.732068 48 H 7.108275 9.845970 12.367103 6.148716 8.027196 6 7 8 9 10 6 N 0.000000 7 N 5.130441 0.000000 8 N 6.980317 2.254773 0.000000 9 N 7.612600 10.698802 12.768975 0.000000 10 C 3.203537 2.980906 4.424078 10.334710 0.000000 11 C 2.491470 4.471305 5.864686 10.046303 1.558366 12 C 3.551550 2.430229 3.603359 10.354167 1.549000 13 C 4.652265 3.361883 4.203331 11.780574 1.536038 14 C 3.034544 5.407059 6.926084 10.128030 2.553835 15 C 1.297454 4.929521 6.487768 8.869614 2.547014 16 C 5.509531 4.205731 4.390073 12.886161 2.574281 17 C 5.475850 3.643976 4.509450 12.167833 2.548440 18 C 1.379295 6.027248 7.802923 6.864821 4.411328 19 C 6.842403 5.099876 4.860416 14.184507 3.864204 20 C 6.815357 4.634440 4.967411 13.524033 3.842685 21 C 6.049491 2.199937 1.323639 12.301893 3.533927 22 C 2.314179 6.502359 7.985323 7.766085 4.791720 23 C 7.380693 5.253387 5.111268 14.449876 4.328415 24 C 2.458250 6.739078 8.670168 5.389328 5.516208 25 C 6.440869 1.321879 1.355371 11.803655 4.085025 26 C 3.736041 7.974695 9.821766 4.831790 6.819015 27 C 2.841443 6.462378 8.566921 4.832301 5.547255 28 C 4.873870 8.821553 10.748344 3.509340 7.912347 29 C 4.224033 7.476274 9.610533 3.509752 6.841473 30 C 5.069688 8.600253 10.652910 2.595174 7.922923 31 C 6.470818 9.731319 11.799623 1.160001 9.244431 32 H 3.327964 4.961006 5.978782 10.940193 2.140744 33 H 2.964246 2.720430 4.198902 9.369143 2.164733 34 H 3.991465 3.305040 3.917088 10.998551 2.197746 35 H 2.808505 5.334671 7.110520 9.347394 2.830013 36 H 4.068631 5.512404 6.830421 11.091816 2.771331 37 H 3.274954 6.411621 7.883639 10.194342 3.500353 38 H 3.769556 1.992451 4.082263 9.653310 1.934937 39 H 5.247122 3.539353 4.825655 11.464120 2.713516 40 H 7.577897 5.922843 5.388343 15.027543 4.725739 41 H 7.554830 5.217750 5.568606 13.929964 4.711418 42 H 6.375521 3.227746 2.152861 12.897988 3.925012 43 H 3.356744 7.350476 8.732742 7.730683 5.807864 44 H 7.161998 2.101102 2.150413 12.002259 4.923940 45 H 4.091003 8.431186 10.131723 5.633759 7.126157 46 H 2.472616 5.647293 7.818257 5.649925 4.744684 47 H 5.836506 9.802571 11.669937 3.492126 8.900192 48 H 4.856454 7.560863 9.749328 3.492491 7.154513 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526766 2.528179 0.000000 14 C 1.532141 3.910932 3.075405 0.000000 15 C 1.507534 2.900746 3.870979 2.495322 0.000000 16 C 3.166819 3.088450 1.393901 3.837491 4.492083 17 C 3.567269 3.638324 1.394849 3.628535 4.912774 18 C 3.672808 4.412038 5.890272 4.293281 2.217677 19 C 4.447703 4.387823 2.448947 4.860603 5.831855 20 C 4.744823 4.797864 2.438521 4.689577 6.168736 21 C 4.829811 2.528379 3.456414 6.032835 5.414229 22 C 3.915454 4.551355 6.182103 4.770535 2.436310 23 C 5.075547 5.073212 2.792477 5.193513 6.529448 24 C 4.941083 5.524033 7.021245 5.352778 3.585983 25 C 5.612388 3.475186 4.082782 6.531272 6.171784 26 C 6.160065 6.703513 8.326704 6.588479 4.722493 27 C 5.226078 5.710895 7.009172 5.442377 4.126578 28 C 7.353980 7.817252 9.424507 7.674085 5.972499 29 C 6.587467 6.981329 8.277687 6.710257 5.511266 30 C 7.538428 7.938992 9.404007 7.727807 6.302862 31 C 8.919135 9.262661 10.705758 9.041804 7.719960 32 H 1.093360 2.820305 2.635213 2.149332 2.110265 33 H 2.842342 1.091642 3.462461 4.184332 2.624650 34 H 2.746498 1.088993 2.863162 4.224694 3.072765 35 H 2.167599 4.191690 3.541361 1.090545 2.755718 36 H 2.171107 4.245500 2.704230 1.092562 3.447521 37 H 2.163664 4.706020 4.018002 1.092473 2.726276 38 H 3.224504 2.424307 2.713560 3.780883 3.754863 39 H 3.755028 3.880083 2.130444 3.634413 4.939097 40 H 5.160524 5.068039 3.424298 5.641010 6.474511 41 H 5.625941 5.705819 3.422496 5.392493 7.024428 42 H 4.988054 2.864141 3.752837 6.272076 5.569411 43 H 4.950297 5.421946 7.181673 5.813777 3.495943 44 H 6.467494 4.458297 4.880758 7.254559 7.021115 45 H 6.338515 6.921108 8.607448 6.861602 4.845913 46 H 4.583214 5.063753 6.148144 4.728065 3.726669 47 H 8.289253 8.742940 10.415754 8.629897 6.866031 48 H 7.054675 7.380880 8.513516 7.064875 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630688 6.796810 0.000000 19 C 1.383869 2.783054 7.992430 0.000000 20 C 2.756235 1.390723 8.135681 2.424647 0.000000 21 C 3.512646 4.146182 6.839505 4.231966 4.779268 22 C 6.655704 7.280752 1.367527 8.011151 8.550966 23 C 2.364904 2.384065 8.635377 1.385964 1.384970 24 C 7.900739 7.769919 1.475711 9.254240 9.142752 25 C 4.684852 4.171895 7.311865 5.296267 4.834787 26 C 9.124285 9.134447 2.510006 10.489546 10.501688 27 C 8.074031 7.529432 2.484058 9.380466 8.907534 28 C 10.313631 10.123251 3.780473 11.671576 11.503347 29 C 9.392854 8.694994 3.763681 10.681063 10.061436 30 C 10.435282 9.928406 4.269682 11.759970 11.305616 31 C 11.783037 11.147795 5.704832 13.092704 12.514535 32 H 2.751523 3.851449 4.310059 3.981736 4.821691 33 H 4.138272 4.472268 3.620212 5.461277 5.724220 34 H 2.923649 4.159901 4.699488 4.202534 5.157446 35 H 4.563938 3.834151 4.110198 5.585796 4.990168 36 H 3.375042 3.006868 5.356543 4.162057 3.855529 37 H 4.556848 4.632081 4.321579 5.525362 5.585770 38 H 3.997461 2.872096 4.913241 5.045415 4.186482 39 H 3.350832 1.082975 6.587521 3.865994 2.145345 40 H 2.151576 3.865440 8.647545 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413900 4.632894 7.091142 4.060299 5.146342 43 H 7.573013 8.317815 2.212377 8.918204 9.575200 44 H 5.569325 4.710924 8.037681 6.064304 5.265017 45 H 9.262138 9.535485 2.740314 10.628021 10.875579 46 H 7.297148 6.558680 2.673345 8.561413 7.928419 47 H 11.252950 11.158233 4.654763 12.618553 12.536047 48 H 9.718224 8.765738 4.630847 10.952580 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888223 0.000000 23 C 4.793311 8.844432 0.000000 24 C 7.843616 2.537864 9.783536 0.000000 25 C 2.091331 7.716187 5.337610 8.016123 0.000000 26 C 8.969334 3.031491 11.090763 1.400543 9.219420 27 C 7.912624 3.763495 9.721812 1.400290 7.723342 28 C 9.999914 4.411583 12.189350 2.421708 10.038571 29 C 9.060523 4.946474 10.952184 2.422041 8.678735 30 C 10.041929 5.207870 12.127900 2.794155 9.794344 31 C 11.273999 6.619063 13.399606 4.229327 10.875021 32 H 4.832742 4.221060 4.846787 5.693992 5.970473 33 H 3.238888 3.841726 6.110483 4.618172 3.884569 34 H 2.644495 4.519820 5.146214 5.958164 4.136264 35 H 6.343501 4.880744 5.734982 4.918772 6.513606 36 H 6.019792 5.791754 4.337301 6.413428 6.495751 37 H 6.910543 4.656944 5.955563 5.393366 7.551911 38 H 3.704514 5.656286 5.087201 5.589060 3.184276 39 H 4.595317 7.261735 3.369126 7.389946 4.182130 40 H 4.722691 8.516370 2.161401 9.973875 6.027044 41 H 5.583516 9.420758 2.144272 9.812067 5.308338 42 H 1.080324 6.936123 4.875421 8.214349 3.150689 43 H 7.627259 1.079887 9.814700 2.942652 8.520779 44 H 3.135597 8.553179 5.900964 8.606078 1.080414 45 H 9.184923 2.744478 11.344383 2.162215 9.659775 46 H 7.222808 4.025591 8.807586 2.146609 6.914359 47 H 10.900044 5.074694 13.184840 3.404349 11.001118 48 H 9.327932 5.884769 11.093461 3.405004 8.708234 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803777 6.149491 8.073720 7.527958 8.391099 33 H 5.758229 4.829314 6.833012 6.067984 6.966496 34 H 7.024307 6.363535 8.231660 7.673681 8.518389 35 H 6.212546 4.762602 7.163951 5.943171 7.049062 36 H 7.669838 6.423324 8.738961 7.662021 8.736707 37 H 6.492339 5.654713 7.606804 6.901322 7.786329 38 H 6.948545 5.178385 7.790343 6.254833 7.490054 39 H 8.782987 6.971435 9.664034 8.044328 9.336833 40 H 11.151164 10.207673 12.381927 11.535531 12.559023 41 H 11.193813 9.449394 12.122705 10.524666 11.819553 42 H 9.271734 8.449342 10.384485 9.654841 10.559180 43 H 2.929382 4.299326 4.257795 5.300011 5.282800 44 H 9.813141 8.162749 10.525017 8.999052 10.153920 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797784 0.000000 33 H 8.280927 3.311149 0.000000 34 H 9.882724 2.593364 1.778221 0.000000 35 H 8.298400 3.058452 4.284280 4.731343 0.000000 36 H 10.024416 2.492501 4.744057 4.530408 1.775871 37 H 9.105210 2.474292 4.898220 4.856639 1.774414 38 H 8.657120 4.034872 2.572954 3.479158 3.481833 39 H 10.487246 4.307502 4.508496 4.617087 3.520624 40 H 13.918473 4.511652 6.141415 4.677971 6.461185 41 H 12.964908 5.797762 6.571328 6.157215 5.546250 42 H 11.839479 4.756517 3.631938 2.540552 6.742417 43 H 6.622698 5.156365 4.672025 5.294046 5.938851 44 H 11.139438 6.907505 4.774855 5.187932 7.120427 45 H 4.583611 6.828076 6.012679 7.077076 6.644763 46 H 4.597285 5.590132 4.284403 5.828589 3.961156 47 H 2.675855 8.947493 7.747492 9.089625 8.163987 48 H 2.675816 8.060179 6.518815 8.176759 6.188515 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980347 4.815879 0.000000 39 H 3.153485 4.692188 2.393185 0.000000 40 H 4.969653 6.178707 6.022931 4.948357 0.000000 41 H 4.520757 6.287342 4.733356 2.493876 4.298097 42 H 6.245819 7.042934 4.521930 5.253557 4.319415 43 H 6.830316 5.623545 6.644762 8.319545 9.356161 44 H 7.183501 8.308034 3.708102 4.556657 6.826019 45 H 7.949655 6.654948 7.500372 9.294674 11.201868 46 H 5.632005 5.100449 4.219879 5.944618 9.440928 47 H 9.706822 8.492694 8.836577 10.724854 13.291641 48 H 7.932521 7.349094 6.310319 8.009610 11.864334 41 42 43 44 45 41 H 0.000000 42 H 6.041331 0.000000 43 H 10.463958 7.607203 0.000000 44 H 5.538878 4.166622 9.360756 0.000000 45 H 11.637311 9.365435 2.295177 10.335229 0.000000 46 H 8.426298 7.828780 4.766025 7.323670 4.294959 47 H 13.175706 11.238013 4.714518 11.497830 2.454781 48 H 10.460241 10.015806 6.315940 8.905349 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833817 0.0627133 0.0596581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8960476662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8539317784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3060 377. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000003503 -0.000002318 2 9 0.000000373 -0.000002229 -0.000000273 3 9 -0.000000339 0.000002059 0.000000488 4 8 -0.000000381 0.000001513 0.000000575 5 7 0.000000227 -0.000000958 0.000003508 6 7 -0.000000027 -0.000000515 -0.000001603 7 7 -0.000000223 0.000000362 0.000003703 8 7 0.000000693 -0.000000734 0.000005812 9 7 -0.000000321 0.000002102 -0.000000555 10 6 0.000000175 0.000000076 0.000000145 11 6 0.000000041 -0.000000421 -0.000001843 12 6 0.000000320 -0.000001427 0.000001542 13 6 -0.000000105 0.000000667 0.000000223 14 6 -0.000000288 0.000001173 -0.000003117 15 6 0.000000203 -0.000001157 -0.000001899 16 6 0.000000074 -0.000000580 -0.000000066 17 6 -0.000000440 0.000002360 0.000000532 18 6 0.000000187 -0.000001409 -0.000001704 19 6 -0.000000074 -0.000000015 -0.000000025 20 6 -0.000000462 0.000002803 0.000000686 21 6 0.000000232 -0.000001335 0.000004183 22 6 0.000000589 -0.000003421 -0.000002191 23 6 -0.000000236 0.000001629 0.000000479 24 6 0.000000142 -0.000000888 -0.000001580 25 6 -0.000000226 0.000000749 0.000005884 26 6 0.000000348 -0.000001803 -0.000002091 27 6 -0.000000137 0.000000931 -0.000000969 28 6 0.000000112 -0.000000969 -0.000001992 29 6 -0.000000090 0.000001596 -0.000000425 30 6 -0.000000007 0.000000730 -0.000001103 31 6 -0.000000606 0.000001135 -0.000000657 32 1 0.000000198 -0.000001421 -0.000002170 33 1 0.000000322 -0.000001460 0.000001651 34 1 0.000000450 -0.000002551 0.000001101 35 1 -0.000000441 0.000002192 -0.000002727 36 1 -0.000000391 0.000001760 -0.000003077 37 1 -0.000000220 0.000000704 -0.000004489 38 1 -0.000000318 0.000001852 0.000001919 39 1 -0.000000517 0.000003313 0.000000777 40 1 0.000000215 -0.000001099 -0.000000159 41 1 -0.000000713 0.000004197 0.000000950 42 1 0.000000643 -0.000002828 0.000003817 43 1 0.000000740 -0.000004406 -0.000002369 44 1 -0.000000135 0.000001596 0.000006649 45 1 0.000000474 -0.000003138 -0.000002613 46 1 -0.000000311 0.000001634 -0.000000476 47 1 0.000000249 -0.000001826 -0.000002154 48 1 -0.000000540 0.000002961 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006649 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001016 RMS 0.000000206 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 244 DE= 1.36D-12 DEPred=-1.25D-11 R=-1.09D-01 Trust test=-1.09D-01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00272 0.00389 0.00460 0.00516 0.00693 Eigenvalues --- 0.00875 0.01025 0.01256 0.01515 0.01659 Eigenvalues --- 0.01713 0.01889 0.01991 0.02089 0.02101 Eigenvalues --- 0.02151 0.02160 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02248 0.02252 0.02275 Eigenvalues --- 0.02285 0.02289 0.02319 0.02337 0.02470 Eigenvalues --- 0.02520 0.02718 0.03460 0.03786 0.03909 Eigenvalues --- 0.05026 0.05268 0.05390 0.05616 0.05655 Eigenvalues --- 0.05709 0.06033 0.06588 0.06637 0.07066 Eigenvalues --- 0.07713 0.08429 0.08629 0.09315 0.12372 Eigenvalues --- 0.14550 0.15396 0.15485 0.15884 0.15981 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16027 Eigenvalues --- 0.16037 0.16105 0.16209 0.16443 0.16955 Eigenvalues --- 0.18000 0.19729 0.21275 0.21924 0.22144 Eigenvalues --- 0.22820 0.22966 0.23299 0.23946 0.24110 Eigenvalues --- 0.24347 0.24773 0.24866 0.25028 0.25258 Eigenvalues --- 0.25623 0.25908 0.26178 0.26742 0.27315 Eigenvalues --- 0.28603 0.29002 0.29921 0.31230 0.32274 Eigenvalues --- 0.32729 0.33187 0.34139 0.34515 0.34525 Eigenvalues --- 0.34602 0.34674 0.34831 0.35058 0.35083 Eigenvalues --- 0.35490 0.35520 0.35566 0.35636 0.35662 Eigenvalues --- 0.35752 0.35873 0.36059 0.36143 0.36380 Eigenvalues --- 0.36587 0.40504 0.41752 0.42142 0.42602 Eigenvalues --- 0.43090 0.43608 0.44324 0.46070 0.46508 Eigenvalues --- 0.46745 0.46917 0.47591 0.47836 0.48040 Eigenvalues --- 0.48312 0.49141 0.49648 0.50209 0.52403 Eigenvalues --- 0.52629 0.53634 0.55430 0.56463 0.61628 Eigenvalues --- 0.64389 0.65608 1.29443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-8.59590927D-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= 2.72201613D-03 Quartic linear search produced a step of -0.38612. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 -0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87491 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-0.00000 -0.00000 -0.00000 3.13896 D101 -3.13068 0.00000 0.00000 0.00000 0.00001 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02398 D103 0.00930 0.00000 0.00000 -0.00000 0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13286 -0.00000 -0.00000 -0.00000 -0.00001 3.13285 D106 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00616 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 -0.00000 0.00000 0.00000 -0.01139 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00168 0.00000 0.00000 -0.00000 -0.00000 -0.00168 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 0.000018 0.000004 NO Predicted change in Energy=-3.541910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763394 -1.700782 2.596283 2 9 0 -3.549696 -1.000826 1.766242 3 9 0 -6.991760 -0.957112 -1.399376 4 8 0 -0.814809 0.236822 -1.265332 5 7 0 -2.119632 2.019199 0.700819 6 7 0 1.555892 -1.052520 0.249825 7 7 0 -1.849201 2.725863 -0.421402 8 7 0 -3.659258 3.572142 0.623351 9 7 0 8.633538 0.989543 -1.670749 10 6 0 -1.514229 -0.222224 -0.134370 11 6 0 -0.878649 -1.580629 0.289045 12 6 0 -1.367604 0.817621 1.004324 13 6 0 -2.998769 -0.433034 -0.467701 14 6 0 -0.818988 -2.561755 -0.886237 15 6 0 0.489618 -1.408078 0.897920 16 6 0 -3.943034 -0.806640 0.487151 17 6 0 -3.470893 -0.247041 -1.766973 18 6 0 2.659188 -0.984064 1.074754 19 6 0 -5.286090 -0.989054 0.207835 20 6 0 -4.810016 -0.419413 -2.100362 21 6 0 -3.204336 2.529759 1.300479 22 6 0 2.417791 -1.299998 2.383204 23 6 0 -5.695306 -0.787520 -1.100912 24 6 0 3.954272 -0.573953 0.498307 25 6 0 -2.799580 3.644636 -0.421985 26 6 0 5.152443 -0.726658 1.207241 27 6 0 3.990797 -0.017057 -0.785961 28 6 0 6.357931 -0.324161 0.655461 29 6 0 5.190875 0.386944 -1.349332 30 6 0 6.380057 0.235747 -0.627416 31 6 0 7.626297 0.652340 -1.204525 32 1 0 -1.530032 -1.997409 1.061982 33 1 0 -0.313513 1.081813 1.108139 34 1 0 -1.735839 0.429440 1.952809 35 1 0 -0.160548 -2.178846 -1.666703 36 1 0 -1.815202 -2.714705 -1.307967 37 1 0 -0.436293 -3.526893 -0.546311 38 1 0 -1.012973 1.183570 -1.365819 39 1 0 -2.758149 0.034208 -2.532302 40 1 0 -5.982970 -1.275950 0.984835 41 1 0 -5.163879 -0.272593 -3.113458 42 1 0 -3.613792 2.120645 2.212659 43 1 0 3.102724 -1.306774 3.218057 44 1 0 -2.867102 4.390589 -1.200631 45 1 0 5.152903 -1.174195 2.194824 46 1 0 3.064554 0.097230 -1.336317 47 1 0 7.280896 -0.447194 1.210411 48 1 0 5.210571 0.819785 -2.343041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447657 0.000000 3 F 8.755613 4.676628 0.000000 4 O 4.599685 4.266359 6.292707 0.000000 5 N 5.073743 3.507244 6.083328 2.957224 0.000000 6 N 2.560110 5.326276 8.705821 3.094887 4.811270 7 N 5.960474 4.643886 6.400519 2.824448 1.353472 8 N 7.159332 4.714896 5.975879 4.773088 2.188169 9 N 9.347972 12.814276 15.748430 9.486950 11.059620 10 C 3.850995 2.891656 5.669537 1.406764 2.467393 11 C 2.834447 3.106891 6.372571 2.392340 3.829929 12 C 3.663037 2.940883 6.368562 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419629 2.855130 14 C 3.920861 4.114476 6.398540 2.824140 5.019518 15 C 1.745012 4.151614 7.839130 3.014446 4.311990 16 C 5.234347 1.352219 3.588365 3.734407 3.369839 17 C 6.251444 3.613587 3.610516 2.746007 3.612721 18 C 2.534318 6.247294 9.963074 4.362937 5.656548 19 C 6.542744 2.333202 2.343813 4.864704 4.395347 20 C 7.400222 4.108172 2.353828 4.133957 4.586024 21 C 5.943018 3.577882 5.813094 4.189365 1.340465 22 C 1.715535 6.006751 10.147174 5.111100 5.868194 23 C 7.497874 3.587439 1.341132 4.989545 4.889719 24 C 3.981576 7.622297 11.115917 5.148972 6.607401 25 C 7.097761 5.189541 6.301250 4.032833 2.089274 26 C 4.705540 8.724384 12.422931 6.530697 7.789689 27 C 4.968967 8.021258 11.039771 4.836125 6.610158 28 C 6.079532 9.992636 13.521731 7.446633 8.795593 29 C 6.287214 9.382446 12.256655 6.008148 7.766009 30 C 6.759385 10.288766 13.447093 7.223091 8.785762 31 C 8.190407 11.681663 14.707682 8.451546 10.024060 32 H 2.775225 2.359704 6.080376 3.304501 4.075685 33 H 3.334237 3.904275 7.419153 2.568788 2.075250 34 H 3.346351 2.317444 6.386265 3.352883 2.059638 35 H 4.388082 4.965800 6.944750 2.534681 5.202571 36 H 4.787522 3.923852 5.467563 3.116748 5.151480 37 H 3.827510 4.628412 7.092647 3.850431 5.928583 38 H 5.212793 4.584360 6.350554 0.972470 2.488767 39 H 6.458625 4.491695 4.493295 2.328698 3.847202 40 H 6.949149 2.570430 2.608405 5.836233 5.085671 41 H 8.353050 5.191087 2.597651 4.752840 5.391518 42 H 5.823249 3.153883 5.824951 4.845566 2.128019 43 H 2.452408 6.815868 11.105924 6.150652 6.683680 44 H 8.043746 6.191577 6.756493 4.633559 3.130130 45 H 4.439173 8.714871 12.667211 7.041111 8.082053 46 H 4.898318 7.387821 10.111630 3.882523 5.892340 47 H 6.780114 10.858968 14.518254 8.493387 9.732045 48 H 7.108274 9.845969 12.367083 6.148700 8.027176 6 7 8 9 10 6 N 0.000000 7 N 5.130436 0.000000 8 N 6.980316 2.254773 0.000000 9 N 7.612601 10.698761 12.768929 0.000000 10 C 3.203535 2.980908 4.424083 10.334699 0.000000 11 C 2.491471 4.471306 5.864690 10.046307 1.558366 12 C 3.551552 2.430229 3.603360 10.354150 1.549000 13 C 4.652262 3.361887 4.203341 11.780561 1.536037 14 C 3.034548 5.407061 6.926087 10.128051 2.553834 15 C 1.297454 4.929519 6.487770 8.869615 2.547013 16 C 5.509534 4.205732 4.390081 12.886154 2.574281 17 C 5.475841 3.643982 4.509467 12.167812 2.548440 18 C 1.379296 6.027239 7.802919 6.864821 4.411325 19 C 6.842405 5.099878 4.860426 14.184497 3.864204 20 C 6.815349 4.634446 4.967431 13.524011 3.842684 21 C 6.049492 2.199936 1.323639 12.301858 3.533930 22 C 2.314179 6.502353 7.985322 7.766083 4.791718 23 C 7.380690 5.253391 5.111284 14.449859 4.328414 24 C 2.458250 6.739061 8.670154 5.389328 5.516203 25 C 6.440864 1.321879 1.355371 11.803606 4.085029 26 C 3.736042 7.974672 9.821745 4.831790 6.819009 27 C 2.841443 6.462360 8.566904 4.832301 5.547249 28 C 4.873872 8.821524 10.748315 3.509339 7.912340 29 C 4.224034 7.476247 9.610506 3.509752 6.841465 30 C 5.069690 8.600222 10.652878 2.595174 7.922915 31 C 6.470820 9.731282 11.799582 1.160001 9.244421 32 H 3.327964 4.961008 5.978788 10.940195 2.140745 33 H 2.964246 2.720429 4.198900 9.369123 2.164731 34 H 3.991472 3.305040 3.917088 10.998539 2.197747 35 H 2.808532 5.334650 7.110498 9.347441 2.829994 36 H 4.068642 5.512434 6.830445 11.091854 2.771349 37 H 3.274928 6.411620 7.883648 10.194331 3.500354 38 H 3.769545 1.992453 4.082266 9.653279 1.934937 39 H 5.247109 3.539363 4.825673 11.464094 2.713517 40 H 7.577902 5.922841 5.388349 15.027537 4.725738 41 H 7.554819 5.217758 5.568628 13.929936 4.711417 42 H 6.375525 3.227746 2.152861 12.897958 3.925016 43 H 3.356744 7.350468 8.732738 7.730679 5.807862 44 H 7.161992 2.101103 2.150413 12.002201 4.923944 45 H 4.091005 8.431166 10.131704 5.633758 7.126152 46 H 2.472616 5.647280 7.818245 5.649925 4.744679 47 H 5.836507 9.802539 11.669905 3.492126 8.900183 48 H 4.856455 7.560834 9.749298 3.492492 7.154505 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526766 2.528180 0.000000 14 C 1.532141 3.910931 3.075398 0.000000 15 C 1.507534 2.900747 3.870979 2.495323 0.000000 16 C 3.166821 3.088451 1.393900 3.837484 4.492089 17 C 3.567268 3.638327 1.394849 3.628526 4.912771 18 C 3.672808 4.412039 5.890270 4.293285 2.217677 19 C 4.447706 4.387824 2.448947 4.860595 5.831861 20 C 4.744822 4.797867 2.438521 4.689567 6.168734 21 C 4.829814 2.528380 3.456423 6.032837 5.414232 22 C 3.915454 4.551356 6.182105 4.770536 2.436309 23 C 5.075548 5.073214 2.792477 5.193504 6.529450 24 C 4.941084 5.524029 7.021240 5.352786 3.585983 25 C 5.612391 3.475187 4.082789 6.531276 6.171782 26 C 6.160067 6.703506 8.326698 6.588491 4.722494 27 C 5.226079 5.710891 7.009163 5.442387 4.126578 28 C 7.353983 7.817241 9.424499 7.674100 5.972500 29 C 6.587469 6.981320 8.277676 6.710271 5.511267 30 C 7.538431 7.938980 9.403997 7.727823 6.302863 31 C 8.919138 9.262646 10.705746 9.041823 7.719960 32 H 1.093361 2.820302 2.635221 2.149332 2.110265 33 H 2.842339 1.091642 3.462461 4.184332 2.624647 34 H 2.746499 1.088993 2.863167 4.224694 3.072771 35 H 2.167599 4.191680 3.541322 1.090545 2.755737 36 H 2.171107 4.245511 2.704237 1.092562 3.447522 37 H 2.163665 4.706019 4.018013 1.092473 2.726260 38 H 3.224502 2.424306 2.713561 3.780884 3.754854 39 H 3.755026 3.880087 2.130444 3.634405 4.939089 40 H 5.160527 5.068039 3.424298 5.641003 6.474520 41 H 5.625939 5.705822 3.422496 5.392482 7.024423 42 H 4.988058 2.864141 3.752847 6.272078 5.569417 43 H 4.950296 5.421946 7.181674 5.813778 3.495943 44 H 6.467497 4.458297 4.880765 7.254564 7.021113 45 H 6.338518 6.921101 8.607446 6.861613 4.845915 46 H 4.583216 5.063752 6.148135 4.728072 3.726669 47 H 8.289256 8.742928 10.415747 8.629914 6.866032 48 H 7.054677 7.380870 8.513502 7.064890 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630693 6.796802 0.000000 19 C 1.383869 2.783054 7.992435 0.000000 20 C 2.756235 1.390723 8.135675 2.424647 0.000000 21 C 3.512653 4.146195 6.839504 4.231975 4.779283 22 C 6.655713 7.280749 1.367527 8.011161 8.550965 23 C 2.364904 2.384065 8.635377 1.385964 1.384970 24 C 7.900740 7.769906 1.475711 9.254240 9.142740 25 C 4.684856 4.171907 7.311856 5.296272 4.834801 26 C 9.124287 9.134436 2.510006 10.489549 10.501677 27 C 8.074028 7.529416 2.484058 9.380461 8.907517 28 C 10.313631 10.123237 3.780473 11.671575 11.503333 29 C 9.392849 8.694976 3.763681 10.681055 10.061416 30 C 10.435278 9.928389 4.269682 11.759965 11.305598 31 C 11.783031 11.147775 5.704832 13.092696 12.514515 32 H 2.751534 3.851457 4.310058 3.981748 4.821700 33 H 4.138273 4.472268 3.620210 5.461278 5.724221 34 H 2.923654 4.159907 4.699493 4.202540 5.157453 35 H 4.563906 3.834098 4.110231 5.585757 4.990112 36 H 3.375030 3.006887 5.356551 4.162042 3.855538 37 H 4.556869 4.632089 4.321554 5.525387 5.585782 38 H 3.997460 2.872098 4.913227 5.045415 4.186484 39 H 3.350832 1.082975 6.587508 3.865994 2.145345 40 H 2.151576 3.865440 8.647553 1.082441 3.409973 41 H 3.839279 2.163302 8.902118 3.399889 1.083115 42 H 3.413909 4.632908 7.091144 4.060312 5.146358 43 H 7.573023 8.317812 2.212377 8.918216 9.575199 44 H 5.569329 4.710936 8.037671 6.064308 5.265030 45 H 9.262144 9.535477 2.740314 10.628028 10.875573 46 H 7.297143 6.558663 2.673346 8.561406 7.928401 47 H 11.252950 11.158219 4.654762 12.618554 12.536034 48 H 9.718216 8.765717 4.630847 10.952569 10.099835 21 22 23 24 25 21 C 0.000000 22 C 6.888225 0.000000 23 C 4.793324 8.844437 0.000000 24 C 7.843607 2.537863 9.783530 0.000000 25 C 2.091330 7.716182 5.337620 8.016105 0.000000 26 C 8.969320 3.031490 11.090759 1.400543 9.219396 27 C 7.912613 3.763495 9.721801 1.400290 7.723321 28 C 9.999892 4.411582 12.189342 2.421708 10.038538 29 C 9.060504 4.946473 10.952170 2.422041 8.678704 30 C 10.041905 5.207869 12.127888 2.794155 9.794307 31 C 11.273969 6.619061 13.399592 4.229327 10.874977 32 H 4.832745 4.221057 4.846798 5.693992 5.970476 33 H 3.238888 3.841724 6.110484 4.618165 3.884568 34 H 2.644496 4.519827 5.146221 5.958165 4.136265 35 H 6.343482 4.880774 5.734933 4.918810 6.513582 36 H 6.019808 5.791750 4.337295 6.413444 6.495782 37 H 6.910552 4.656922 5.955583 5.393342 7.551915 38 H 3.704516 5.656274 5.087201 5.589040 3.184279 39 H 4.595331 7.261726 3.369126 7.389928 4.182146 40 H 4.722696 8.516385 2.161401 9.973880 6.027046 41 H 5.583532 9.420754 2.144273 9.812051 5.308355 42 H 1.080324 6.936129 4.875437 8.214344 3.150689 43 H 7.627260 1.079887 9.814706 2.942652 8.520772 44 H 3.135597 8.553172 5.900974 8.606056 1.080413 45 H 9.184910 2.744477 11.344384 2.162216 9.659752 46 H 7.222802 4.025592 8.807573 2.146609 6.914344 47 H 10.900020 5.074692 13.184834 3.404348 11.001081 48 H 9.327910 5.884768 11.093442 3.405004 8.708200 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399349 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803777 6.149492 8.073722 7.527960 8.391101 33 H 5.758217 4.829308 6.832997 6.067974 6.966482 34 H 7.024305 6.363535 8.231654 7.673676 8.518382 35 H 6.212590 4.762636 7.163998 5.943209 7.049105 36 H 7.669855 6.423350 8.738984 7.662053 8.736737 37 H 6.492321 5.654689 7.606788 6.901303 7.786312 38 H 6.948522 5.178364 7.790317 6.254807 7.490026 39 H 8.782970 6.971413 9.664014 8.044304 9.336809 40 H 11.151171 10.207671 12.381931 11.535526 12.559021 41 H 11.193798 9.449373 12.122686 10.524641 11.819530 42 H 9.271724 8.449335 10.384469 9.654826 10.559161 43 H 2.929380 4.299325 4.257793 5.300009 5.282797 44 H 9.813112 8.162724 10.524978 8.999016 10.153878 45 H 1.084255 3.402137 2.131733 3.872936 3.385096 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280909 3.311142 0.000000 34 H 9.882714 2.593362 1.778220 0.000000 35 H 8.298445 3.058452 4.284279 4.731338 0.000000 36 H 10.024450 2.492487 4.744069 4.530409 1.775870 37 H 9.105196 2.474307 4.898210 4.856644 1.774414 38 H 8.657090 4.034873 2.572949 3.479158 3.481810 39 H 10.487221 4.307508 4.508496 4.617093 3.520568 40 H 13.918468 4.511663 6.141416 4.677975 6.461151 41 H 12.964882 5.797770 6.571328 6.157222 5.546190 42 H 11.839454 4.756520 3.631938 2.540552 6.742400 43 H 6.622695 5.156361 4.672021 5.294051 5.938882 44 H 11.139387 6.907510 4.774854 5.187933 7.120402 45 H 4.583610 6.828078 6.012667 7.077074 6.644808 46 H 4.597284 5.590132 4.284403 5.828592 3.961181 47 H 2.675855 8.947494 7.747475 9.089617 8.164036 48 H 2.675816 8.060180 6.518804 8.176754 6.188549 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980385 4.815871 0.000000 39 H 3.153517 4.692187 2.393189 0.000000 40 H 4.969632 6.178736 6.022930 4.948357 0.000000 41 H 4.520769 6.287351 4.733358 2.493875 4.298097 42 H 6.245826 7.042947 4.521932 5.253570 4.319424 43 H 6.830311 5.623525 6.644749 8.319536 9.356177 44 H 7.183538 8.308037 3.708106 4.556673 6.826020 45 H 7.949667 6.654932 7.500351 9.294660 11.201879 46 H 5.632033 5.100422 4.219861 5.944595 9.440924 47 H 9.706844 8.492680 8.836550 10.724834 13.291646 48 H 7.932558 7.349076 6.310293 8.009584 11.864325 41 42 43 44 45 41 H 0.000000 42 H 6.041348 0.000000 43 H 10.463954 7.607207 0.000000 44 H 5.538895 4.166622 9.360746 0.000000 45 H 11.637300 9.365428 2.295173 10.335203 0.000000 46 H 8.426275 7.828776 4.766026 7.323652 4.294960 47 H 13.175688 11.237994 4.714514 11.497788 2.454781 48 H 10.460213 10.015788 6.315939 8.905309 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833804 0.0627134 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8960450020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8539291339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= 0.000002 -0.000003 -0.000006 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3350 2936. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000003714 -0.000002432 2 9 0.000000351 -0.000002310 -0.000000575 3 9 -0.000000323 0.000002050 0.000000522 4 8 -0.000000415 0.000001844 0.000000473 5 7 -0.000000163 -0.000001143 0.000002981 6 7 0.000000171 0.000000000 -0.000001367 7 7 -0.000000034 0.000000368 0.000003782 8 7 0.000000351 -0.000000823 0.000005822 9 7 -0.000000464 0.000001916 -0.000000538 10 6 0.000000045 0.000000152 0.000000169 11 6 0.000000197 -0.000000443 -0.000001709 12 6 0.000000494 -0.000001041 0.000001553 13 6 -0.000000217 0.000000881 0.000000033 14 6 -0.000000185 0.000000992 -0.000003166 15 6 0.000000136 -0.000001430 -0.000001837 16 6 0.000000038 -0.000000389 0.000000425 17 6 -0.000000296 0.000002218 0.000000672 18 6 0.000000056 -0.000001614 -0.000001986 19 6 0.000000127 -0.000000072 0.000000147 20 6 -0.000000498 0.000002808 0.000000729 21 6 0.000000618 -0.000001468 0.000004546 22 6 0.000000683 -0.000003100 -0.000002087 23 6 -0.000000330 0.000001619 0.000000196 24 6 0.000000233 -0.000000869 -0.000001515 25 6 -0.000000013 0.000000535 0.000005849 26 6 0.000000243 -0.000001822 -0.000002164 27 6 -0.000000270 0.000001067 -0.000000799 28 6 -0.000000002 -0.000001216 -0.000001395 29 6 -0.000000491 0.000001593 -0.000000578 30 6 -0.000000232 0.000000641 -0.000001202 31 6 0.000000191 0.000001537 -0.000000952 32 1 0.000000093 -0.000001415 -0.000002288 33 1 0.000000330 -0.000001483 0.000001792 34 1 0.000000412 -0.000002685 0.000000997 35 1 -0.000000315 0.000002139 -0.000002594 36 1 -0.000000368 0.000001912 -0.000003119 37 1 -0.000000387 0.000000663 -0.000004449 38 1 -0.000000358 0.000001837 0.000001864 39 1 -0.000000531 0.000003357 0.000000838 40 1 0.000000165 -0.000001152 -0.000000190 41 1 -0.000000768 0.000004214 0.000000973 42 1 0.000000562 -0.000002810 0.000003811 43 1 0.000000769 -0.000004468 -0.000002390 44 1 -0.000000103 0.000001618 0.000006572 45 1 0.000000476 -0.000003171 -0.000002688 46 1 -0.000000282 0.000001593 -0.000000442 47 1 0.000000341 -0.000001853 -0.000002224 48 1 -0.000000471 0.000002940 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001832 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 0.000000136 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 2.77D-11 DEPred=-3.54D-12 R=-7.83D+00 Trust test=-7.83D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00272 0.00389 0.00460 0.00516 0.00693 Eigenvalues --- 0.00875 0.01025 0.01256 0.01515 0.01659 Eigenvalues --- 0.01713 0.01889 0.01991 0.02089 0.02101 Eigenvalues --- 0.02151 0.02160 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02248 0.02252 0.02275 Eigenvalues --- 0.02285 0.02289 0.02319 0.02337 0.02470 Eigenvalues --- 0.02520 0.02718 0.03460 0.03786 0.03909 Eigenvalues --- 0.05026 0.05268 0.05390 0.05616 0.05655 Eigenvalues --- 0.05709 0.06033 0.06588 0.06637 0.07066 Eigenvalues --- 0.07713 0.08429 0.08629 0.09315 0.12372 Eigenvalues --- 0.14550 0.15396 0.15485 0.15884 0.15981 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16027 Eigenvalues --- 0.16037 0.16105 0.16209 0.16443 0.16955 Eigenvalues --- 0.18000 0.19729 0.21275 0.21924 0.22144 Eigenvalues --- 0.22820 0.22966 0.23299 0.23946 0.24110 Eigenvalues --- 0.24347 0.24773 0.24866 0.25028 0.25258 Eigenvalues --- 0.25623 0.25908 0.26178 0.26742 0.27315 Eigenvalues --- 0.28603 0.29002 0.29921 0.31230 0.32274 Eigenvalues --- 0.32729 0.33187 0.34139 0.34515 0.34525 Eigenvalues --- 0.34602 0.34674 0.34831 0.35058 0.35083 Eigenvalues --- 0.35490 0.35520 0.35566 0.35636 0.35662 Eigenvalues --- 0.35752 0.35873 0.36059 0.36143 0.36380 Eigenvalues --- 0.36587 0.40504 0.41752 0.42142 0.42602 Eigenvalues --- 0.43090 0.43608 0.44324 0.46070 0.46508 Eigenvalues --- 0.46745 0.46917 0.47591 0.47836 0.48040 Eigenvalues --- 0.48312 0.49141 0.49648 0.50209 0.52403 Eigenvalues --- 0.52629 0.53634 0.55430 0.56463 0.61628 Eigenvalues --- 0.64389 0.65608 1.29443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.48544713D-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= 2.72201607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87491 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 -0.00000 -0.00000 1.92105 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A22 1.89677 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18404 0.00000 0.00000 -0.00000 -0.00000 2.18404 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12000 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12088 -0.00000 0.00000 0.00000 0.00000 2.12088 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 1.05852 D12 3.12158 0.00000 0.00000 0.00002 0.00002 3.12160 D13 1.97346 0.00000 0.00000 0.00003 0.00003 1.97350 D14 -2.22332 0.00000 0.00000 0.00004 0.00004 -2.22329 D15 -0.16025 0.00000 0.00000 0.00004 0.00004 -0.16021 D16 -0.01597 -0.00000 0.00000 0.00000 0.00000 -0.01597 D17 3.13219 0.00000 0.00000 -0.00000 -0.00000 3.13219 D18 -3.02903 -0.00000 0.00000 -0.00001 -0.00001 -3.02904 D19 0.11913 -0.00000 0.00000 -0.00002 -0.00002 0.11911 D20 -0.00638 0.00000 0.00000 0.00001 0.00001 -0.00638 D21 -3.13791 -0.00000 0.00000 0.00000 0.00000 -3.13791 D22 0.00219 0.00000 0.00000 -0.00001 -0.00001 0.00218 D23 -3.12641 0.00000 0.00000 -0.00001 -0.00001 -3.12642 D24 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D25 3.13554 0.00000 0.00000 0.00000 0.00000 3.13555 D26 0.01435 0.00000 0.00000 -0.00000 -0.00000 0.01435 D27 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D30 -0.92148 0.00000 0.00000 0.00003 0.00003 -0.92145 D31 1.25027 0.00000 0.00000 0.00003 0.00003 1.25031 D32 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D33 -2.99230 0.00000 0.00000 0.00003 0.00003 -2.99227 D34 -0.82055 0.00000 0.00000 0.00003 0.00003 -0.82051 D35 1.22510 0.00000 0.00000 0.00003 0.00003 1.22513 D36 1.17455 0.00000 0.00000 0.00003 0.00003 1.17458 D37 -2.93688 0.00000 0.00000 0.00003 0.00003 -2.93684 D38 -0.89123 0.00000 0.00000 0.00003 0.00003 -0.89120 D39 1.23003 -0.00000 0.00000 0.00001 0.00001 1.23003 D40 -0.85412 -0.00000 0.00000 0.00000 0.00000 -0.85412 D41 -2.96133 0.00000 0.00000 0.00000 0.00000 -2.96133 D42 -2.99835 0.00000 0.00000 0.00001 0.00001 -2.99834 D43 1.20069 0.00000 0.00000 0.00001 0.00001 1.20069 D44 -0.90652 0.00000 0.00000 0.00001 0.00001 -0.90652 D45 -0.88812 0.00000 0.00000 0.00001 0.00001 -0.88812 D46 -2.97227 0.00000 0.00000 0.00000 0.00000 -2.97227 D47 1.20370 0.00000 0.00000 0.00000 0.00000 1.20371 D48 -3.07181 0.00000 0.00000 0.00002 0.00002 -3.07180 D49 0.06327 0.00000 0.00000 0.00002 0.00002 0.06329 D50 1.14849 0.00000 0.00000 0.00001 0.00001 1.14850 D51 -1.99962 0.00000 0.00000 0.00002 0.00002 -1.99960 D52 -0.97022 0.00000 0.00000 0.00001 0.00001 -0.97020 D53 2.16487 0.00000 0.00000 0.00002 0.00002 2.16488 D54 1.11852 0.00000 0.00000 0.00005 0.00005 1.11856 D55 -0.98388 0.00000 0.00000 0.00005 0.00005 -0.98383 D56 -3.07153 0.00000 0.00000 0.00005 0.00005 -3.07148 D57 -1.07265 0.00000 0.00000 0.00004 0.00004 -1.07261 D58 3.10814 0.00000 0.00000 0.00004 0.00004 3.10818 D59 1.02049 0.00000 0.00000 0.00004 0.00004 1.02053 D60 -3.12422 0.00000 0.00000 0.00004 0.00004 -3.12418 D61 1.05657 0.00000 0.00000 0.00004 0.00004 1.05661 D62 -1.03108 0.00000 0.00000 0.00004 0.00004 -1.03104 D63 1.92990 0.00000 0.00000 0.00004 0.00004 1.92994 D64 -1.22244 0.00000 0.00000 0.00004 0.00004 -1.22240 D65 -2.17098 0.00000 0.00000 0.00004 0.00004 -2.17094 D66 0.95986 0.00000 0.00000 0.00004 0.00004 0.95990 D67 -0.10484 0.00000 0.00000 0.00004 0.00004 -0.10480 D68 3.02600 0.00000 0.00000 0.00004 0.00004 3.02605 D69 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D70 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13083 D71 -3.13994 -0.00000 0.00000 -0.00001 -0.00001 -3.13994 D72 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13273 D74 0.01629 0.00000 0.00000 -0.00000 -0.00000 0.01629 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00001 0.00001 3.13842 D78 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 0.00000 0.00001 0.00001 3.13046 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92623 0.00000 0.00000 -0.00000 -0.00000 -2.92623 D90 0.21698 0.00000 0.00000 -0.00000 -0.00000 0.21698 D91 0.23001 0.00000 0.00000 -0.00000 -0.00000 0.23001 D92 -2.90996 0.00000 0.00000 -0.00001 -0.00001 -2.90996 D93 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00118 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13068 D102 0.02398 0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D104 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00616 -0.00000 0.00000 0.00000 0.00000 -0.00616 D107 -0.00716 -0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12350 0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13998 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.501372D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700868 2.596251 2 9 0 -3.549664 -1.000768 1.766266 3 9 0 -6.991791 -0.957087 -1.399284 4 8 0 -0.814827 0.236788 -1.265391 5 7 0 -2.119592 2.019194 0.700773 6 7 0 1.555883 -1.052515 0.249819 7 7 0 -1.849202 2.725833 -0.421474 8 7 0 -3.659195 3.572162 0.623350 9 7 0 8.633526 0.989622 -1.670682 10 6 0 -1.514224 -0.222239 -0.134407 11 6 0 -0.878654 -1.580647 0.289012 12 6 0 -1.367563 0.817617 1.004271 13 6 0 -2.998775 -0.433037 -0.467702 14 6 0 -0.818992 -2.561776 -0.886268 15 6 0 0.489610 -1.408108 0.897898 16 6 0 -3.943025 -0.806605 0.487180 17 6 0 -3.470922 -0.247073 -1.766970 18 6 0 2.659176 -0.984083 1.074753 19 6 0 -5.286089 -0.989009 0.207895 20 6 0 -4.810054 -0.419437 -2.100328 21 6 0 -3.204257 2.529785 1.300477 22 6 0 2.417778 -1.300063 2.383192 23 6 0 -5.695329 -0.787504 -1.100851 24 6 0 3.954260 -0.573947 0.498322 25 6 0 -2.799566 3.644622 -0.422029 26 6 0 5.152430 -0.726669 1.207254 27 6 0 3.990785 -0.017014 -0.785929 28 6 0 6.357917 -0.324153 0.655488 29 6 0 5.190864 0.387005 -1.349287 30 6 0 6.380045 0.235792 -0.627373 31 6 0 7.626286 0.652405 -1.204469 32 1 0 -1.530046 -1.997422 1.061944 33 1 0 -0.313467 1.081803 1.108058 34 1 0 -1.735777 0.429447 1.952769 35 1 0 -0.160510 -2.178893 -1.666711 36 1 0 -1.815198 -2.714686 -1.308031 37 1 0 -0.436348 -3.526930 -0.546329 38 1 0 -1.012993 1.183534 -1.365889 39 1 0 -2.758187 0.034147 -2.532319 40 1 0 -5.982958 -1.275877 0.984915 41 1 0 -5.163936 -0.272640 -3.113421 42 1 0 -3.613676 2.120696 2.212684 43 1 0 3.102709 -1.306867 3.218045 44 1 0 -2.867113 4.390560 -1.200686 45 1 0 5.152890 -1.174237 2.194822 46 1 0 3.064543 0.097284 -1.336284 47 1 0 7.280882 -0.447199 1.210436 48 1 0 5.210560 0.819872 -2.342986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447627 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599732 4.266359 6.292706 0.000000 5 N 5.073780 3.507215 6.083322 2.957226 0.000000 6 N 2.560109 5.326246 8.705824 3.094903 4.811223 7 N 5.960532 4.643849 6.400487 2.824442 1.353472 8 N 7.159356 4.714864 5.975896 4.773101 2.188168 9 N 9.347973 12.814226 15.748456 9.486959 11.059538 10 C 3.851017 2.891657 5.669537 1.406765 2.467391 11 C 2.834446 3.106901 6.372567 2.392345 3.829926 12 C 3.663072 2.940872 6.368563 2.407124 1.449637 13 C 5.014881 2.369896 4.133600 2.419629 2.855124 14 C 3.920843 4.114517 6.398567 2.824131 5.019517 15 C 1.745011 4.151593 7.839122 3.014474 4.311983 16 C 5.234326 1.352218 3.588365 3.734407 3.369818 17 C 6.251444 3.613587 3.610516 2.746006 3.612729 18 C 2.534318 6.247253 9.963069 4.362968 5.656515 19 C 6.542714 2.333202 2.343813 4.864703 4.395329 20 C 7.400210 4.108172 2.353828 4.133956 4.586030 21 C 5.943031 3.577858 5.813123 4.189378 1.340465 22 C 1.715536 6.006708 10.147155 5.111145 5.868197 23 C 7.497850 3.587439 1.341132 4.989544 4.889713 24 C 3.981576 7.622252 11.115922 5.148996 6.607348 25 C 7.097808 5.189502 6.301230 4.032838 2.089273 26 C 4.705540 8.724337 12.422932 6.530725 7.789647 27 C 4.968967 8.021212 11.039788 4.836135 6.610079 28 C 6.079533 9.992587 13.521738 7.446656 8.795538 29 C 6.287215 9.382399 12.256678 6.008154 7.765923 30 C 6.759386 10.288717 13.447111 7.223105 8.785689 31 C 8.190409 11.681614 14.707705 8.451558 10.023981 32 H 2.775222 2.359713 6.080345 3.304501 4.075686 33 H 3.334303 3.904268 7.419154 2.568788 2.075252 34 H 3.346358 2.317431 6.386268 3.352882 2.059637 35 H 4.388044 4.965850 6.944834 2.534699 5.202587 36 H 4.787517 3.923925 5.467595 3.116690 5.151463 37 H 3.827488 4.628426 7.092634 3.850437 5.928581 38 H 5.212853 4.584350 6.350543 0.972470 2.488771 39 H 6.458634 4.491694 4.493296 2.328695 3.847220 40 H 6.949110 2.570431 2.608404 5.836232 5.085649 41 H 8.353041 5.191087 2.597650 4.752840 5.391531 42 H 5.823240 3.153874 5.825008 4.845583 2.128019 43 H 2.452409 6.815822 11.105899 6.150703 6.683694 44 H 8.043801 6.191535 6.756459 4.633561 3.130129 45 H 4.439173 8.714826 12.667202 7.041144 8.082028 46 H 4.898318 7.387778 10.111652 3.882524 5.892249 47 H 6.780115 10.858918 14.518258 8.493413 9.731997 48 H 7.108275 9.845923 12.367115 6.148698 8.027077 6 7 8 9 10 6 N 0.000000 7 N 5.130414 0.000000 8 N 6.980272 2.254774 0.000000 9 N 7.612600 10.698717 12.768833 0.000000 10 C 3.203521 2.980897 4.424091 10.334679 0.000000 11 C 2.491471 4.471301 5.864694 10.046306 1.558366 12 C 3.551496 2.430229 3.603359 10.354069 1.549000 13 C 4.652257 3.361862 4.203352 11.780558 1.536038 14 C 3.034566 5.407049 6.926103 10.128071 2.553835 15 C 1.297455 4.929529 6.487761 8.869615 2.547016 16 C 5.509519 4.205694 4.390069 12.886134 2.574282 17 C 5.475851 3.643969 4.509505 12.167841 2.548439 18 C 1.379295 6.027242 7.802881 6.864822 4.411320 19 C 6.842395 5.099838 4.860419 14.184489 3.864204 20 C 6.815360 4.634427 4.967470 13.524048 3.842684 21 C 6.049436 2.199937 1.323639 12.301748 3.533941 22 C 2.314179 6.502393 7.985313 7.766085 4.791728 23 C 7.380692 5.253359 5.111301 14.449878 4.328414 24 C 2.458250 6.739046 8.670095 5.389329 5.516191 25 C 6.440839 1.321879 1.355371 11.803548 4.085027 26 C 3.736042 7.974671 9.821692 4.831791 6.819002 27 C 2.841441 6.462313 8.566823 4.832302 5.547227 28 C 4.873871 8.821512 10.748248 3.509340 7.912328 29 C 4.224032 7.476194 9.610414 3.509753 6.841441 30 C 5.069688 8.600186 10.652794 2.595175 7.922897 31 C 6.470819 9.731241 11.799491 1.160001 9.244402 32 H 3.327965 4.961001 5.978788 10.940196 2.140743 33 H 2.964178 2.720439 4.198896 9.369023 2.164732 34 H 3.991399 3.305039 3.917085 10.998438 2.197745 35 H 2.808526 5.334663 7.110542 9.347437 2.830016 36 H 4.068648 5.512385 6.830447 11.091855 2.771329 37 H 3.274991 6.411614 7.883654 10.194411 3.500354 38 H 3.769556 1.992449 4.082279 9.653281 1.934936 39 H 5.247126 3.539364 4.825724 11.464139 2.713514 40 H 7.577887 5.922799 5.388328 15.027517 4.725739 41 H 7.554836 5.217747 5.568681 13.929995 4.711418 42 H 6.375456 3.227747 2.152861 12.897823 3.925033 43 H 3.356744 7.350523 8.732738 7.730683 5.807876 44 H 7.161977 2.101102 2.150414 12.002165 4.923939 45 H 4.091004 8.431183 10.131667 5.633760 7.126151 46 H 2.472613 5.647215 7.818158 5.649926 4.744651 47 H 5.836507 9.802536 11.669843 3.492126 8.900175 48 H 4.856453 7.560763 9.749195 3.492492 7.154477 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528180 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900734 3.870977 2.495323 0.000000 16 C 3.166825 3.088444 1.393901 3.837521 4.492077 17 C 3.567259 3.638332 1.394848 3.628529 4.912773 18 C 3.672808 4.411997 5.890266 4.293294 2.217677 19 C 4.447708 4.387820 2.448947 4.860633 5.831848 20 C 4.744814 4.797873 2.438521 4.689577 6.168733 21 C 4.829818 2.528379 3.456442 6.032855 5.414215 22 C 3.915454 4.551351 6.182102 4.770531 2.436310 23 C 5.075544 5.073215 2.792477 5.193530 6.529442 24 C 4.941084 5.523969 7.021236 5.352801 3.585983 25 C 5.612390 3.475187 4.082777 6.531276 6.171788 26 C 6.160066 6.703456 8.326695 6.588500 4.722494 27 C 5.226078 5.710807 7.009159 5.442411 4.126577 28 C 7.353982 7.817182 9.424495 7.674112 5.972499 29 C 6.587467 6.981234 8.277672 6.710295 5.511266 30 C 7.538430 7.938905 9.403993 7.727842 6.302862 31 C 8.919137 9.262567 10.705743 9.041843 7.719961 32 H 1.093360 2.820315 2.635201 2.149331 2.110264 33 H 2.842343 1.091642 3.462461 4.184323 2.624644 34 H 2.746493 1.088993 2.863166 4.224694 3.072736 35 H 2.167598 4.191681 3.541382 1.090545 2.755718 36 H 2.171107 4.245501 2.704243 1.092562 3.447522 37 H 2.163665 4.706019 4.018008 1.092473 2.726279 38 H 3.224507 2.424309 2.713553 3.780876 3.754884 39 H 3.755012 3.880094 2.130443 3.634388 4.939096 40 H 5.160531 5.068033 3.424298 5.641047 6.474503 41 H 5.625929 5.705830 3.422496 5.392485 7.024425 42 H 4.988066 2.864141 3.752882 6.272106 5.569388 43 H 4.950297 5.421951 7.181673 5.813770 3.495943 44 H 6.467495 4.458297 4.880747 7.254560 7.021125 45 H 6.338517 6.921069 8.607442 6.861614 4.845914 46 H 4.583213 5.063659 6.148130 4.728102 3.726667 47 H 8.289255 8.742875 10.415743 8.629922 6.866032 48 H 7.054675 7.380775 8.513499 7.064918 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796814 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135685 2.424647 0.000000 21 C 3.512653 4.146237 6.839449 4.231982 4.779327 22 C 6.655688 7.280757 1.367527 8.011133 8.550966 23 C 2.364904 2.384065 8.635372 1.385964 1.384970 24 C 7.900719 7.769924 1.475711 9.254224 9.142759 25 C 4.684825 4.171915 7.311849 5.296238 4.834803 26 C 9.124264 9.134452 2.510006 10.489529 10.501694 27 C 8.074008 7.529439 2.484057 9.380451 8.907545 28 C 10.313608 10.123257 3.780473 11.671558 11.503355 29 C 9.392829 8.695001 3.763681 10.681047 10.061449 30 C 10.435257 9.928413 4.269682 11.759953 11.305628 31 C 11.783011 11.147802 5.704833 13.092687 12.514550 32 H 2.751521 3.851425 4.310059 3.981728 4.821665 33 H 4.138268 4.472272 3.620166 5.461275 5.724225 34 H 2.923649 4.159911 4.699424 4.202537 5.157458 35 H 4.563971 3.834163 4.110210 5.585833 4.990187 36 H 3.375085 3.006852 5.356554 4.162100 3.855524 37 H 4.556873 4.632069 4.321602 5.525386 5.585761 38 H 3.997450 2.872093 4.913260 5.045403 4.186476 39 H 3.350832 1.082975 6.587533 3.865994 2.145346 40 H 2.151577 3.865440 8.647526 1.082441 3.409973 41 H 3.839279 2.163303 8.902137 3.399889 1.083115 42 H 3.413931 4.632964 7.091066 4.060346 5.146422 43 H 7.572995 8.317822 2.212377 8.918182 9.575199 44 H 5.569291 4.710935 8.037679 6.064265 5.265021 45 H 9.262120 9.535490 2.740314 10.628004 10.875582 46 H 7.297126 6.558687 2.673345 8.561400 7.928432 47 H 11.252927 11.158239 4.654763 12.618535 12.536054 48 H 9.718199 8.765746 4.630847 10.952566 10.099875 21 22 23 24 25 21 C 0.000000 22 C 6.888199 0.000000 23 C 4.793352 8.844421 0.000000 24 C 7.843530 2.537864 9.783533 0.000000 25 C 2.091330 7.716207 5.337601 8.016080 0.000000 26 C 8.969247 3.031490 11.090758 1.400543 9.219381 27 C 7.912516 3.763495 9.721813 1.400290 7.723268 28 C 9.999807 4.411582 12.189346 2.421708 10.038511 29 C 9.060398 4.946474 10.952186 2.422041 8.678643 30 C 10.041805 5.207870 12.127900 2.794155 9.794260 31 C 11.273862 6.619063 13.399608 4.229328 10.874923 32 H 4.832752 4.221057 4.846768 5.693993 5.970471 33 H 3.238880 3.841738 6.110485 4.618092 3.884572 34 H 2.644492 4.519788 5.146223 5.958081 4.136262 35 H 6.343520 4.880741 5.735013 4.918795 6.513614 36 H 6.019823 5.791751 4.337322 6.413448 6.495750 37 H 6.910558 4.656937 5.955571 5.393406 7.551914 38 H 3.704529 5.656329 5.087190 5.589063 3.184285 39 H 4.595380 7.261748 3.369126 7.389960 4.182173 40 H 4.722692 8.516345 2.161401 9.973854 6.027005 41 H 5.583585 9.420761 2.144272 9.812083 5.308369 42 H 1.080324 6.936073 4.875491 8.214243 3.150689 43 H 7.627239 1.079887 9.814686 2.942652 8.520811 44 H 3.135597 8.553213 5.900943 8.606049 1.080414 45 H 9.184853 2.744476 11.344376 2.162215 9.659755 46 H 7.222702 4.025591 8.807589 2.146609 6.914278 47 H 10.899940 5.074693 13.184836 3.404349 11.001062 48 H 9.327795 5.884770 11.093466 3.405005 8.708123 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720237 2.453949 2.454117 1.435173 32 H 6.803779 6.149491 8.073723 7.527959 8.391101 33 H 5.758163 4.829200 6.832927 6.067862 6.966388 34 H 7.024229 6.363435 8.231569 7.673573 8.518286 35 H 6.212565 4.762641 7.163977 5.943214 7.049098 36 H 7.669857 6.423353 8.738986 7.662055 8.736739 37 H 6.492376 5.654770 7.606851 6.901387 7.786389 38 H 6.948553 5.178365 7.790340 6.254804 7.490035 39 H 8.783001 6.971451 9.664050 8.044345 9.336850 40 H 11.151140 10.207653 12.381902 11.535509 12.558999 41 H 11.193828 9.449417 12.122724 10.524694 11.819578 42 H 9.271623 8.449220 10.384355 9.654701 10.559036 43 H 2.929380 4.299327 4.257793 5.300011 5.282799 44 H 9.813118 8.162689 10.524974 8.998973 10.153852 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280812 3.311166 0.000000 34 H 9.882615 2.593374 1.778221 0.000000 35 H 8.298440 3.058450 4.284259 4.731335 0.000000 36 H 10.024452 2.492501 4.744049 4.530419 1.775871 37 H 9.105276 2.474290 4.898215 4.856637 1.774414 38 H 8.657095 4.034873 2.572956 3.479160 3.481829 39 H 10.487264 4.307474 4.508501 4.617098 3.520617 40 H 13.918448 4.511650 6.141412 4.677971 6.461227 41 H 12.964937 5.797733 6.571335 6.157230 5.546263 42 H 11.839323 4.756534 3.631925 2.540548 6.742442 43 H 6.622698 5.156361 4.672050 5.294020 5.938844 44 H 11.139355 6.907501 4.774859 5.187930 7.120434 45 H 4.583611 6.828080 6.012639 7.077013 6.644772 46 H 4.597286 5.590129 4.284278 5.828488 3.961203 47 H 2.675855 8.947497 7.747417 9.089538 8.164010 48 H 2.675817 8.060178 6.518680 8.176646 6.188565 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980326 4.815876 0.000000 39 H 3.153441 4.692160 2.393189 0.000000 40 H 4.969708 6.178740 6.022917 4.948357 0.000000 41 H 4.520737 6.287325 4.733354 2.493877 4.298097 42 H 6.245869 7.042957 4.521948 5.253628 4.319446 43 H 6.830310 5.623532 6.644814 8.319562 9.356130 44 H 7.183492 8.308035 3.708109 4.556693 6.825969 45 H 7.949667 6.654972 7.500391 9.294687 11.201844 46 H 5.632037 5.100508 4.219848 5.944634 9.440911 47 H 9.706845 8.492738 8.836578 10.724869 13.291614 48 H 7.932560 7.349165 6.310276 8.009629 11.864313 41 42 43 44 45 41 H 0.000000 42 H 6.041420 0.000000 43 H 10.463962 7.607152 0.000000 44 H 5.538897 4.166622 9.360803 0.000000 45 H 11.637320 9.365339 2.295172 10.335226 0.000000 46 H 8.426323 7.828664 4.766027 7.323602 4.294959 47 H 13.175724 11.237882 4.714515 11.497792 2.454782 48 H 10.460274 10.015659 6.315941 8.905249 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833809 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971744046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550585428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 0.000001 0.000005 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2801 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003428 -0.000002172 2 9 0.000000394 -0.000002248 -0.000000195 3 9 -0.000000291 0.000002012 0.000000471 4 8 -0.000000238 0.000001191 0.000000645 5 7 0.000000545 -0.000000974 0.000003555 6 7 -0.000000072 -0.000000877 -0.000001866 7 7 -0.000000337 0.000000692 0.000004318 8 7 0.000000333 -0.000000694 0.000005603 9 7 -0.000000245 0.000002033 -0.000000614 10 6 0.000000095 0.000000319 0.000000094 11 6 -0.000000043 -0.000000393 -0.000001906 12 6 0.000000397 -0.000001442 0.000001714 13 6 0.000000001 0.000000518 0.000000433 14 6 -0.000000201 0.000001314 -0.000003024 15 6 0.000000185 -0.000000949 -0.000001927 16 6 0.000000022 -0.000000677 -0.000000261 17 6 -0.000000565 0.000002396 0.000000385 18 6 0.000000288 -0.000001222 -0.000001621 19 6 -0.000000048 -0.000000134 -0.000000027 20 6 -0.000000457 0.000002869 0.000000666 21 6 0.000000213 -0.000001549 0.000004016 22 6 0.000000424 -0.000003580 -0.000002269 23 6 -0.000000282 0.000001649 0.000000525 24 6 0.000000012 -0.000000810 -0.000001665 25 6 -0.000000008 0.000000887 0.000005556 26 6 0.000000312 -0.000001805 -0.000001987 27 6 -0.000000052 0.000000827 -0.000000915 28 6 0.000000291 -0.000000977 -0.000002170 29 6 -0.000000095 0.000001635 -0.000000532 30 6 -0.000000047 0.000000638 -0.000000970 31 6 -0.000000773 0.000001113 -0.000000581 32 1 0.000000200 -0.000001376 -0.000002122 33 1 0.000000291 -0.000001490 0.000001646 34 1 0.000000486 -0.000002561 0.000001127 35 1 -0.000000418 0.000002176 -0.000002837 36 1 -0.000000365 0.000001759 -0.000003109 37 1 -0.000000219 0.000000715 -0.000004465 38 1 -0.000000386 0.000001797 0.000001971 39 1 -0.000000539 0.000003442 0.000000786 40 1 0.000000225 -0.000001157 -0.000000163 41 1 -0.000000691 0.000004254 0.000000955 42 1 0.000000630 -0.000002937 0.000003747 43 1 0.000000713 -0.000004367 -0.000002314 44 1 -0.000000188 0.000001638 0.000006691 45 1 0.000000500 -0.000003058 -0.000002616 46 1 -0.000000306 0.000001703 -0.000000488 47 1 0.000000224 -0.000001813 -0.000002130 48 1 -0.000000550 0.000002942 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006691 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 0.000000647 RMS 0.000000111 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -6.78D-11 DEPred=-1.50D-10 R= 4.51D-01 Trust test= 4.51D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00272 0.00389 0.00460 0.00516 0.00693 Eigenvalues --- 0.00875 0.01025 0.01256 0.01515 0.01659 Eigenvalues --- 0.01713 0.01889 0.01991 0.02089 0.02101 Eigenvalues --- 0.02151 0.02160 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02248 0.02252 0.02275 Eigenvalues --- 0.02285 0.02289 0.02319 0.02337 0.02470 Eigenvalues --- 0.02520 0.02718 0.03460 0.03786 0.03909 Eigenvalues --- 0.05026 0.05268 0.05390 0.05616 0.05655 Eigenvalues --- 0.05709 0.06033 0.06588 0.06637 0.07066 Eigenvalues --- 0.07713 0.08429 0.08629 0.09315 0.12372 Eigenvalues --- 0.14550 0.15396 0.15485 0.15884 0.15981 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16027 Eigenvalues --- 0.16037 0.16105 0.16209 0.16443 0.16955 Eigenvalues --- 0.18000 0.19729 0.21275 0.21924 0.22144 Eigenvalues --- 0.22820 0.22966 0.23299 0.23946 0.24110 Eigenvalues --- 0.24347 0.24773 0.24866 0.25028 0.25258 Eigenvalues --- 0.25623 0.25908 0.26178 0.26742 0.27315 Eigenvalues --- 0.28603 0.29002 0.29921 0.31230 0.32274 Eigenvalues --- 0.32729 0.33187 0.34139 0.34515 0.34525 Eigenvalues --- 0.34602 0.34674 0.34831 0.35058 0.35083 Eigenvalues --- 0.35490 0.35520 0.35566 0.35636 0.35662 Eigenvalues --- 0.35752 0.35873 0.36059 0.36143 0.36380 Eigenvalues --- 0.36587 0.40504 0.41752 0.42142 0.42602 Eigenvalues --- 0.43090 0.43608 0.44324 0.46070 0.46508 Eigenvalues --- 0.46745 0.46917 0.47591 0.47836 0.48040 Eigenvalues --- 0.48312 0.49141 0.49648 0.50209 0.52403 Eigenvalues --- 0.52629 0.53634 0.55430 0.56463 0.61628 Eigenvalues --- 0.64389 0.65608 1.29443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.35575482D-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= 2.72201640D-03 Quartic linear search produced a step of -0.35247. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 0.00000 -0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 -0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 -0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93201 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 -0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18404 -0.00000 0.00000 -0.00000 -0.00000 2.18404 A39 2.08221 0.00000 -0.00000 0.00000 0.00000 2.08221 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 0.00000 2.06024 A44 2.09035 0.00000 -0.00000 0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 -0.00000 0.00000 -0.00000 2.20541 A48 2.04651 0.00000 -0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 -0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 -0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 -0.00000 0.00000 -0.00000 2.13099 A63 2.12088 -0.00000 -0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 -0.00000 -0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 -0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A71 2.07405 0.00000 -0.00000 -0.00000 -0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 0.00000 -0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 -0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 A85 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 -0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 -0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 0.00000 -2.84333 D6 -0.75757 -0.00000 0.00000 -0.00000 0.00000 -0.75757 D7 1.35557 0.00000 0.00000 -0.00000 0.00000 1.35557 D8 3.03746 0.00000 -0.00000 0.00000 -0.00000 3.03745 D9 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-0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 -0.00000 0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.391559D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763386 -1.700842 2.596262 2 9 0 -3.549682 -1.000768 1.766262 3 9 0 -6.991779 -0.957097 -1.399320 4 8 0 -0.814821 0.236795 -1.265371 5 7 0 -2.119600 2.019198 0.700790 6 7 0 1.555885 -1.052526 0.249819 7 7 0 -1.849195 2.725847 -0.421447 8 7 0 -3.659207 3.572162 0.623354 9 7 0 8.633523 0.989617 -1.670699 10 6 0 -1.514226 -0.222236 -0.134393 11 6 0 -0.878655 -1.580643 0.289025 12 6 0 -1.367574 0.817619 1.004289 13 6 0 -2.998773 -0.433037 -0.467701 14 6 0 -0.818995 -2.561771 -0.886256 15 6 0 0.489612 -1.408102 0.897905 16 6 0 -3.943031 -0.806608 0.487171 17 6 0 -3.470909 -0.247075 -1.766973 18 6 0 2.659180 -0.984084 1.074751 19 6 0 -5.286093 -0.989014 0.207875 20 6 0 -4.810037 -0.419442 -2.100344 21 6 0 -3.204278 2.529780 1.300479 22 6 0 2.417783 -1.300049 2.383194 23 6 0 -5.695320 -0.787511 -1.100874 24 6 0 3.954262 -0.573955 0.498314 25 6 0 -2.799560 3.644634 -0.422010 26 6 0 5.152433 -0.726670 1.207246 27 6 0 3.990786 -0.017029 -0.785940 28 6 0 6.357920 -0.324155 0.655477 29 6 0 5.190863 0.386990 -1.349301 30 6 0 6.380045 0.235783 -0.627387 31 6 0 7.626284 0.652398 -1.204485 32 1 0 -1.530044 -1.997419 1.061959 33 1 0 -0.313479 1.081804 1.108084 34 1 0 -1.735794 0.429446 1.952784 35 1 0 -0.160539 -2.178873 -1.666714 36 1 0 -1.815207 -2.714704 -1.307998 37 1 0 -0.436321 -3.526916 -0.546326 38 1 0 -1.012987 1.183540 -1.365868 39 1 0 -2.758168 0.034147 -2.532316 40 1 0 -5.982967 -1.275883 0.984889 41 1 0 -5.163910 -0.272646 -3.113440 42 1 0 -3.613711 2.120681 2.212675 43 1 0 3.102715 -1.306842 3.218046 44 1 0 -2.867096 4.390579 -1.200662 45 1 0 5.152895 -1.174231 2.194818 46 1 0 3.064543 0.097265 -1.336295 47 1 0 7.280885 -0.447195 1.210426 48 1 0 5.210558 0.819854 -2.343001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447646 0.000000 3 F 8.755594 4.676628 0.000000 4 O 4.599715 4.266360 6.292705 0.000000 5 N 5.073768 3.507215 6.083331 2.957228 0.000000 6 N 2.560109 5.326264 8.705821 3.094898 4.811242 7 N 5.960513 4.643855 6.400507 2.824450 1.353472 8 N 7.159348 4.714862 5.975904 4.773100 2.188169 9 N 9.347972 12.814243 15.748441 9.486951 11.059550 10 C 3.851009 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106907 6.372567 2.392342 3.829928 12 C 3.663060 2.940872 6.368566 2.407125 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855130 14 C 3.920850 4.114515 6.398553 2.824131 5.019518 15 C 1.745011 4.151609 7.839123 3.014464 4.311986 16 C 5.234337 1.352219 3.588365 3.734406 3.369823 17 C 6.251441 3.613587 3.610516 2.746004 3.612739 18 C 2.534319 6.247274 9.963070 4.362957 5.656526 19 C 6.542728 2.333202 2.343813 4.864702 4.395336 20 C 7.400212 4.108172 2.353828 4.133954 4.586040 21 C 5.943027 3.577852 5.813122 4.189375 1.340465 22 C 1.715535 6.006731 10.147162 5.111129 5.868197 23 C 7.497859 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622272 11.115918 5.148986 6.607363 25 C 7.097792 5.189506 6.301251 4.032842 2.089274 26 C 4.705540 8.724359 12.422930 6.530714 7.789657 27 C 4.968967 8.021231 11.039778 4.836129 6.610099 28 C 6.079532 9.992608 13.521733 7.446645 8.795550 29 C 6.287214 9.382416 12.256665 6.008148 7.765942 30 C 6.759385 10.288736 13.447101 7.223096 8.785704 31 C 8.190408 11.681631 14.707692 8.451549 10.023995 32 H 2.775223 2.359723 6.080355 3.304500 4.075688 33 H 3.334281 3.904269 7.419157 2.568788 2.075252 34 H 3.346355 2.317432 6.386273 3.352883 2.059637 35 H 4.388065 4.965838 6.944788 2.534681 5.202575 36 H 4.787516 3.923908 5.467579 3.116718 5.151476 37 H 3.827493 4.628444 7.092644 3.850429 5.928583 38 H 5.212834 4.584350 6.350544 0.972470 2.488773 39 H 6.458626 4.491695 4.493296 2.328694 3.847229 40 H 6.949129 2.570430 2.608405 5.836231 5.085654 41 H 8.353040 5.191087 2.597650 4.752837 5.391541 42 H 5.823243 3.153860 5.824996 4.845577 2.128019 43 H 2.452409 6.815845 11.105908 6.150685 6.683689 44 H 8.043782 6.191541 6.756486 4.633567 3.130130 45 H 4.439173 8.714849 12.667205 7.041131 8.082035 46 H 4.898318 7.387795 10.111640 3.882520 5.892273 47 H 6.780115 10.858940 14.518254 8.493401 9.732006 48 H 7.108274 9.845939 12.367098 6.148694 8.027098 6 7 8 9 10 6 N 0.000000 7 N 5.130425 0.000000 8 N 6.980290 2.254773 0.000000 9 N 7.612602 10.698715 12.768846 0.000000 10 C 3.203526 2.980905 4.424090 10.334681 0.000000 11 C 2.491471 4.471306 5.864695 10.046307 1.558366 12 C 3.551517 2.430230 3.603360 10.354085 1.549000 13 C 4.652259 3.361877 4.203354 11.780555 1.536038 14 C 3.034558 5.407056 6.926100 10.128070 2.553834 15 C 1.297454 4.929527 6.487766 8.869615 2.547015 16 C 5.509527 4.205707 4.390071 12.886138 2.574282 17 C 5.475843 3.643989 4.509511 12.167824 2.548439 18 C 1.379295 6.027241 7.802894 6.864821 4.411322 19 C 6.842401 5.099853 4.860422 14.184489 3.864204 20 C 6.815352 4.634449 4.967478 13.524028 3.842684 21 C 6.049458 2.199936 1.323639 12.301769 3.533938 22 C 2.314179 6.502380 7.985317 7.766083 4.791725 23 C 7.380690 5.253379 5.111308 14.449866 4.328414 24 C 2.458250 6.739048 8.670111 5.389328 5.516193 25 C 6.440851 1.321879 1.355371 11.803547 4.085032 26 C 3.736042 7.974667 9.821705 4.831790 6.819003 27 C 2.841443 6.462322 8.566843 4.832301 5.547232 28 C 4.873871 8.821508 10.748262 3.509340 7.912330 29 C 4.224034 7.476201 9.610433 3.509752 6.841446 30 C 5.069690 8.600187 10.652810 2.595174 7.922900 31 C 6.470820 9.731240 11.799505 1.160001 9.244404 32 H 3.327965 4.961007 5.978791 10.940197 2.140744 33 H 2.964204 2.720434 4.198897 9.369044 2.164732 34 H 3.991425 3.305039 3.917086 10.998461 2.197746 35 H 2.808535 5.334653 7.110519 9.347453 2.830000 36 H 4.068647 5.512415 6.830456 11.091866 2.771342 37 H 3.274956 6.411618 7.883657 10.194379 3.500354 38 H 3.769554 1.992456 4.082278 9.653273 1.934936 39 H 5.247112 3.539385 4.825730 11.464115 2.713514 40 H 7.577896 5.922811 5.388330 15.027522 4.725739 41 H 7.554824 5.217770 5.568690 13.929966 4.711417 42 H 6.375482 3.227746 2.152861 12.897854 3.925026 43 H 3.356744 7.350503 8.732737 7.730679 5.807871 44 H 7.161986 2.101103 2.150413 12.002155 4.923946 45 H 4.091004 8.431174 10.131677 5.633759 7.126151 46 H 2.472616 5.647230 7.818180 5.649925 4.744658 47 H 5.836507 9.802528 11.669854 3.492126 8.900175 48 H 4.856455 7.560773 9.749215 3.492492 7.154483 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910930 3.075408 0.000000 15 C 1.507534 2.900739 3.870977 2.495323 0.000000 16 C 3.166828 3.088447 1.393901 3.837513 4.492084 17 C 3.567256 3.638336 1.394849 3.628516 4.912768 18 C 3.672808 4.412011 5.890267 4.293290 2.217677 19 C 4.447709 4.387823 2.448947 4.860622 5.831855 20 C 4.744812 4.797876 2.438521 4.689563 6.168729 21 C 4.829818 2.528380 3.456439 6.032849 5.414222 22 C 3.915454 4.551354 6.182103 4.770532 2.436309 23 C 5.075544 5.073219 2.792477 5.193516 6.529444 24 C 4.941084 5.523986 7.021235 5.352797 3.585983 25 C 5.612394 3.475188 4.082790 6.531280 6.171788 26 C 6.160067 6.703470 8.326694 6.588498 4.722494 27 C 5.226079 5.710830 7.009157 5.442405 4.126578 28 C 7.353982 7.817197 9.424494 7.674110 5.972500 29 C 6.587469 6.981255 8.277670 6.710290 5.511267 30 C 7.538431 7.938923 9.403991 7.727839 6.302863 31 C 8.919138 9.262584 10.705740 9.041841 7.719961 32 H 1.093361 2.820312 2.635207 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184325 2.624645 34 H 2.746496 1.088993 2.863170 4.224695 3.072748 35 H 2.167598 4.191676 3.541348 1.090545 2.755731 36 H 2.171107 4.245509 2.704244 1.092562 3.447522 37 H 2.163665 4.706019 4.018013 1.092473 2.726266 38 H 3.224504 2.424309 2.713554 3.780875 3.754874 39 H 3.755008 3.880098 2.130443 3.634377 4.939086 40 H 5.160534 5.068035 3.424298 5.641037 6.474514 41 H 5.625925 5.705834 3.422496 5.392469 7.024418 42 H 4.988062 2.864141 3.752871 6.272095 5.569397 43 H 4.950297 5.421949 7.181673 5.813773 3.495943 44 H 6.467500 4.458298 4.880762 7.254566 7.021123 45 H 6.338518 6.921079 8.607443 6.861614 4.845915 46 H 4.583214 5.063685 6.148129 4.728094 3.726668 47 H 8.289256 8.742887 10.415742 8.629922 6.866032 48 H 7.054676 7.380798 8.513496 7.064913 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630682 6.796806 0.000000 19 C 1.383869 2.783054 7.992425 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512649 4.146236 6.839468 4.231979 4.779327 22 C 6.655700 7.280751 1.367527 8.011146 8.550963 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900727 7.769913 1.475711 9.254231 9.142748 25 C 4.684836 4.171934 7.311851 5.296253 4.834825 26 C 9.124274 9.134442 2.510006 10.489537 10.501683 27 C 8.074014 7.529425 2.484058 9.380453 8.907529 28 C 10.313616 10.123244 3.780473 11.671564 11.503342 29 C 9.392834 8.694986 3.763681 10.681048 10.061431 30 C 10.435263 9.928399 4.269682 11.759956 11.305611 31 C 11.783015 11.147786 5.704832 13.092687 12.514531 32 H 2.751530 3.851431 4.310059 3.981739 4.821673 33 H 4.138270 4.472274 3.620180 5.461277 5.724228 34 H 2.923653 4.159916 4.699447 4.202542 5.157463 35 H 4.563943 3.834116 4.110226 5.585798 4.990136 36 H 3.375071 3.006859 5.356554 4.162082 3.855522 37 H 4.556886 4.632069 4.321574 5.525400 5.585764 38 H 3.997450 2.872094 4.913250 5.045403 4.186478 39 H 3.350832 1.082975 6.587517 3.865994 2.145346 40 H 2.151576 3.865440 8.647539 1.082441 3.409973 41 H 3.839279 2.163303 8.902124 3.399889 1.083115 42 H 3.413918 4.632954 7.091093 4.060331 5.146412 43 H 7.573008 8.317816 2.212377 8.918197 9.575197 44 H 5.569305 4.710958 8.037676 6.064284 5.265049 45 H 9.262131 9.535481 2.740314 10.628015 10.875575 46 H 7.297131 6.558673 2.673346 8.561401 7.928415 47 H 11.252936 11.158227 4.654762 12.618542 12.536042 48 H 9.718202 8.765729 4.630848 10.952563 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888209 0.000000 23 C 4.793350 8.844426 0.000000 24 C 7.843553 2.537864 9.783530 0.000000 25 C 2.091330 7.716199 5.337621 8.016084 0.000000 26 C 8.969269 3.031490 11.090757 1.400543 9.219380 27 C 7.912542 3.763495 9.721805 1.400290 7.723278 28 C 9.999829 4.411581 12.189342 2.421708 10.038510 29 C 9.060424 4.946473 10.952176 2.422041 8.678651 30 C 10.041829 5.207869 12.127892 2.794155 9.794263 31 C 11.273884 6.619061 13.399598 4.229327 10.874924 32 H 4.832750 4.221057 4.846778 5.693993 5.970477 33 H 3.238883 3.841734 6.110487 4.618114 3.884570 34 H 2.644494 4.519802 5.146228 5.958106 4.136263 35 H 6.343499 4.880761 5.734969 4.918810 6.513597 36 H 6.019824 5.791749 4.337310 6.413450 6.495775 37 H 6.910559 4.656923 5.955580 5.393373 7.551918 38 H 3.704527 5.656312 5.087191 5.589054 3.184288 39 H 4.595380 7.261735 3.369126 7.389941 4.182191 40 H 4.722688 8.516364 2.161401 9.973865 6.027016 41 H 5.583586 9.420754 2.144272 9.812065 5.308392 42 H 1.080324 6.936094 4.875479 8.214275 3.150689 43 H 7.627247 1.079887 9.814693 2.942651 8.520797 44 H 3.135597 8.553199 5.900968 8.606047 1.080414 45 H 9.184872 2.744477 11.344378 2.162216 9.659751 46 H 7.222729 4.025592 8.807580 2.146609 6.914293 47 H 10.899960 5.074692 13.184833 3.404348 11.001058 48 H 9.327821 5.884768 11.093452 3.405004 8.708133 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803779 6.149492 8.073724 7.527960 8.391102 33 H 5.758178 4.829230 6.832945 6.067891 6.966410 34 H 7.024251 6.363464 8.231592 7.673601 8.518311 35 H 6.212585 4.762650 7.163997 5.943224 7.049113 36 H 7.669859 6.423360 8.738990 7.662064 8.736747 37 H 6.492346 5.654733 7.606820 6.901350 7.786355 38 H 6.948541 5.178362 7.790330 6.254800 7.490028 39 H 8.782983 6.971430 9.664029 8.044322 9.336827 40 H 11.151154 10.207659 12.381914 11.535514 12.559006 41 H 11.193811 9.449394 12.122703 10.524668 11.819553 42 H 9.271655 8.449253 10.384388 9.654734 10.559070 43 H 2.929379 4.299325 4.257792 5.300009 5.282797 44 H 9.813109 8.162693 10.524964 8.998974 10.153846 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280833 3.311159 0.000000 34 H 9.882639 2.593372 1.778220 0.000000 35 H 8.298455 3.058452 4.284263 4.731334 0.000000 36 H 10.024462 2.492492 4.744061 4.530418 1.775871 37 H 9.105242 2.474302 4.898210 4.856642 1.774414 38 H 8.657087 4.034873 2.572956 3.479160 3.481810 39 H 10.487240 4.307478 4.508504 4.617102 3.520568 40 H 13.918453 4.511661 6.141414 4.677975 6.461196 41 H 12.964909 5.797739 6.571338 6.157234 5.546209 42 H 11.839355 4.756529 3.631930 2.540550 6.742419 43 H 6.622694 5.156361 4.672040 5.294030 5.938867 44 H 11.139346 6.907509 4.774857 5.187931 7.120418 45 H 4.583611 6.828080 6.012647 7.077033 6.644796 46 H 4.597285 5.590131 4.284313 5.828518 3.961204 47 H 2.675855 8.947497 7.747430 9.089559 8.164032 48 H 2.675816 8.060180 6.518711 8.176673 6.188571 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980353 4.815868 0.000000 39 H 3.153460 4.692153 2.393191 0.000000 40 H 4.969685 6.178758 6.022917 4.948357 0.000000 41 H 4.520738 6.287324 4.733355 2.493876 4.298097 42 H 6.245855 7.042957 4.521943 5.253620 4.319431 43 H 6.830308 5.623522 6.644793 8.319548 9.356152 44 H 7.183525 8.308040 3.708114 4.556716 6.825985 45 H 7.949668 6.654948 7.500378 9.294670 11.201861 46 H 5.632045 5.100470 4.219848 5.944612 9.440915 47 H 9.706850 8.492710 8.836566 10.724849 13.291627 48 H 7.932572 7.349129 6.310275 8.009605 11.864315 41 42 43 44 45 41 H 0.000000 42 H 6.041410 0.000000 43 H 10.463955 7.607172 0.000000 44 H 5.538930 4.166622 9.360782 0.000000 45 H 11.637307 9.365369 2.295173 10.335214 0.000000 46 H 8.426299 7.828696 4.766026 7.323611 4.294959 47 H 13.175704 11.237914 4.714513 11.497779 2.454781 48 H 10.460244 10.015691 6.315939 8.905252 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627137 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8965380153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544221630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3412. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3412. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2382 722. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003659 -0.000002425 2 9 0.000000395 -0.000002282 -0.000000510 3 9 -0.000000378 0.000002051 0.000000489 4 8 -0.000000213 0.000001907 0.000000626 5 7 0.000000063 -0.000001081 0.000003081 6 7 0.000000026 -0.000000012 -0.000001535 7 7 0.000000090 0.000000550 0.000003938 8 7 0.000000344 -0.000000796 0.000005805 9 7 -0.000000364 0.000001940 -0.000000575 10 6 -0.000000099 0.000000100 0.000000151 11 6 0.000000113 -0.000000357 -0.000001741 12 6 0.000000370 -0.000001339 0.000001453 13 6 -0.000000206 0.000000795 0.000000281 14 6 -0.000000227 0.000001058 -0.000003107 15 6 0.000000199 -0.000001359 -0.000001817 16 6 0.000000064 -0.000000524 0.000000180 17 6 -0.000000397 0.000002384 0.000000613 18 6 0.000000136 -0.000001768 -0.000002003 19 6 0.000000088 -0.000000146 0.000000061 20 6 -0.000000543 0.000002899 0.000000717 21 6 0.000000406 -0.000001469 0.000004448 22 6 0.000000560 -0.000003094 -0.000002083 23 6 -0.000000213 0.000001579 0.000000298 24 6 0.000000153 -0.000000782 -0.000001526 25 6 -0.000000069 0.000000466 0.000005686 26 6 0.000000278 -0.000001787 -0.000002073 27 6 -0.000000226 0.000000911 -0.000000780 28 6 0.000000112 -0.000001090 -0.000001682 29 6 -0.000000315 0.000001618 -0.000000603 30 6 -0.000000155 0.000000622 -0.000001088 31 6 -0.000000151 0.000001388 -0.000000839 32 1 0.000000212 -0.000001437 -0.000002182 33 1 0.000000305 -0.000001487 0.000001657 34 1 0.000000431 -0.000002674 0.000001097 35 1 -0.000000371 0.000002134 -0.000002650 36 1 -0.000000361 0.000001839 -0.000003129 37 1 -0.000000335 0.000000682 -0.000004441 38 1 -0.000000278 0.000001844 0.000001895 39 1 -0.000000599 0.000003394 0.000000823 40 1 0.000000189 -0.000001174 -0.000000193 41 1 -0.000000732 0.000004251 0.000000978 42 1 0.000000589 -0.000002861 0.000003788 43 1 0.000000735 -0.000004415 -0.000002334 44 1 -0.000000126 0.000001629 0.000006597 45 1 0.000000476 -0.000003127 -0.000002665 46 1 -0.000000319 0.000001624 -0.000000469 47 1 0.000000290 -0.000001858 -0.000002205 48 1 -0.000000504 0.000002914 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006597 RMS 0.000001828 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 0.000000071 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 Trust test= 0.00D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00272 0.00389 0.00460 0.00516 0.00693 Eigenvalues --- 0.00875 0.01025 0.01256 0.01515 0.01659 Eigenvalues --- 0.01713 0.01889 0.01991 0.02089 0.02101 Eigenvalues --- 0.02151 0.02160 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02248 0.02252 0.02275 Eigenvalues --- 0.02285 0.02289 0.02319 0.02337 0.02470 Eigenvalues --- 0.02520 0.02718 0.03460 0.03786 0.03909 Eigenvalues --- 0.05026 0.05268 0.05390 0.05616 0.05655 Eigenvalues --- 0.05709 0.06033 0.06588 0.06637 0.07066 Eigenvalues --- 0.07713 0.08429 0.08629 0.09315 0.12372 Eigenvalues --- 0.14550 0.15396 0.15485 0.15884 0.15981 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16027 Eigenvalues --- 0.16037 0.16105 0.16209 0.16443 0.16955 Eigenvalues --- 0.18000 0.19729 0.21275 0.21924 0.22144 Eigenvalues --- 0.22820 0.22966 0.23299 0.23946 0.24110 Eigenvalues --- 0.24347 0.24773 0.24866 0.25028 0.25258 Eigenvalues --- 0.25623 0.25908 0.26178 0.26742 0.27315 Eigenvalues --- 0.28603 0.29002 0.29921 0.31230 0.32274 Eigenvalues --- 0.32729 0.33187 0.34139 0.34515 0.34525 Eigenvalues --- 0.34602 0.34674 0.34831 0.35058 0.35083 Eigenvalues --- 0.35490 0.35520 0.35566 0.35636 0.35662 Eigenvalues --- 0.35752 0.35873 0.36059 0.36143 0.36380 Eigenvalues --- 0.36587 0.40504 0.41752 0.42142 0.42602 Eigenvalues --- 0.43090 0.43608 0.44324 0.46070 0.46508 Eigenvalues --- 0.46745 0.46917 0.47591 0.47836 0.48040 Eigenvalues --- 0.48312 0.49141 0.49648 0.50209 0.52403 Eigenvalues --- 0.52629 0.53634 0.55430 0.56463 0.61628 Eigenvalues --- 0.64389 0.65608 1.29443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.18118245D-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= 2.72201628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 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0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.729568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700885 2.596247 2 9 0 -3.549662 -1.000764 1.766267 3 9 0 -6.991795 -0.957072 -1.399275 4 8 0 -0.814825 0.236777 -1.265396 5 7 0 -2.119581 2.019191 0.700767 6 7 0 1.555880 -1.052522 0.249818 7 7 0 -1.849194 2.725825 -0.421484 8 7 0 -3.659174 3.572169 0.623349 9 7 0 8.633515 0.989652 -1.670672 10 6 0 -1.514223 -0.222246 -0.134411 11 6 0 -0.878656 -1.580655 0.289010 12 6 0 -1.367555 0.817611 1.004266 13 6 0 -2.998775 -0.433039 -0.467702 14 6 0 -0.818996 -2.561786 -0.886269 15 6 0 0.489608 -1.408118 0.897896 16 6 0 -3.943025 -0.806602 0.487182 17 6 0 -3.470924 -0.247074 -1.766969 18 6 0 2.659173 -0.984091 1.074751 19 6 0 -5.286091 -0.989000 0.207900 20 6 0 -4.810057 -0.419432 -2.100325 21 6 0 -3.204238 2.529791 1.300477 22 6 0 2.417776 -1.300077 2.383190 23 6 0 -5.695332 -0.787495 -1.100845 24 6 0 3.954255 -0.573949 0.498323 25 6 0 -2.799552 3.644620 -0.422036 26 6 0 5.152425 -0.726663 1.207256 27 6 0 3.990780 -0.017016 -0.785929 28 6 0 6.357911 -0.324138 0.655493 29 6 0 5.190857 0.387010 -1.349285 30 6 0 6.380037 0.235806 -0.627369 31 6 0 7.626276 0.652428 -1.204461 32 1 0 -1.530050 -1.997428 1.061943 33 1 0 -0.313458 1.081793 1.108050 34 1 0 -1.735769 0.429444 1.952765 35 1 0 -0.160514 -2.178904 -1.666712 36 1 0 -1.815203 -2.714694 -1.308032 37 1 0 -0.436354 -3.526940 -0.546329 38 1 0 -1.012990 1.183523 -1.365896 39 1 0 -2.758190 0.034142 -2.532320 40 1 0 -5.982959 -1.275864 0.984921 41 1 0 -5.163941 -0.272635 -3.113417 42 1 0 -3.613654 2.120707 2.212688 43 1 0 3.102707 -1.306882 3.218043 44 1 0 -2.867099 4.390555 -1.200695 45 1 0 5.152886 -1.174230 2.194826 46 1 0 3.064538 0.097275 -1.336286 47 1 0 7.280876 -0.447178 1.210443 48 1 0 5.210552 0.819877 -2.342983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599734 4.266359 6.292707 0.000000 5 N 5.073784 3.507215 6.083321 2.957226 0.000000 6 N 2.560109 5.326242 8.705824 3.094900 4.811215 7 N 5.960538 4.643847 6.400481 2.824441 1.353472 8 N 7.159359 4.714867 5.975901 4.773104 2.188168 9 N 9.347973 12.814216 15.748451 9.486949 11.059509 10 C 3.851019 2.891657 5.669537 1.406765 2.467392 11 C 2.834446 3.106901 6.372569 2.392345 3.829926 12 C 3.663076 2.940872 6.368562 2.407123 1.449637 13 C 5.014882 2.369896 4.133600 2.419630 2.855124 14 C 3.920840 4.114520 6.398573 2.824130 5.019517 15 C 1.745011 4.151591 7.839122 3.014474 4.311980 16 C 5.234326 1.352218 3.588365 3.734408 3.369818 17 C 6.251445 3.613587 3.610516 2.746006 3.612729 18 C 2.534318 6.247248 9.963069 4.362966 5.656506 19 C 6.542713 2.333202 2.343813 4.864704 4.395329 20 C 7.400211 4.108172 2.353828 4.133957 4.586029 21 C 5.943034 3.577862 5.813128 4.189380 1.340465 22 C 1.715535 6.006704 10.147154 5.111145 5.868193 23 C 7.497850 3.587439 1.341132 4.989545 4.889713 24 C 3.981576 7.622246 11.115920 5.148991 6.607333 25 C 7.097813 5.189502 6.301227 4.032839 2.089274 26 C 4.705540 8.724331 12.422930 6.530720 7.789629 27 C 4.968967 8.021205 11.039785 4.836129 6.610061 28 C 6.079533 9.992579 13.521736 7.446649 8.795516 29 C 6.287215 9.382391 12.256674 6.008146 7.765901 30 C 6.759385 10.288709 13.447107 7.223096 8.785665 31 C 8.190409 11.681604 14.707701 8.451548 10.023954 32 H 2.775221 2.359713 6.080346 3.304501 4.075687 33 H 3.334308 3.904268 7.419153 2.568786 2.075252 34 H 3.346360 2.317431 6.386268 3.352882 2.059638 35 H 4.388042 4.965852 6.944840 2.534698 5.202586 36 H 4.787515 3.923929 5.467602 3.116690 5.151465 37 H 3.827482 4.628429 7.092641 3.850436 5.928581 38 H 5.212858 4.584350 6.350541 0.972470 2.488771 39 H 6.458637 4.491694 4.493296 2.328696 3.847219 40 H 6.949110 2.570431 2.608404 5.836233 5.085649 41 H 8.353042 5.191087 2.597650 4.752840 5.391530 42 H 5.823240 3.153882 5.825018 4.845586 2.128019 43 H 2.452409 6.815818 11.105898 6.150704 6.683691 44 H 8.043806 6.191533 6.756454 4.633561 3.130130 45 H 4.439173 8.714820 12.667202 7.041140 8.082012 46 H 4.898318 7.387771 10.111649 3.882517 5.892235 47 H 6.780115 10.858911 14.518256 8.493406 9.731974 48 H 7.108275 9.845914 12.367110 6.148689 8.027055 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980264 2.254773 0.000000 9 N 7.612600 10.698689 12.768796 0.000000 10 C 3.203517 2.980896 4.424093 10.334669 0.000000 11 C 2.491471 4.471299 5.864696 10.046305 1.558366 12 C 3.551488 2.430230 3.603360 10.354048 1.549000 13 C 4.652255 3.361859 4.203356 11.780551 1.536038 14 C 3.034568 5.407047 6.926107 10.128078 2.553836 15 C 1.297454 4.929528 6.487760 8.869615 2.547015 16 C 5.509516 4.205692 4.390073 12.886125 2.574282 17 C 5.475850 3.643964 4.509510 12.167835 2.548439 18 C 1.379295 6.027236 7.802870 6.864822 4.411317 19 C 6.842394 5.099834 4.860423 14.184482 3.864204 20 C 6.815360 4.634422 4.967475 13.524044 3.842684 21 C 6.049428 2.199937 1.323639 12.301714 3.533944 22 C 2.314179 6.502393 7.985308 7.766085 4.791727 23 C 7.380691 5.253354 5.111306 14.449872 4.328415 24 C 2.458250 6.739034 8.670077 5.389329 5.516185 25 C 6.440832 1.321879 1.355371 11.803515 4.085028 26 C 3.736042 7.974656 9.821669 4.831790 6.818996 27 C 2.841440 6.462298 8.566803 4.832302 5.547220 28 C 4.873871 8.821492 10.748220 3.509340 7.912321 29 C 4.224032 7.476174 9.610389 3.509753 6.841433 30 C 5.069688 8.600164 10.652764 2.595175 7.922889 31 C 6.470819 9.731216 11.799457 1.160001 9.244392 32 H 3.327965 4.961001 5.978791 10.940196 2.140744 33 H 2.964167 2.720441 4.198895 9.368998 2.164731 34 H 3.991391 3.305040 3.917085 10.998417 2.197745 35 H 2.808529 5.334660 7.110545 9.347444 2.830015 36 H 4.068649 5.512383 6.830454 11.091862 2.771330 37 H 3.274994 6.411612 7.883658 10.194424 3.500354 38 H 3.769552 1.992448 4.082281 9.653265 1.934936 39 H 5.247126 3.539359 4.825729 11.464134 2.713514 40 H 7.577885 5.922795 5.388332 15.027510 4.725739 41 H 7.554837 5.217740 5.568686 13.929992 4.711418 42 H 6.375447 3.227746 2.152861 12.897788 3.925037 43 H 3.356744 7.350524 8.732732 7.730682 5.807876 44 H 7.161971 2.101102 2.150413 12.002131 4.923939 45 H 4.091005 8.431170 10.131646 5.633759 7.126146 46 H 2.472611 5.647202 7.818143 5.649926 4.744644 47 H 5.836507 9.802515 11.669812 3.492126 8.900168 48 H 4.856452 7.560741 9.749168 3.492492 7.154468 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528180 0.000000 14 C 1.532141 3.910929 3.075419 0.000000 15 C 1.507534 2.900731 3.870976 2.495323 0.000000 16 C 3.166826 3.088444 1.393901 3.837524 4.492076 17 C 3.567260 3.638332 1.394848 3.628532 4.912774 18 C 3.672808 4.411989 5.890264 4.293295 2.217677 19 C 4.447708 4.387820 2.448947 4.860637 5.831848 20 C 4.744815 4.797872 2.438521 4.689582 6.168734 21 C 4.829820 2.528380 3.456448 6.032859 5.414213 22 C 3.915454 4.551348 6.182101 4.770531 2.436309 23 C 5.075546 5.073215 2.792477 5.193535 6.529443 24 C 4.941083 5.523956 7.021232 5.352804 3.585983 25 C 5.612390 3.475187 4.082778 6.531277 6.171787 26 C 6.160067 6.703442 8.326691 6.588505 4.722494 27 C 5.226076 5.710793 7.009153 5.442414 4.126577 28 C 7.353982 7.817165 9.424490 7.674118 5.972499 29 C 6.587466 6.981217 8.277665 6.710299 5.511265 30 C 7.538429 7.938886 9.403987 7.727847 6.302862 31 C 8.919137 9.262547 10.705736 9.041849 7.719960 32 H 1.093361 2.820315 2.635201 2.149331 2.110264 33 H 2.842341 1.091642 3.462461 4.184321 2.624640 34 H 2.746492 1.088993 2.863167 4.224694 3.072733 35 H 2.167598 4.191680 3.541384 1.090545 2.755718 36 H 2.171107 4.245502 2.704247 1.092562 3.447522 37 H 2.163665 4.706018 4.018011 1.092473 2.726278 38 H 3.224507 2.424309 2.713553 3.780875 3.754884 39 H 3.755013 3.880094 2.130443 3.634391 4.939098 40 H 5.160532 5.068033 3.424298 5.641051 6.474503 41 H 5.625930 5.705830 3.422496 5.392490 7.024426 42 H 4.988069 2.864141 3.752890 6.272112 5.569385 43 H 4.950297 5.421949 7.181672 5.813769 3.495943 44 H 6.467495 4.458297 4.880745 7.254560 7.021124 45 H 6.338519 6.921056 8.607439 6.861620 4.845915 46 H 4.583210 5.063646 6.148125 4.728102 3.726666 47 H 8.289256 8.742858 10.415738 8.629930 6.866033 48 H 7.054673 7.380757 8.513492 7.064922 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630669 6.796813 0.000000 19 C 1.383869 2.783054 7.992414 0.000000 20 C 2.756235 1.390723 8.135684 2.424647 0.000000 21 C 3.512659 4.146243 6.839438 4.231988 4.779333 22 C 6.655686 7.280757 1.367527 8.011131 8.550966 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900714 7.769922 1.475711 9.254221 9.142758 25 C 4.684824 4.171915 7.311841 5.296237 4.834801 26 C 9.124260 9.134450 2.510006 10.489526 10.501692 27 C 8.074003 7.529435 2.484057 9.380446 8.907542 28 C 10.313602 10.123254 3.780473 11.671553 11.503353 29 C 9.392823 8.694997 3.763681 10.681042 10.061446 30 C 10.435250 9.928409 4.269682 11.759947 11.305625 31 C 11.783003 11.147797 5.704833 13.092680 12.514545 32 H 2.751521 3.851425 4.310059 3.981728 4.821665 33 H 4.138268 4.472272 3.620155 5.461275 5.724224 34 H 2.923649 4.159912 4.699415 4.202538 5.157458 35 H 4.563974 3.834167 4.110212 5.585837 4.990192 36 H 3.375090 3.006856 5.356555 4.162107 3.855529 37 H 4.556877 4.632073 4.321605 5.525391 5.585766 38 H 3.997449 2.872092 4.913257 5.045402 4.186475 39 H 3.350832 1.082975 6.587533 3.865994 2.145346 40 H 2.151577 3.865440 8.647523 1.082441 3.409973 41 H 3.839279 2.163303 8.902137 3.399889 1.083115 42 H 3.413941 4.632972 7.091053 4.060357 5.146432 43 H 7.572993 8.317822 2.212377 8.918180 9.575199 44 H 5.569290 4.710932 8.037672 6.064262 5.265017 45 H 9.262116 9.535489 2.740314 10.628002 10.875582 46 H 7.297120 6.558683 2.673345 8.561395 7.928429 47 H 11.252921 11.158236 4.654763 12.618530 12.536052 48 H 9.718191 8.765741 4.630847 10.952559 10.099871 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793358 8.844420 0.000000 24 C 7.843512 2.537864 9.783531 0.000000 25 C 2.091330 7.716205 5.337599 8.016065 0.000000 26 C 8.969226 3.031490 11.090756 1.400543 9.219362 27 C 7.912497 3.763496 9.721809 1.400290 7.723251 28 C 9.999781 4.411582 12.189343 2.421708 10.038487 29 C 9.060373 4.946474 10.952182 2.422041 8.678620 30 C 10.041777 5.207870 12.127896 2.794155 9.794234 31 C 11.273830 6.619063 13.399603 4.229328 10.874893 32 H 4.832755 4.221057 4.846769 5.693993 5.970472 33 H 3.238879 3.841735 6.110484 4.618076 3.884573 34 H 2.644492 4.519783 5.146223 5.958068 4.136263 35 H 6.343523 4.880740 5.735018 4.918799 6.513614 36 H 6.019831 5.791750 4.337329 6.413451 6.495753 37 H 6.910561 4.656936 5.955577 5.393412 7.551915 38 H 3.704531 5.656330 5.087189 5.589056 3.184285 39 H 4.595384 7.261749 3.369126 7.389959 4.182172 40 H 4.722697 8.516342 2.161401 9.973850 6.027003 41 H 5.583591 9.420762 2.144272 9.812082 5.308366 42 H 1.080324 6.936064 4.875502 8.214224 3.150689 43 H 7.627233 1.079887 9.814685 2.942652 8.520810 44 H 3.135597 8.553212 5.900938 8.606036 1.080414 45 H 9.184833 2.744475 11.344375 2.162215 9.659738 46 H 7.222686 4.025592 8.807585 2.146609 6.914264 47 H 10.899911 5.074693 13.184833 3.404349 11.001037 48 H 9.327770 5.884770 11.093460 3.405004 8.708098 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454117 1.435173 32 H 6.803781 6.149490 8.073724 7.527958 8.391101 33 H 5.758145 4.829183 6.832907 6.067842 6.966366 34 H 7.024214 6.363421 8.231552 7.673557 8.518268 35 H 6.212570 4.762644 7.163984 5.943219 7.049104 36 H 7.669862 6.423355 8.738992 7.662058 8.736745 37 H 6.492385 5.654775 7.606862 6.901394 7.786399 38 H 6.948544 5.178356 7.790329 6.254792 7.490023 39 H 8.783000 6.971448 9.664047 8.044341 9.336846 40 H 11.151136 10.207648 12.381897 11.535503 12.558992 41 H 11.193827 9.449416 12.122723 10.524691 11.819576 42 H 9.271600 8.449200 10.384326 9.654676 10.559008 43 H 2.929379 4.299328 4.257793 5.300012 5.282799 44 H 9.813100 8.162673 10.524951 8.998950 10.153826 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146008 3.393272 47 H 2.146724 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280788 3.311166 0.000000 34 H 9.882595 2.593375 1.778221 0.000000 35 H 8.298447 3.058451 4.284255 4.731334 0.000000 36 H 10.024458 2.492501 4.744049 4.530420 1.775871 37 H 9.105287 2.474290 4.898212 4.856637 1.774414 38 H 8.657080 4.034873 2.572956 3.479160 3.481827 39 H 10.487260 4.307474 4.508501 4.617098 3.520621 40 H 13.918440 4.511650 6.141412 4.677972 6.461231 41 H 12.964934 5.797733 6.571334 6.157230 5.546269 42 H 11.839290 4.756539 3.631922 2.540548 6.742446 43 H 6.622697 5.156360 4.672047 5.294016 5.938844 44 H 11.139324 6.907501 4.774861 5.187931 7.120434 45 H 4.583611 6.828082 6.012624 7.077000 6.644778 46 H 4.597285 5.590126 4.284263 5.828476 3.961203 47 H 2.675855 8.947499 7.747396 9.089520 8.164017 48 H 2.675816 8.060177 6.518660 8.176629 6.188569 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980325 4.815875 0.000000 39 H 3.153443 4.692162 2.393187 0.000000 40 H 4.969714 6.178746 6.022916 4.948357 0.000000 41 H 4.520743 6.287330 4.733352 2.493877 4.298097 42 H 6.245878 7.042963 4.521950 5.253634 4.319457 43 H 6.830309 5.623531 6.644815 8.319563 9.356127 44 H 7.183493 8.308035 3.708109 4.556690 6.825965 45 H 7.949673 6.654981 7.500384 9.294686 11.201841 46 H 5.632036 5.100510 4.219839 5.944631 9.440906 47 H 9.706852 8.492750 8.836567 10.724867 13.291609 48 H 7.932563 7.349172 6.310263 8.009624 11.864307 41 42 43 44 45 41 H 0.000000 42 H 6.041429 0.000000 43 H 10.463963 7.607142 0.000000 44 H 5.538892 4.166622 9.360803 0.000000 45 H 11.637321 9.365317 2.295170 10.335210 0.000000 46 H 8.426321 7.828648 4.766028 7.323589 4.294959 47 H 13.175723 11.237852 4.714514 11.497767 2.454782 48 H 10.460270 10.015634 6.315943 8.905224 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833805 0.0627139 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976186584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555028016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000003362 -0.000002176 2 9 0.000000403 -0.000002308 -0.000000114 3 9 -0.000000276 0.000001997 0.000000466 4 8 -0.000000421 0.000001212 0.000000642 5 7 0.000000397 -0.000000875 0.000003614 6 7 -0.000000065 -0.000000800 -0.000001789 7 7 -0.000000265 0.000000599 0.000004377 8 7 0.000000268 -0.000000751 0.000005587 9 7 -0.000000345 0.000001983 -0.000000581 10 6 0.000000115 0.000000288 0.000000084 11 6 -0.000000114 -0.000000384 -0.000001893 12 6 0.000000357 -0.000001326 0.000001695 13 6 0.000000034 0.000000551 0.000000325 14 6 -0.000000265 0.000001319 -0.000003041 15 6 0.000000164 -0.000001072 -0.000001977 16 6 0.000000066 -0.000000549 -0.000000453 17 6 -0.000000432 0.000002368 0.000000543 18 6 0.000000338 -0.000001257 -0.000001527 19 6 -0.000000049 -0.000000151 0.000000005 20 6 -0.000000417 0.000002880 0.000000639 21 6 0.000000344 -0.000001693 0.000003991 22 6 0.000000478 -0.000003549 -0.000002271 23 6 -0.000000366 0.000001624 0.000000586 24 6 0.000000043 -0.000000831 -0.000001650 25 6 0.000000036 0.000000931 0.000005592 26 6 0.000000323 -0.000001807 -0.000001982 27 6 -0.000000091 0.000000898 -0.000000967 28 6 0.000000238 -0.000001039 -0.000002012 29 6 -0.000000237 0.000001606 -0.000000541 30 6 -0.000000113 0.000000617 -0.000000990 31 6 -0.000000444 0.000001246 -0.000000715 32 1 0.000000213 -0.000001386 -0.000002173 33 1 0.000000267 -0.000001473 0.000001679 34 1 0.000000490 -0.000002484 0.000001059 35 1 -0.000000416 0.000002183 -0.000002812 36 1 -0.000000367 0.000001767 -0.000003097 37 1 -0.000000214 0.000000681 -0.000004476 38 1 -0.000000352 0.000001753 0.000001939 39 1 -0.000000536 0.000003424 0.000000782 40 1 0.000000221 -0.000001157 -0.000000165 41 1 -0.000000713 0.000004250 0.000000928 42 1 0.000000597 -0.000002927 0.000003760 43 1 0.000000710 -0.000004386 -0.000002356 44 1 -0.000000163 0.000001648 0.000006683 45 1 0.000000498 -0.000003071 -0.000002616 46 1 -0.000000279 0.000001691 -0.000000469 47 1 0.000000250 -0.000001834 -0.000002128 48 1 -0.000000540 0.000002957 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006683 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000696 RMS 0.000000107 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 1.82D-12 DEPred=-3.73D-11 R=-4.88D-02 Trust test=-4.88D-02 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00272 0.00389 0.00460 0.00516 0.00693 Eigenvalues --- 0.00875 0.01025 0.01256 0.01515 0.01659 Eigenvalues --- 0.01713 0.01889 0.01991 0.02089 0.02101 Eigenvalues --- 0.02151 0.02160 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02248 0.02252 0.02275 Eigenvalues --- 0.02285 0.02289 0.02319 0.02337 0.02470 Eigenvalues --- 0.02520 0.02718 0.03460 0.03786 0.03909 Eigenvalues --- 0.05026 0.05268 0.05390 0.05616 0.05655 Eigenvalues --- 0.05709 0.06033 0.06588 0.06637 0.07066 Eigenvalues --- 0.07713 0.08429 0.08629 0.09315 0.12372 Eigenvalues --- 0.14550 0.15396 0.15485 0.15884 0.15981 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16027 Eigenvalues --- 0.16037 0.16105 0.16209 0.16443 0.16955 Eigenvalues --- 0.18000 0.19729 0.21275 0.21924 0.22144 Eigenvalues --- 0.22820 0.22966 0.23299 0.23946 0.24110 Eigenvalues --- 0.24347 0.24773 0.24866 0.25028 0.25258 Eigenvalues --- 0.25623 0.25908 0.26178 0.26742 0.27315 Eigenvalues --- 0.28603 0.29002 0.29921 0.31230 0.32274 Eigenvalues --- 0.32729 0.33187 0.34139 0.34515 0.34525 Eigenvalues --- 0.34602 0.34674 0.34831 0.35058 0.35083 Eigenvalues --- 0.35490 0.35520 0.35566 0.35636 0.35662 Eigenvalues --- 0.35752 0.35873 0.36059 0.36143 0.36380 Eigenvalues --- 0.36587 0.40504 0.41752 0.42142 0.42602 Eigenvalues --- 0.43090 0.43608 0.44324 0.46070 0.46508 Eigenvalues --- 0.46745 0.46917 0.47591 0.47836 0.48040 Eigenvalues --- 0.48312 0.49141 0.49648 0.50209 0.52403 Eigenvalues --- 0.52629 0.53634 0.55430 0.56463 0.61628 Eigenvalues --- 0.64389 0.65608 1.29443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.52426283D-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= 2.72201645D-03 Quartic linear search produced a step of -0.59285. Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 -0.00000 0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 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-0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 0.00000 1.87490 A3 2.09753 0.00000 -0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 -0.00000 0.00000 0.00000 2.26768 A6 1.95220 0.00000 -0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 -0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92498 A13 1.91081 0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96075 0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 0.00000 -0.00000 0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 0.00000 -0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00492 0.00000 0.00000 -0.00000 0.00000 -0.00492 D121 0.00319 0.00000 -0.00000 0.00000 -0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.253459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763384 -1.700863 2.596255 2 9 0 -3.549675 -1.000756 1.766267 3 9 0 -6.991786 -0.957086 -1.399301 4 8 0 -0.814823 0.236785 -1.265383 5 7 0 -2.119589 2.019195 0.700780 6 7 0 1.555882 -1.052526 0.249818 7 7 0 -1.849192 2.725838 -0.421463 8 7 0 -3.659189 3.572167 0.623354 9 7 0 8.633517 0.989640 -1.670685 10 6 0 -1.514225 -0.222241 -0.134401 11 6 0 -0.878656 -1.580650 0.289018 12 6 0 -1.367564 0.817615 1.004278 13 6 0 -2.998774 -0.433037 -0.467701 14 6 0 -0.818997 -2.561778 -0.886262 15 6 0 0.489609 -1.408111 0.897901 16 6 0 -3.943030 -0.806600 0.487177 17 6 0 -3.470914 -0.247081 -1.766973 18 6 0 2.659176 -0.984090 1.074750 19 6 0 -5.286093 -0.989002 0.207887 20 6 0 -4.810044 -0.419444 -2.100337 21 6 0 -3.204257 2.529785 1.300479 22 6 0 2.417780 -1.300065 2.383192 23 6 0 -5.695325 -0.787504 -1.100862 24 6 0 3.954258 -0.573954 0.498318 25 6 0 -2.799553 3.644629 -0.422019 26 6 0 5.152429 -0.726669 1.207250 27 6 0 3.990782 -0.017022 -0.785935 28 6 0 6.357915 -0.324147 0.655484 29 6 0 5.190858 0.387002 -1.349293 30 6 0 6.380040 0.235796 -0.627378 31 6 0 7.626278 0.652416 -1.204473 32 1 0 -1.530048 -1.997424 1.061952 33 1 0 -0.313468 1.081798 1.108067 34 1 0 -1.735780 0.429446 1.952775 35 1 0 -0.160532 -2.178886 -1.666715 36 1 0 -1.815207 -2.714703 -1.308011 37 1 0 -0.436334 -3.526926 -0.546328 38 1 0 -1.012989 1.183531 -1.365883 39 1 0 -2.758175 0.034134 -2.532320 40 1 0 -5.982966 -1.275864 0.984905 41 1 0 -5.163921 -0.272652 -3.113433 42 1 0 -3.613683 2.120693 2.212682 43 1 0 3.102711 -1.306863 3.218044 44 1 0 -2.867094 4.390571 -1.200674 45 1 0 5.152891 -1.174234 2.194820 46 1 0 3.064539 0.097271 -1.336290 47 1 0 7.280880 -0.447188 1.210433 48 1 0 5.210553 0.819869 -2.342991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599724 4.266360 6.292705 0.000000 5 N 5.073775 3.507209 6.083329 2.957228 0.000000 6 N 2.560109 5.326257 8.705821 3.094899 4.811229 7 N 5.960525 4.643846 6.400498 2.824448 1.353472 8 N 7.159353 4.714856 5.975908 4.773103 2.188169 9 N 9.347972 12.814230 15.748444 9.486948 11.059526 10 C 3.851014 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106909 6.372567 2.392343 3.829928 12 C 3.663067 2.940870 6.368566 2.407124 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855129 14 C 3.920846 4.114523 6.398560 2.824129 5.019518 15 C 1.745011 4.151604 7.839122 3.014469 4.311983 16 C 5.234333 1.352219 3.588365 3.734407 3.369819 17 C 6.251442 3.613587 3.610516 2.746004 3.612740 18 C 2.534319 6.247264 9.963069 4.362961 5.656516 19 C 6.542722 2.333202 2.343813 4.864702 4.395332 20 C 7.400210 4.108172 2.353828 4.133954 4.586040 21 C 5.943029 3.577848 5.813128 4.189379 1.340465 22 C 1.715535 6.006721 10.147158 5.111137 5.868195 23 C 7.497854 3.587439 1.341132 4.989543 4.889720 24 C 3.981576 7.622262 11.115918 5.148988 6.607347 25 C 7.097802 5.189498 6.301245 4.032843 2.089274 26 C 4.705541 8.724348 12.422929 6.530716 7.789643 27 C 4.968967 8.021220 11.039780 4.836128 6.610079 28 C 6.079533 9.992596 13.521733 7.446646 8.795532 29 C 6.287214 9.382405 12.256668 6.008146 7.765919 30 C 6.759385 10.288724 13.447102 7.223095 8.785682 31 C 8.190408 11.681619 14.707694 8.451547 10.023972 32 H 2.775223 2.359725 6.080349 3.304500 4.075688 33 H 3.334294 3.904267 7.419156 2.568787 2.075252 34 H 3.346356 2.317430 6.386274 3.352882 2.059637 35 H 4.388057 4.965848 6.944806 2.534685 5.202578 36 H 4.787515 3.923924 5.467588 3.116707 5.151473 37 H 3.827487 4.628447 7.092643 3.850430 5.928582 38 H 5.212846 4.584348 6.350541 0.972470 2.488773 39 H 6.458628 4.491695 4.493296 2.328694 3.847232 40 H 6.949122 2.570430 2.608405 5.836232 5.085648 41 H 8.353039 5.191087 2.597650 4.752838 5.391543 42 H 5.823240 3.153859 5.825009 4.845581 2.128019 43 H 2.452409 6.815835 11.105903 6.150694 6.683689 44 H 8.043793 6.191532 6.756476 4.633567 3.130130 45 H 4.439174 8.714839 12.667203 7.041135 8.082024 46 H 4.898318 7.387784 10.111642 3.882518 5.892252 47 H 6.780115 10.858928 14.518254 8.493402 9.731989 48 H 7.108274 9.845927 12.367101 6.148690 8.027073 6 7 8 9 10 6 N 0.000000 7 N 5.130417 0.000000 8 N 6.980278 2.254773 0.000000 9 N 7.612601 10.698697 12.768816 0.000000 10 C 3.203522 2.980902 4.424092 10.334674 0.000000 11 C 2.491471 4.471304 5.864696 10.046306 1.558366 12 C 3.551503 2.430230 3.603360 10.354063 1.549000 13 C 4.652257 3.361870 4.203357 11.780551 1.536038 14 C 3.034562 5.407053 6.926104 10.128075 2.553835 15 C 1.297454 4.929528 6.487763 8.869615 2.547015 16 C 5.509523 4.205698 4.390069 12.886131 2.574282 17 C 5.475844 3.643985 4.509519 12.167827 2.548439 18 C 1.379295 6.027238 7.802882 6.864821 4.411319 19 C 6.842398 5.099844 4.860421 14.184484 3.864204 20 C 6.815353 4.634443 4.967486 13.524033 3.842684 21 C 6.049444 2.199937 1.323639 12.301738 3.533941 22 C 2.314179 6.502386 7.985312 7.766084 4.791726 23 C 7.380690 5.253370 5.111311 14.449867 4.328414 24 C 2.458250 6.739040 8.670094 5.389328 5.516189 25 C 6.440842 1.321879 1.355371 11.803526 4.085031 26 C 3.736042 7.974660 9.821687 4.831790 6.818999 27 C 2.841442 6.462308 8.566821 4.832302 5.547225 28 C 4.873871 8.821498 10.748240 3.509340 7.912325 29 C 4.224033 7.476184 9.610408 3.509752 6.841438 30 C 5.069689 8.600172 10.652784 2.595174 7.922893 31 C 6.470820 9.731224 11.799477 1.160001 9.244397 32 H 3.327965 4.961005 5.978791 10.940197 2.140744 33 H 2.964186 2.720437 4.198896 9.369017 2.164732 34 H 3.991408 3.305040 3.917086 10.998436 2.197746 35 H 2.808534 5.334655 7.110529 9.347453 2.830005 36 H 4.068649 5.512405 6.830459 11.091867 2.771338 37 H 3.274970 6.411616 7.883658 10.194398 3.500354 38 H 3.769554 1.992455 4.082281 9.653267 1.934936 39 H 5.247115 3.539384 4.825741 11.464120 2.713514 40 H 7.577892 5.922801 5.388326 15.027516 4.725739 41 H 7.554827 5.217765 5.568701 13.929974 4.711417 42 H 6.375465 3.227746 2.152861 12.897818 3.925030 43 H 3.356744 7.350512 8.732734 7.730680 5.807873 44 H 7.161980 2.101102 2.150413 12.002137 4.923944 45 H 4.091005 8.431172 10.131662 5.633759 7.126148 46 H 2.472614 5.647214 7.818160 5.649925 4.744650 47 H 5.836507 9.802519 11.669832 3.492126 8.900171 48 H 4.856454 7.560753 9.749188 3.492492 7.154474 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075412 0.000000 15 C 1.507534 2.900735 3.870976 2.495323 0.000000 16 C 3.166829 3.088445 1.393901 3.837521 4.492082 17 C 3.567255 3.638337 1.394849 3.628518 4.912768 18 C 3.672808 4.412000 5.890265 4.293293 2.217677 19 C 4.447710 4.387822 2.448947 4.860631 5.831853 20 C 4.744811 4.797877 2.438521 4.689566 6.168729 21 C 4.829819 2.528380 3.456444 6.032854 5.414217 22 C 3.915454 4.551351 6.182102 4.770532 2.436309 23 C 5.075544 5.073218 2.792477 5.193523 6.529443 24 C 4.941084 5.523970 7.021233 5.352800 3.585983 25 C 5.612394 3.475188 4.082786 6.531280 6.171788 26 C 6.160067 6.703456 8.326692 6.588501 4.722494 27 C 5.226077 5.710810 7.009154 5.442410 4.126577 28 C 7.353982 7.817179 9.424491 7.674115 5.972500 29 C 6.587468 6.981234 8.277666 6.710295 5.511266 30 C 7.538430 7.938903 9.403988 7.727844 6.302862 31 C 8.919138 9.262562 10.705736 9.041846 7.719961 32 H 1.093361 2.820314 2.635204 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184323 2.624643 34 H 2.746494 1.088993 2.863170 4.224695 3.072740 35 H 2.167598 4.191676 3.541361 1.090545 2.755727 36 H 2.171107 4.245508 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018013 1.092473 2.726270 38 H 3.224505 2.424310 2.713552 3.780874 3.754880 39 H 3.755006 3.880099 2.130443 3.634375 4.939088 40 H 5.160535 5.068034 3.424298 5.641047 6.474510 41 H 5.625924 5.705835 3.422496 5.392471 7.024419 42 H 4.988064 2.864141 3.752880 6.272102 5.569391 43 H 4.950297 5.421948 7.181672 5.813771 3.495943 44 H 6.467499 4.458298 4.880757 7.254565 7.021124 45 H 6.338518 6.921068 8.607441 6.861617 4.845915 46 H 4.583212 5.063664 6.148125 4.728099 3.726667 47 H 8.289256 8.742871 10.415739 8.629926 6.866033 48 H 7.054675 7.380775 8.513492 7.064919 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796807 0.000000 19 C 1.383869 2.783054 7.992420 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512650 4.146246 6.839454 4.231981 4.779336 22 C 6.655695 7.280752 1.367527 8.011140 8.550963 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900722 7.769915 1.475711 9.254226 9.142750 25 C 4.684828 4.171934 7.311846 5.296244 4.834823 26 C 9.124268 9.134444 2.510006 10.489532 10.501685 27 C 8.074009 7.529427 2.484058 9.380450 8.907533 28 C 10.313610 10.123246 3.780473 11.671559 11.503345 29 C 9.392828 8.694989 3.763681 10.681044 10.061435 30 C 10.435257 9.928401 4.269682 11.759951 11.305615 31 C 11.783009 11.147788 5.704832 13.092683 12.514535 32 H 2.751529 3.851426 4.310059 3.981735 4.821666 33 H 4.138269 4.472275 3.620168 5.461277 5.724228 34 H 2.923652 4.159917 4.699431 4.202542 5.157464 35 H 4.563957 3.834130 4.110223 5.585815 4.990153 36 H 3.375083 3.006854 5.356555 4.162095 3.855521 37 H 4.556888 4.632066 4.321585 5.525401 5.585762 38 H 3.997447 2.872093 4.913254 5.045400 4.186476 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647533 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413924 4.632967 7.091073 4.060340 5.146427 43 H 7.573002 8.317817 2.212377 8.918190 9.575196 44 H 5.569296 4.710956 8.037674 6.064273 5.265044 45 H 9.262125 9.535483 2.740314 10.628010 10.875576 46 H 7.297125 6.558675 2.673346 8.561397 7.928419 47 H 11.252929 11.158229 4.654763 12.618536 12.536045 48 H 9.718196 8.765732 4.630848 10.952560 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888201 0.000000 23 C 4.793357 8.844423 0.000000 24 C 7.843533 2.537864 9.783529 0.000000 25 C 2.091330 7.716202 5.337615 8.016073 0.000000 26 C 8.969247 3.031490 11.090756 1.400543 9.219370 27 C 7.912518 3.763495 9.721805 1.400290 7.723262 28 C 9.999804 4.411582 12.189342 2.421708 10.038497 29 C 9.060396 4.946474 10.952177 2.422041 8.678632 30 C 10.041801 5.207869 12.127892 2.794155 9.794245 31 C 11.273855 6.619062 13.399598 4.229327 10.874904 32 H 4.832752 4.221057 4.846773 5.693994 5.970475 33 H 3.238881 3.841735 6.110487 4.618094 3.884570 34 H 2.644493 4.519792 5.146229 5.958086 4.136263 35 H 6.343507 4.880755 5.734986 4.918808 6.513603 36 H 6.019829 5.791749 4.337317 6.413451 6.495770 37 H 6.910561 4.656926 5.955580 5.393387 7.551918 38 H 3.704530 5.656322 5.087189 5.589055 3.184289 39 H 4.595390 7.261739 3.369126 7.389946 4.182195 40 H 4.722687 8.516356 2.161401 9.973859 6.027006 41 H 5.583597 9.420755 2.144272 9.812070 5.308393 42 H 1.080324 6.936079 4.875492 8.214250 3.150689 43 H 7.627239 1.079887 9.814689 2.942652 8.520802 44 H 3.135597 8.553205 5.900959 8.606040 1.080414 45 H 9.184853 2.744476 11.344376 2.162215 9.659744 46 H 7.222706 4.025592 8.807581 2.146609 6.914276 47 H 10.899934 5.074693 13.184832 3.404348 11.001045 48 H 9.327793 5.884769 11.093454 3.405004 8.708111 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073724 7.527959 8.391102 33 H 5.758161 4.829204 6.832925 6.067863 6.966386 34 H 7.024232 6.363441 8.231571 7.673576 8.518287 35 H 6.212582 4.762651 7.163995 5.943225 7.049113 36 H 7.669861 6.423360 8.738992 7.662064 8.736748 37 H 6.492361 5.654749 7.606836 6.901368 7.786372 38 H 6.948543 5.178358 7.790330 6.254795 7.490024 39 H 8.782987 6.971435 9.664034 8.044328 9.336833 40 H 11.151147 10.207654 12.381907 11.535508 12.559000 41 H 11.193815 9.449401 12.122709 10.524675 11.819560 42 H 9.271628 8.449226 10.384357 9.654703 10.559037 43 H 2.929379 4.299326 4.257792 5.300010 5.282798 44 H 9.813103 8.162681 10.524955 8.998959 10.153832 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280808 3.311163 0.000000 34 H 9.882614 2.593374 1.778220 0.000000 35 H 8.298455 3.058451 4.284258 4.731333 0.000000 36 H 10.024463 2.492495 4.744057 4.530420 1.775871 37 H 9.105261 2.474299 4.898210 4.856640 1.774414 38 H 8.657082 4.034873 2.572956 3.479161 3.481814 39 H 10.487246 4.307472 4.508504 4.617104 3.520579 40 H 13.918447 4.511658 6.141413 4.677974 6.461212 41 H 12.964917 5.797733 6.571339 6.157236 5.546225 42 H 11.839320 4.756532 3.631927 2.540549 6.742429 43 H 6.622695 5.156361 4.672043 5.294022 5.938860 44 H 11.139330 6.907506 4.774858 5.187931 7.120424 45 H 4.583611 6.828082 6.012636 7.077016 6.644791 46 H 4.597285 5.590129 4.284286 5.828495 3.961207 47 H 2.675855 8.947498 7.747412 9.089538 8.164029 48 H 2.675816 8.060178 6.518682 8.176648 6.188574 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980342 4.815870 0.000000 39 H 3.153447 4.692149 2.393191 0.000000 40 H 4.969701 6.178760 6.022914 4.948357 0.000000 41 H 4.520734 6.287321 4.733354 2.493877 4.298097 42 H 6.245866 7.042960 4.521947 5.253633 4.319437 43 H 6.830308 5.623524 6.644805 8.319552 9.356142 44 H 7.183516 8.308040 3.708114 4.556719 6.825972 45 H 7.949670 6.654959 7.500382 9.294674 11.201854 46 H 5.632044 5.100486 4.219842 5.944617 9.440910 47 H 9.706852 8.492725 8.836566 10.724854 13.291620 48 H 7.932571 7.349147 6.310267 8.009610 11.864310 41 42 43 44 45 41 H 0.000000 42 H 6.041427 0.000000 43 H 10.463957 7.607157 0.000000 44 H 5.538927 4.166622 9.360790 0.000000 45 H 11.637310 9.365344 2.295172 10.335211 0.000000 46 H 8.426306 7.828671 4.766027 7.323598 4.294959 47 H 13.175710 11.237882 4.714514 11.497770 2.454781 48 H 10.460253 10.015659 6.315940 8.905234 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627138 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970133975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548975435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3447 3026. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000003600 -0.000002370 2 9 0.000000390 -0.000002254 -0.000000402 3 9 -0.000000351 0.000002053 0.000000491 4 8 -0.000000256 0.000001711 0.000000614 5 7 0.000000195 -0.000000996 0.000003207 6 7 0.000000075 -0.000000238 -0.000001654 7 7 -0.000000070 0.000000523 0.000004059 8 7 0.000000333 -0.000000683 0.000005745 9 7 -0.000000265 0.000002022 -0.000000613 10 6 -0.000000030 0.000000161 0.000000146 11 6 0.000000030 -0.000000340 -0.000001789 12 6 0.000000319 -0.000001332 0.000001514 13 6 -0.000000111 0.000000682 0.000000266 14 6 -0.000000252 0.000001127 -0.000003087 15 6 0.000000120 -0.000001279 -0.000001805 16 6 0.000000081 -0.000000602 0.000000040 17 6 -0.000000435 0.000002419 0.000000571 18 6 0.000000228 -0.000001583 -0.000001813 19 6 0.000000009 -0.000000122 0.000000036 20 6 -0.000000501 0.000002886 0.000000694 21 6 0.000000430 -0.000001574 0.000004320 22 6 0.000000533 -0.000003250 -0.000002185 23 6 -0.000000256 0.000001588 0.000000372 24 6 0.000000084 -0.000000809 -0.000001573 25 6 -0.000000037 0.000000572 0.000005663 26 6 0.000000288 -0.000001791 -0.000002050 27 6 -0.000000178 0.000000882 -0.000000836 28 6 0.000000169 -0.000001003 -0.000001916 29 6 -0.000000161 0.000001615 -0.000000512 30 6 -0.000000003 0.000000671 -0.000001107 31 6 -0.000000566 0.000001211 -0.000000656 32 1 0.000000234 -0.000001419 -0.000002163 33 1 0.000000294 -0.000001495 0.000001653 34 1 0.000000452 -0.000002617 0.000001089 35 1 -0.000000370 0.000002147 -0.000002700 36 1 -0.000000361 0.000001827 -0.000003122 37 1 -0.000000307 0.000000674 -0.000004445 38 1 -0.000000290 0.000001801 0.000001929 39 1 -0.000000578 0.000003385 0.000000810 40 1 0.000000199 -0.000001155 -0.000000180 41 1 -0.000000723 0.000004242 0.000000968 42 1 0.000000588 -0.000002872 0.000003803 43 1 0.000000722 -0.000004414 -0.000002350 44 1 -0.000000140 0.000001634 0.000006622 45 1 0.000000477 -0.000003120 -0.000002640 46 1 -0.000000315 0.000001639 -0.000000474 47 1 0.000000253 -0.000001849 -0.000002176 48 1 -0.000000531 0.000002925 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001827 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 0.000000065 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -5.78D-11 DEPred=-1.25D-11 R= 4.61D+00 Trust test= 4.61D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00272 0.00389 0.00460 0.00516 0.00693 Eigenvalues --- 0.00875 0.01025 0.01256 0.01515 0.01659 Eigenvalues --- 0.01713 0.01889 0.01991 0.02089 0.02101 Eigenvalues --- 0.02151 0.02160 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02248 0.02252 0.02275 Eigenvalues --- 0.02285 0.02289 0.02319 0.02337 0.02470 Eigenvalues --- 0.02520 0.02718 0.03460 0.03786 0.03909 Eigenvalues --- 0.05026 0.05268 0.05390 0.05616 0.05655 Eigenvalues --- 0.05709 0.06033 0.06588 0.06637 0.07066 Eigenvalues --- 0.07713 0.08429 0.08629 0.09315 0.12372 Eigenvalues --- 0.14550 0.15396 0.15485 0.15884 0.15981 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16027 Eigenvalues --- 0.16037 0.16105 0.16209 0.16443 0.16955 Eigenvalues --- 0.18000 0.19729 0.21275 0.21924 0.22144 Eigenvalues --- 0.22820 0.22966 0.23299 0.23946 0.24110 Eigenvalues --- 0.24347 0.24773 0.24866 0.25028 0.25258 Eigenvalues --- 0.25623 0.25908 0.26178 0.26742 0.27315 Eigenvalues --- 0.28603 0.29002 0.29921 0.31230 0.32274 Eigenvalues --- 0.32729 0.33187 0.34139 0.34515 0.34525 Eigenvalues --- 0.34602 0.34674 0.34831 0.35058 0.35083 Eigenvalues --- 0.35490 0.35520 0.35566 0.35636 0.35662 Eigenvalues --- 0.35752 0.35873 0.36059 0.36143 0.36380 Eigenvalues --- 0.36587 0.40504 0.41752 0.42142 0.42602 Eigenvalues --- 0.43090 0.43608 0.44324 0.46070 0.46508 Eigenvalues --- 0.46745 0.46917 0.47591 0.47836 0.48040 Eigenvalues --- 0.48312 0.49141 0.49648 0.50209 0.52403 Eigenvalues --- 0.52629 0.53634 0.55430 0.56463 0.61628 Eigenvalues --- 0.64389 0.65608 1.29443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.07158133D-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= 2.72201636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26768 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 -0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18404 0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 -0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 -0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 -0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35557 -0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00001 0.00001 -1.02788 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0.00000 0.00000 0.02399 D103 0.00931 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 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 0.000029 0.000004 NO Predicted change in Energy=-2.862211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700916 2.596242 2 9 0 -3.549663 -1.000744 1.766274 3 9 0 -6.991801 -0.957055 -1.399263 4 8 0 -0.814825 0.236758 -1.265405 5 7 0 -2.119561 2.019189 0.700758 6 7 0 1.555875 -1.052534 0.249817 7 7 0 -1.849173 2.725819 -0.421494 8 7 0 -3.659141 3.572181 0.623346 9 7 0 8.633495 0.989707 -1.670657 10 6 0 -1.514222 -0.222256 -0.134415 11 6 0 -0.878661 -1.580667 0.289008 12 6 0 -1.367543 0.817604 1.004257 13 6 0 -2.998776 -0.433041 -0.467701 14 6 0 -0.819005 -2.561800 -0.886270 15 6 0 0.489604 -1.408135 0.897893 16 6 0 -3.943027 -0.806590 0.487187 17 6 0 -3.470926 -0.247086 -1.766969 18 6 0 2.659169 -0.984106 1.074750 19 6 0 -5.286094 -0.988981 0.207910 20 6 0 -4.810061 -0.419437 -2.100321 21 6 0 -3.204211 2.529799 1.300472 22 6 0 2.417774 -1.300104 2.383185 23 6 0 -5.695336 -0.787485 -1.100836 24 6 0 3.954248 -0.573953 0.498323 25 6 0 -2.799522 3.644623 -0.422043 26 6 0 5.152419 -0.726658 1.207258 27 6 0 3.990770 -0.017015 -0.785926 28 6 0 6.357901 -0.324120 0.655498 29 6 0 5.190844 0.387025 -1.349279 30 6 0 6.380024 0.235830 -0.627361 31 6 0 7.626259 0.652468 -1.204449 32 1 0 -1.530056 -1.997436 1.061941 33 1 0 -0.313444 1.081779 1.108037 34 1 0 -1.735756 0.429442 1.952759 35 1 0 -0.160519 -2.178924 -1.666713 36 1 0 -1.815212 -2.714702 -1.308035 37 1 0 -0.436370 -3.526956 -0.546327 38 1 0 -1.012986 1.183505 -1.365909 39 1 0 -2.758191 0.034119 -2.532324 40 1 0 -5.982963 -1.275832 0.984935 41 1 0 -5.163945 -0.272647 -3.113414 42 1 0 -3.613627 2.120720 2.212685 43 1 0 3.102706 -1.306915 3.218037 44 1 0 -2.867066 4.390559 -1.200702 45 1 0 5.152882 -1.174228 2.194826 46 1 0 3.064527 0.097270 -1.336284 47 1 0 7.280866 -0.447152 1.210449 48 1 0 5.210536 0.819897 -2.342975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447631 0.000000 3 F 8.755582 4.676628 0.000000 4 O 4.599742 4.266360 6.292705 0.000000 5 N 5.073794 3.507209 6.083325 2.957227 0.000000 6 N 2.560109 5.326240 8.705822 3.094897 4.811201 7 N 5.960549 4.643843 6.400486 2.824444 1.353472 8 N 7.159368 4.714861 5.975914 4.773107 2.188169 9 N 9.347972 12.814200 15.748442 9.486934 11.059460 10 C 3.851025 2.891658 5.669537 1.406765 2.467393 11 C 2.834446 3.106907 6.372569 2.392344 3.829926 12 C 3.663085 2.940869 6.368564 2.407124 1.449637 13 C 5.014885 2.369896 4.133600 2.419629 2.855127 14 C 3.920835 4.114532 6.398577 2.824126 5.019518 15 C 1.745011 4.151594 7.839121 3.014476 4.311978 16 C 5.234328 1.352218 3.588365 3.734407 3.369817 17 C 6.251446 3.613587 3.610516 2.746005 3.612737 18 C 2.534319 6.247245 9.963067 4.362966 5.656493 19 C 6.542715 2.333202 2.343813 4.864703 4.395329 20 C 7.400211 4.108172 2.353828 4.133955 4.586037 21 C 5.943042 3.577855 5.813136 4.189382 1.340465 22 C 1.715536 6.006704 10.147152 5.111150 5.868192 23 C 7.497850 3.587439 1.341132 4.989543 4.889717 24 C 3.981576 7.622239 11.115917 5.148986 6.607308 25 C 7.097823 5.189497 6.301238 4.032843 2.089274 26 C 4.705541 8.724325 12.422927 6.530715 7.789603 27 C 4.968967 8.021195 11.039779 4.836119 6.610030 28 C 6.079533 9.992571 13.521731 7.446641 8.795482 29 C 6.287215 9.382379 12.256667 6.008134 7.765863 30 C 6.759385 10.288697 13.447101 7.223085 8.785626 31 C 8.190408 11.681590 14.707693 8.451535 10.023909 32 H 2.775221 2.359722 6.080343 3.304500 4.075690 33 H 3.334320 3.904266 7.419154 2.568787 2.075252 34 H 3.346367 2.317427 6.386270 3.352882 2.059637 35 H 4.388036 4.965863 6.944848 2.534696 5.202587 36 H 4.787512 3.923945 5.467607 3.116683 5.151466 37 H 3.827475 4.628441 7.092642 3.850434 5.928581 38 H 5.212868 4.584348 6.350539 0.972470 2.488773 39 H 6.458637 4.491694 4.493297 2.328694 3.847229 40 H 6.949111 2.570431 2.608404 5.836232 5.085646 41 H 8.353041 5.191087 2.597650 4.752838 5.391539 42 H 5.823247 3.153872 5.825025 4.845587 2.128019 43 H 2.452409 6.815817 11.105896 6.150710 6.683691 44 H 8.043816 6.191530 6.756467 4.633566 3.130130 45 H 4.439174 8.714818 12.667201 7.041137 8.081991 46 H 4.898317 7.387761 10.111642 3.882506 5.892205 47 H 6.780116 10.858902 14.518252 8.493398 9.731940 48 H 7.108274 9.845900 12.367101 6.148674 8.027013 6 7 8 9 10 6 N 0.000000 7 N 5.130395 0.000000 8 N 6.980250 2.254773 0.000000 9 N 7.612600 10.698636 12.768732 0.000000 10 C 3.203512 2.980898 4.424096 10.334653 0.000000 11 C 2.491471 4.471301 5.864699 10.046305 1.558366 12 C 3.551474 2.430230 3.603360 10.354011 1.549000 13 C 4.652252 3.361863 4.203364 11.780537 1.536038 14 C 3.034572 5.407049 6.926112 10.128091 2.553836 15 C 1.297454 4.929527 6.487758 8.869614 2.547015 16 C 5.509514 4.205692 4.390075 12.886112 2.574282 17 C 5.475847 3.643975 4.509526 12.167824 2.548439 18 C 1.379295 6.027225 7.802855 6.864821 4.411313 19 C 6.842392 5.099835 4.860428 14.184470 3.864204 20 C 6.815357 4.634432 4.967493 13.524034 3.842684 21 C 6.049414 2.199937 1.323639 12.301658 3.533946 22 C 2.314179 6.502393 7.985305 7.766084 4.791728 23 C 7.380689 5.253359 5.111318 14.449862 4.328415 24 C 2.458250 6.739010 8.670049 5.389328 5.516177 25 C 6.440820 1.321879 1.355371 11.803453 4.085031 26 C 3.736043 7.974630 9.821637 4.831790 6.818988 27 C 2.841439 6.462266 8.566768 4.832301 5.547208 28 C 4.873872 8.821457 10.748178 3.509340 7.912311 29 C 4.224031 7.476133 9.610343 3.509752 6.841419 30 C 5.069688 8.600123 10.652715 2.595174 7.922875 31 C 6.470819 9.731167 11.799399 1.160001 9.244377 32 H 3.327966 4.961004 5.978795 10.940197 2.140744 33 H 2.964150 2.720441 4.198895 9.368956 2.164731 34 H 3.991377 3.305040 3.917085 10.998382 2.197745 35 H 2.808531 5.334662 7.110550 9.347456 2.830016 36 H 4.068652 5.512385 6.830461 11.091872 2.771329 37 H 3.275003 6.411614 7.883662 10.194450 3.500354 38 H 3.769547 1.992451 4.082284 9.653239 1.934936 39 H 5.247121 3.539373 4.825747 11.464124 2.713513 40 H 7.577884 5.922793 5.388332 15.027498 4.725740 41 H 7.554834 5.217753 5.568708 13.929984 4.711417 42 H 6.375433 3.227746 2.152861 12.897734 3.925037 43 H 3.356744 7.350526 8.732730 7.730682 5.807878 44 H 7.161960 2.101102 2.150413 12.002065 4.923943 45 H 4.091007 8.431149 10.131619 5.633759 7.126141 46 H 2.472609 5.647172 7.818111 5.649925 4.744631 47 H 5.836508 9.802479 11.669768 3.492126 8.900158 48 H 4.856451 7.560696 9.749118 3.492491 7.154452 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910928 3.075421 0.000000 15 C 1.507534 2.900728 3.870976 2.495323 0.000000 16 C 3.166829 3.088444 1.393901 3.837532 4.492076 17 C 3.567257 3.638335 1.394849 3.628529 4.912772 18 C 3.672808 4.411977 5.890261 4.293298 2.217677 19 C 4.447711 4.387820 2.448947 4.860645 5.831848 20 C 4.744813 4.797875 2.438521 4.689580 6.168732 21 C 4.829822 2.528380 3.456453 6.032862 5.414210 22 C 3.915454 4.551347 6.182101 4.770529 2.436309 23 C 5.075546 5.073216 2.792477 5.193538 6.529442 24 C 4.941083 5.523936 7.021226 5.352810 3.585983 25 C 5.612393 3.475188 4.082785 6.531282 6.171786 26 C 6.160068 6.703421 8.326685 6.588513 4.722495 27 C 5.226074 5.710767 7.009144 5.442420 4.126575 28 C 7.353983 7.817139 9.424482 7.674128 5.972500 29 C 6.587465 6.981187 8.277654 6.710308 5.511265 30 C 7.538429 7.938856 9.403977 7.727858 6.302862 31 C 8.919136 9.262512 10.705723 9.041861 7.719960 32 H 1.093361 2.820318 2.635199 2.149332 2.110264 33 H 2.842340 1.091642 3.462462 4.184318 2.624637 34 H 2.746492 1.088993 2.863167 4.224694 3.072728 35 H 2.167598 4.191678 3.541389 1.090545 2.755717 36 H 2.171107 4.245503 2.704249 1.092562 3.447522 37 H 2.163665 4.706017 4.018011 1.092473 2.726279 38 H 3.224506 2.424310 2.713551 3.780871 3.754886 39 H 3.755007 3.880097 2.130443 3.634382 4.939095 40 H 5.160536 5.068032 3.424298 5.641062 6.474504 41 H 5.625927 5.705833 3.422496 5.392485 7.024424 42 H 4.988070 2.864141 3.752893 6.272115 5.569381 43 H 4.950297 5.421949 7.181672 5.813767 3.495943 44 H 6.467498 4.458298 4.880754 7.254565 7.021124 45 H 6.338521 6.921040 8.607436 6.861628 4.845917 46 H 4.583207 5.063621 6.148115 4.728106 3.726663 47 H 8.289258 8.742831 10.415730 8.629941 6.866034 48 H 7.054670 7.380725 8.513479 7.064930 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630666 6.796810 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135682 2.424647 0.000000 21 C 3.512659 4.146254 6.839423 4.231990 4.779345 22 C 6.655685 7.280757 1.367527 8.011130 8.550965 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900708 7.769917 1.475711 9.254216 9.142753 25 C 4.684827 4.171931 7.311828 5.296241 4.834819 26 C 9.124254 9.134446 2.510007 10.489521 10.501689 27 C 8.073994 7.529428 2.484057 9.380439 8.907536 28 C 10.313594 10.123247 3.780473 11.671547 11.503348 29 C 9.392812 8.694988 3.763681 10.681032 10.061438 30 C 10.435240 9.928400 4.269682 11.759938 11.305618 31 C 11.782990 11.147787 5.704832 13.092669 12.514537 32 H 2.751523 3.851420 4.310059 3.981730 4.821661 33 H 4.138268 4.472274 3.620140 5.461275 5.724227 34 H 2.923649 4.159914 4.699402 4.202538 5.157461 35 H 4.563983 3.834168 4.110212 5.585847 4.990195 36 H 3.375101 3.006849 5.356557 4.162118 3.855526 37 H 4.556883 4.632067 4.321612 5.525397 5.585762 38 H 3.997447 2.872091 4.913255 5.045399 4.186474 39 H 3.350832 1.082975 6.587530 3.865994 2.145346 40 H 2.151576 3.865440 8.647521 1.082441 3.409973 41 H 3.839279 2.163303 8.902135 3.399889 1.083115 42 H 3.413940 4.632981 7.091038 4.060358 5.146442 43 H 7.572992 8.317822 2.212377 8.918179 9.575198 44 H 5.569293 4.710950 8.037660 6.064267 5.265036 45 H 9.262114 9.535486 2.740315 10.628000 10.875580 46 H 7.297110 6.558675 2.673345 8.561387 7.928422 47 H 11.252914 11.158229 4.654763 12.618524 12.536047 48 H 9.718179 8.765730 4.630847 10.952548 10.099861 21 22 23 24 25 21 C 0.000000 22 C 6.888189 0.000000 23 C 4.793366 8.844419 0.000000 24 C 7.843486 2.537864 9.783526 0.000000 25 C 2.091330 7.716204 5.337610 8.016038 0.000000 26 C 8.969196 3.031490 11.090752 1.400543 9.219332 27 C 7.912463 3.763496 9.721803 1.400290 7.723216 28 C 9.999742 4.411582 12.189338 2.421708 10.038447 29 C 9.060332 4.946475 10.952174 2.422041 8.678574 30 C 10.041733 5.207870 12.127889 2.794155 9.794187 31 C 11.273779 6.619062 13.399594 4.229327 10.874836 32 H 4.832758 4.221057 4.846766 5.693994 5.970476 33 H 3.238878 3.841734 6.110485 4.618051 3.884572 34 H 2.644492 4.519779 5.146225 5.958047 4.136263 35 H 6.343526 4.880737 5.735026 4.918803 6.513619 36 H 6.019836 5.791749 4.337334 6.413455 6.495758 37 H 6.910564 4.656935 5.955578 5.393426 7.551919 38 H 3.704533 5.656336 5.087187 5.589046 3.184289 39 H 4.595397 7.261749 3.369127 7.389953 4.182192 40 H 4.722696 8.516341 2.161401 9.973845 6.027003 41 H 5.583605 9.420761 2.144272 9.812078 5.308388 42 H 1.080324 6.936059 4.875509 8.214197 3.150689 43 H 7.627230 1.079887 9.814684 2.942653 8.520810 44 H 3.135597 8.553212 5.900951 8.606009 1.080414 45 H 9.184808 2.744475 11.344373 2.162215 9.659713 46 H 7.222656 4.025593 8.807578 2.146609 6.914233 47 H 10.899871 5.074693 13.184828 3.404348 11.000994 48 H 9.327725 5.884770 11.093450 3.405004 8.708048 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149488 8.073727 7.527957 8.391102 33 H 5.758120 4.829151 6.832876 6.067806 6.966330 34 H 7.024193 6.363396 8.231526 7.673528 8.518238 35 H 6.212575 4.762650 7.163991 5.943227 7.049113 36 H 7.669869 6.423359 8.739000 7.662064 8.736753 37 H 6.492402 5.654790 7.606882 6.901413 7.786420 38 H 6.948534 5.178340 7.790314 6.254771 7.490003 39 H 8.782995 6.971441 9.664041 8.044332 9.336838 40 H 11.151132 10.207640 12.381891 11.535493 12.558984 41 H 11.193824 9.449410 12.122718 10.524685 11.819570 42 H 9.271570 8.449168 10.384289 9.654636 10.558965 43 H 2.929378 4.299329 4.257792 5.300013 5.282800 44 H 9.813069 8.162638 10.524908 8.998903 10.153776 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280748 3.311168 0.000000 34 H 9.882562 2.593377 1.778221 0.000000 35 H 8.298457 3.058451 4.284250 4.731333 0.000000 36 H 10.024467 2.492503 4.744046 4.530423 1.775871 37 H 9.105311 2.474290 4.898210 4.856637 1.774414 38 H 8.657057 4.034873 2.572958 3.479161 3.481825 39 H 10.487250 4.307467 4.508503 4.617101 3.520616 40 H 13.918429 4.511654 6.141411 4.677971 6.461243 41 H 12.964926 5.797727 6.571338 6.157233 5.546270 42 H 11.839241 4.756541 3.631922 2.540548 6.742449 43 H 6.622697 5.156360 4.672049 5.294013 5.938840 44 H 11.139264 6.907505 4.774860 5.187931 7.120440 45 H 4.583611 6.828087 6.012603 7.076983 6.644782 46 H 4.597285 5.590123 4.284233 5.828452 3.961207 47 H 2.675854 8.947502 7.747365 9.089494 8.164025 48 H 2.675816 8.060175 6.518621 8.176598 6.188578 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815873 0.000000 39 H 3.153429 4.692152 2.393188 0.000000 40 H 4.969729 6.178755 6.022912 4.948357 0.000000 41 H 4.520735 6.287323 4.733351 2.493878 4.298097 42 H 6.245884 7.042965 4.521951 5.253644 4.319454 43 H 6.830308 5.623529 6.644823 8.319563 9.356125 44 H 7.183499 8.308040 3.708113 4.556713 6.825966 45 H 7.949681 6.654997 7.500378 9.294683 11.201839 46 H 5.632037 5.100522 4.219822 5.944623 9.440897 47 H 9.706862 8.492772 8.836552 10.724861 13.291604 48 H 7.932568 7.349192 6.310238 8.009614 11.864295 41 42 43 44 45 41 H 0.000000 42 H 6.041442 0.000000 43 H 10.463962 7.607138 0.000000 44 H 5.538918 4.166622 9.360804 0.000000 45 H 11.637319 9.365292 2.295167 10.335184 0.000000 46 H 8.426315 7.828619 4.766030 7.323558 4.294959 47 H 13.175719 11.237812 4.714513 11.497722 2.454781 48 H 10.460263 10.015590 6.315944 8.905171 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8980184076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8559025610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1454 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003300 -0.000002208 2 9 0.000000413 -0.000002327 -0.000000225 3 9 -0.000000313 0.000001958 0.000000436 4 8 -0.000000370 0.000001471 0.000000669 5 7 0.000000206 -0.000000848 0.000003515 6 7 -0.000000120 -0.000000724 -0.000001722 7 7 0.000000079 0.000000673 0.000004440 8 7 0.000000154 -0.000000930 0.000005636 9 7 -0.000000466 0.000001829 -0.000000535 10 6 -0.000000025 0.000000250 0.000000117 11 6 -0.000000042 -0.000000455 -0.000001850 12 6 0.000000303 -0.000001288 0.000001628 13 6 -0.000000088 0.000000617 0.000000367 14 6 -0.000000267 0.000001282 -0.000003052 15 6 0.000000271 -0.000001145 -0.000001963 16 6 0.000000104 -0.000000489 -0.000000412 17 6 -0.000000377 0.000002401 0.000000635 18 6 0.000000323 -0.000001457 -0.000001697 19 6 0.000000070 -0.000000210 0.000000055 20 6 -0.000000458 0.000002902 0.000000627 21 6 0.000000359 -0.000001758 0.000004039 22 6 0.000000451 -0.000003356 -0.000002185 23 6 -0.000000331 0.000001607 0.000000531 24 6 0.000000115 -0.000000810 -0.000001591 25 6 0.000000034 0.000000851 0.000005548 26 6 0.000000274 -0.000001788 -0.000001987 27 6 -0.000000139 0.000000924 -0.000000911 28 6 0.000000175 -0.000001202 -0.000001708 29 6 -0.000000500 0.000001622 -0.000000680 30 6 -0.000000296 0.000000524 -0.000000943 31 6 0.000000129 0.000001526 -0.000000975 32 1 0.000000202 -0.000001397 -0.000002178 33 1 0.000000274 -0.000001462 0.000001651 34 1 0.000000496 -0.000002524 0.000001074 35 1 -0.000000455 0.000002186 -0.000002783 36 1 -0.000000376 0.000001747 -0.000003083 37 1 -0.000000204 0.000000714 -0.000004483 38 1 -0.000000277 0.000001779 0.000001918 39 1 -0.000000591 0.000003446 0.000000778 40 1 0.000000213 -0.000001194 -0.000000178 41 1 -0.000000717 0.000004260 0.000000931 42 1 0.000000577 -0.000002923 0.000003701 43 1 0.000000721 -0.000004374 -0.000002323 44 1 -0.000000151 0.000001658 0.000006663 45 1 0.000000510 -0.000003062 -0.000002657 46 1 -0.000000269 0.000001708 -0.000000454 47 1 0.000000304 -0.000001871 -0.000002153 48 1 -0.000000511 0.000002954 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006663 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000135 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 250 DE= 2.59D-11 DEPred=-2.86D-11 R=-9.06D-01 Trust test=-9.06D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.73966732D-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= 2.72040762D-03 Quartic linear search produced a step of -0.69719. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 -0.00000 0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 -0.00000 2.19209 R16 2.94489 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.650995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700876 2.596252 2 9 0 -3.549674 -1.000746 1.766270 3 9 0 -6.991789 -0.957079 -1.399292 4 8 0 -0.814824 0.236776 -1.265389 5 7 0 -2.119580 2.019194 0.700774 6 7 0 1.555879 -1.052531 0.249818 7 7 0 -1.849186 2.725834 -0.421471 8 7 0 -3.659174 3.572172 0.623354 9 7 0 8.633509 0.989664 -1.670676 10 6 0 -1.514224 -0.222245 -0.134405 11 6 0 -0.878658 -1.580655 0.289016 12 6 0 -1.367557 0.817612 1.004272 13 6 0 -2.998775 -0.433039 -0.467701 14 6 0 -0.819000 -2.561785 -0.886263 15 6 0 0.489607 -1.408118 0.897899 16 6 0 -3.943030 -0.806594 0.487180 17 6 0 -3.470916 -0.247087 -1.766973 18 6 0 2.659174 -0.984095 1.074750 19 6 0 -5.286094 -0.988993 0.207893 20 6 0 -4.810047 -0.419447 -2.100334 21 6 0 -3.204243 2.529790 1.300478 22 6 0 2.417778 -1.300075 2.383190 23 6 0 -5.695328 -0.787500 -1.100856 24 6 0 3.954255 -0.573955 0.498318 25 6 0 -2.799543 3.644629 -0.422024 26 6 0 5.152427 -0.726671 1.207249 27 6 0 3.990777 -0.017017 -0.785932 28 6 0 6.357911 -0.324143 0.655486 29 6 0 5.190853 0.387013 -1.349288 30 6 0 6.380034 0.235806 -0.627374 31 6 0 7.626272 0.652434 -1.204466 32 1 0 -1.530051 -1.997427 1.061950 33 1 0 -0.313460 1.081793 1.108058 34 1 0 -1.735772 0.429445 1.952771 35 1 0 -0.160526 -2.178899 -1.666712 36 1 0 -1.815209 -2.714700 -1.308019 37 1 0 -0.436348 -3.526936 -0.546326 38 1 0 -1.012988 1.183522 -1.365891 39 1 0 -2.758177 0.034123 -2.532323 40 1 0 -5.982967 -1.275849 0.984913 41 1 0 -5.163925 -0.272660 -3.113430 42 1 0 -3.613666 2.120700 2.212683 43 1 0 3.102710 -1.306875 3.218042 44 1 0 -2.867084 4.390570 -1.200679 45 1 0 5.152889 -1.174240 2.194818 46 1 0 3.064534 0.097276 -1.336286 47 1 0 7.280876 -0.447183 1.210434 48 1 0 5.210546 0.819885 -2.342984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599729 4.266360 6.292704 0.000000 5 N 5.073778 3.507205 6.083330 2.957228 0.000000 6 N 2.560109 5.326254 8.705821 3.094898 4.811222 7 N 5.960530 4.643842 6.400497 2.824448 1.353472 8 N 7.159355 4.714852 5.975913 4.773106 2.188169 9 N 9.347972 12.814222 15.748441 9.486943 11.059505 10 C 3.851016 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106912 6.372567 2.392344 3.829927 12 C 3.663070 2.940868 6.368567 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855129 14 C 3.920844 4.114530 6.398563 2.824128 5.019518 15 C 1.745011 4.151604 7.839121 3.014471 4.311982 16 C 5.234333 1.352219 3.588365 3.734407 3.369817 17 C 6.251442 3.613587 3.610516 2.746004 3.612743 18 C 2.534319 6.247261 9.963067 4.362962 5.656509 19 C 6.542721 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133954 4.586043 21 C 5.943031 3.577844 5.813134 4.189381 1.340465 22 C 1.715535 6.006719 10.147156 5.111140 5.868193 23 C 7.497853 3.587439 1.341132 4.989543 4.889721 24 C 3.981576 7.622257 11.115917 5.148986 6.607336 25 C 7.097806 5.189493 6.301247 4.032845 2.089274 26 C 4.705541 8.724344 12.422928 6.530716 7.789632 27 C 4.968966 8.021213 11.039778 4.836124 6.610062 28 C 6.079533 9.992591 13.521731 7.446644 8.795518 29 C 6.287214 9.382398 12.256666 6.008141 7.765900 30 C 6.759385 10.288717 13.447100 7.223091 8.785664 31 C 8.190408 11.681611 14.707692 8.451542 10.023952 32 H 2.775223 2.359728 6.080347 3.304500 4.075688 33 H 3.334300 3.904266 7.419157 2.568787 2.075252 34 H 3.346357 2.317427 6.386274 3.352882 2.059637 35 H 4.388050 4.965857 6.944819 2.534690 5.202583 36 H 4.787516 3.923935 5.467591 3.116697 5.151470 37 H 3.827486 4.628448 7.092639 3.850432 5.928582 38 H 5.212851 4.584347 6.350539 0.972470 2.488774 39 H 6.458628 4.491694 4.493296 2.328693 3.847236 40 H 6.949121 2.570430 2.608405 5.836231 5.085646 41 H 8.353038 5.191087 2.597650 4.752837 5.391547 42 H 5.823240 3.153856 5.825016 4.845583 2.128019 43 H 2.452409 6.815832 11.105901 6.150698 6.683688 44 H 8.043798 6.191527 6.756478 4.633569 3.130130 45 H 4.439174 8.714836 12.667202 7.041136 8.082017 46 H 4.898317 7.387778 10.111641 3.882512 5.892234 47 H 6.780116 10.858923 14.518252 8.493401 9.731976 48 H 7.108274 9.845919 12.367099 6.148683 8.027052 6 7 8 9 10 6 N 0.000000 7 N 5.130412 0.000000 8 N 6.980271 2.254773 0.000000 9 N 7.612601 10.698677 12.768789 0.000000 10 C 3.203519 2.980902 4.424094 10.334666 0.000000 11 C 2.491471 4.471304 5.864697 10.046306 1.558366 12 C 3.551495 2.430230 3.603360 10.354046 1.549000 13 C 4.652255 3.361870 4.203361 11.780546 1.536038 14 C 3.034564 5.407053 6.926107 10.128081 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509522 4.205695 4.390069 12.886125 2.574282 17 C 5.475843 3.643987 4.509527 12.167824 2.548439 18 C 1.379295 6.027235 7.802874 6.864821 4.411317 19 C 6.842397 5.099841 4.860422 14.184479 3.864204 20 C 6.815353 4.634445 4.967495 13.524031 3.842684 21 C 6.049436 2.199937 1.323639 12.301712 3.533943 22 C 2.314179 6.502387 7.985308 7.766083 4.791726 23 C 7.380689 5.253369 5.111317 14.449864 4.328415 24 C 2.458250 6.739031 8.670081 5.389328 5.516185 25 C 6.440837 1.321879 1.355371 11.803501 4.085032 26 C 3.736042 7.974653 9.821674 4.831790 6.818996 27 C 2.841442 6.462293 8.566803 4.832301 5.547219 28 C 4.873871 8.821487 10.748222 3.509340 7.912320 29 C 4.224033 7.476167 9.610386 3.509752 6.841432 30 C 5.069689 8.600157 10.652763 2.595174 7.922887 31 C 6.470820 9.731205 11.799452 1.160001 9.244390 32 H 3.327965 4.961005 5.978793 10.940197 2.140744 33 H 2.964177 2.720437 4.198895 9.368997 2.164732 34 H 3.991399 3.305039 3.917085 10.998418 2.197746 35 H 2.808530 5.334660 7.110538 9.347452 2.830010 36 H 4.068648 5.512398 6.830459 11.091868 2.771334 37 H 3.274981 6.411617 7.883660 10.194418 3.500354 38 H 3.769553 1.992456 4.082283 9.653258 1.934936 39 H 5.247114 3.539388 4.825752 11.464118 2.713513 40 H 7.577891 5.922797 5.388325 15.027510 4.725740 41 H 7.554827 5.217768 5.568713 13.929974 4.711417 42 H 6.375456 3.227746 2.152861 12.897791 3.925032 43 H 3.356744 7.350514 8.732730 7.730679 5.807874 44 H 7.161976 2.101102 2.150413 12.002112 4.923945 45 H 4.091004 8.431168 10.131652 5.633759 7.126147 46 H 2.472614 5.647198 7.818141 5.649925 4.744643 47 H 5.836507 9.802509 11.669815 3.492126 8.900167 48 H 4.856454 7.560732 9.749163 3.492491 7.154466 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900733 3.870976 2.495323 0.000000 16 C 3.166830 3.088444 1.393901 3.837526 4.492081 17 C 3.567254 3.638338 1.394849 3.628517 4.912768 18 C 3.672808 4.411993 5.890264 4.293294 2.217677 19 C 4.447711 4.387821 2.448947 4.860636 5.831852 20 C 4.744810 4.797878 2.438521 4.689567 6.168729 21 C 4.829820 2.528380 3.456447 6.032856 5.414215 22 C 3.915454 4.551349 6.182101 4.770531 2.436309 23 C 5.075544 5.073219 2.792477 5.193526 6.529442 24 C 4.941083 5.523960 7.021230 5.352803 3.585983 25 C 5.612395 3.475188 4.082788 6.531282 6.171788 26 C 6.160067 6.703447 8.326690 6.588503 4.722494 27 C 5.226077 5.710796 7.009150 5.442414 4.126577 28 C 7.353982 7.817168 9.424488 7.674118 5.972500 29 C 6.587467 6.981218 8.277661 6.710300 5.511266 30 C 7.538430 7.938888 9.403984 7.727848 6.302862 31 C 8.919137 9.262546 10.705731 9.041851 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624641 34 H 2.746493 1.088993 2.863170 4.224694 3.072736 35 H 2.167598 4.191678 3.541371 1.090545 2.755723 36 H 2.171107 4.245505 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018011 1.092473 2.726274 38 H 3.224506 2.424311 2.713551 3.780873 3.754882 39 H 3.755003 3.880101 2.130443 3.634371 4.939087 40 H 5.160537 5.068033 3.424298 5.641053 6.474510 41 H 5.625922 5.705837 3.422496 5.392470 7.024418 42 H 4.988065 2.864141 3.752884 6.272105 5.569387 43 H 4.950297 5.421947 7.181672 5.813771 3.495943 44 H 6.467500 4.458298 4.880758 7.254567 7.021125 45 H 6.338519 6.921062 8.607439 6.861618 4.845915 46 H 4.583211 5.063648 6.148121 4.728104 3.726666 47 H 8.289256 8.742861 10.415736 8.629929 6.866033 48 H 7.054674 7.380757 8.513486 7.064924 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796807 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512650 4.146253 6.839445 4.231983 4.779344 22 C 6.655693 7.280752 1.367527 8.011138 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900718 7.769914 1.475711 9.254224 9.142749 25 C 4.684827 4.171940 7.311841 5.296243 4.834829 26 C 9.124265 9.134443 2.510006 10.489530 10.501685 27 C 8.074004 7.529425 2.484058 9.380446 8.907532 28 C 10.313606 10.123245 3.780473 11.671556 11.503344 29 C 9.392823 8.694986 3.763681 10.681040 10.061434 30 C 10.435252 9.928399 4.269682 11.759947 11.305613 31 C 11.783003 11.147786 5.704832 13.092678 12.514533 32 H 2.751529 3.851422 4.310059 3.981735 4.821663 33 H 4.138269 4.472276 3.620160 5.461276 5.724229 34 H 2.923651 4.159918 4.699422 4.202541 5.157465 35 H 4.563968 3.834141 4.110217 5.585827 4.990165 36 H 3.375090 3.006846 5.356555 4.162103 3.855516 37 H 4.556886 4.632062 4.321596 5.525399 5.585756 38 H 3.997446 2.872093 4.913254 5.045399 4.186475 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413926 4.632975 7.091063 4.060344 5.146436 43 H 7.573000 8.317817 2.212377 8.918188 9.575196 44 H 5.569294 4.710962 8.037670 6.064271 5.265050 45 H 9.262124 9.535482 2.740314 10.628008 10.875576 46 H 7.297120 6.558673 2.673346 8.561393 7.928417 47 H 11.252926 11.158227 4.654763 12.618534 12.536044 48 H 9.718190 8.765729 4.630847 10.952555 10.099857 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793362 8.844422 0.000000 24 C 7.843519 2.537864 9.783528 0.000000 25 C 2.091330 7.716201 5.337617 8.016063 0.000000 26 C 8.969234 3.031490 11.090754 1.400543 9.219361 27 C 7.912500 3.763495 9.721803 1.400290 7.723246 28 C 9.999787 4.411582 12.189340 2.421708 10.038483 29 C 9.060375 4.946474 10.952175 2.422041 8.678612 30 C 10.041780 5.207869 12.127890 2.794155 9.794227 31 C 11.273831 6.619061 13.399595 4.229327 10.874882 32 H 4.832754 4.221058 4.846771 5.693994 5.970476 33 H 3.238880 3.841734 6.110487 4.618082 3.884570 34 H 2.644493 4.519787 5.146229 5.958074 4.136263 35 H 6.343515 4.880747 5.734999 4.918804 6.513612 36 H 6.019830 5.791750 4.337320 6.413451 6.495766 37 H 6.910561 4.656932 5.955575 5.393402 7.551920 38 H 3.704532 5.656325 5.087187 5.589053 3.184291 39 H 4.595399 7.261739 3.369127 7.389945 4.182204 40 H 4.722687 8.516353 2.161401 9.973856 6.027003 41 H 5.583606 9.420755 2.144272 9.812070 5.308402 42 H 1.080324 6.936072 4.875499 8.214234 3.150689 43 H 7.627234 1.079887 9.814688 2.942652 8.520802 44 H 3.135597 8.553205 5.900961 8.606031 1.080414 45 H 9.184843 2.744477 11.344375 2.162215 9.659738 46 H 7.222687 4.025591 8.807578 2.146609 6.914259 47 H 10.899918 5.074693 13.184830 3.404348 11.001031 48 H 9.327769 5.884769 11.093451 3.405004 8.708088 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149490 8.073725 7.527959 8.391102 33 H 5.758151 4.829187 6.832911 6.067844 6.966368 34 H 7.024221 6.363426 8.231558 7.673560 8.518272 35 H 6.212575 4.762650 7.163990 5.943225 7.049111 36 H 7.669862 6.423359 8.738993 7.662064 8.736749 37 H 6.492374 5.654767 7.606852 6.901387 7.786390 38 H 6.948541 5.178351 7.790326 6.254786 7.490017 39 H 8.782987 6.971433 9.664033 8.044326 9.336831 40 H 11.151144 10.207650 12.381903 11.535504 12.558995 41 H 11.193815 9.449401 12.122709 10.524675 11.819560 42 H 9.271613 8.449207 10.384338 9.654681 10.559015 43 H 2.929380 4.299326 4.257792 5.300010 5.282797 44 H 9.813094 8.162665 10.524942 8.998939 10.153814 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280789 3.311165 0.000000 34 H 9.882597 2.593374 1.778220 0.000000 35 H 8.298454 3.058451 4.284256 4.731333 0.000000 36 H 10.024463 2.492498 4.744053 4.530420 1.775871 37 H 9.105280 2.474295 4.898211 4.856639 1.774414 38 H 8.657074 4.034873 2.572958 3.479161 3.481819 39 H 10.487244 4.307468 4.508506 4.617105 3.520588 40 H 13.918442 4.511659 6.141412 4.677974 6.461225 41 H 12.964917 5.797729 6.571340 6.157238 5.546236 42 H 11.839295 4.756534 3.631926 2.540548 6.742436 43 H 6.622695 5.156362 4.672043 5.294018 5.938852 44 H 11.139308 6.907507 4.774858 5.187931 7.120433 45 H 4.583611 6.828083 6.012629 7.077008 6.644783 46 H 4.597285 5.590128 4.284266 5.828479 3.961208 47 H 2.675854 8.947499 7.747399 9.089526 8.164024 48 H 2.675816 8.060178 6.518660 8.176630 6.188576 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980332 4.815871 0.000000 39 H 3.153432 4.692143 2.393192 0.000000 40 H 4.969712 6.178759 6.022912 4.948357 0.000000 41 H 4.520727 6.287314 4.733353 2.493877 4.298097 42 H 6.245870 7.042960 4.521949 5.253642 4.319439 43 H 6.830309 5.623528 6.644809 8.319553 9.356139 44 H 7.183511 8.308042 3.708116 4.556728 6.825968 45 H 7.949671 6.654970 7.500382 9.294674 11.201852 46 H 5.632042 5.100503 4.219833 5.944616 9.440906 47 H 9.706853 8.492741 8.836563 10.724853 13.291617 48 H 7.932570 7.349167 6.310256 8.009608 11.864305 41 42 43 44 45 41 H 0.000000 42 H 6.041437 0.000000 43 H 10.463957 7.607150 0.000000 44 H 5.538936 4.166622 9.360792 0.000000 45 H 11.637310 9.365332 2.295173 10.335206 0.000000 46 H 8.426306 7.828652 4.766026 7.323582 4.294959 47 H 13.175710 11.237864 4.714514 11.497757 2.454781 48 H 10.460253 10.015635 6.315940 8.905210 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972770335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551611822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3029 1925. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3341 2933. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000003576 -0.000002346 2 9 0.000000405 -0.000002294 -0.000000386 3 9 -0.000000366 0.000002038 0.000000476 4 8 -0.000000252 0.000001724 0.000000632 5 7 0.000000158 -0.000000962 0.000003266 6 7 0.000000030 -0.000000304 -0.000001670 7 7 0.000000042 0.000000585 0.000004177 8 7 0.000000269 -0.000000743 0.000005721 9 7 -0.000000335 0.000001927 -0.000000585 10 6 -0.000000079 0.000000187 0.000000159 11 6 -0.000000003 -0.000000341 -0.000001804 12 6 0.000000319 -0.000001348 0.000001521 13 6 -0.000000115 0.000000662 0.000000330 14 6 -0.000000251 0.000001163 -0.000003061 15 6 0.000000156 -0.000001269 -0.000001837 16 6 0.000000112 -0.000000562 -0.000000074 17 6 -0.000000420 0.000002431 0.000000595 18 6 0.000000280 -0.000001562 -0.000001795 19 6 0.000000011 -0.000000184 0.000000018 20 6 -0.000000503 0.000002929 0.000000680 21 6 0.000000429 -0.000001632 0.000004263 22 6 0.000000507 -0.000003246 -0.000002194 23 6 -0.000000249 0.000001570 0.000000424 24 6 0.000000074 -0.000000792 -0.000001580 25 6 -0.000000052 0.000000596 0.000005595 26 6 0.000000243 -0.000001763 -0.000002032 27 6 -0.000000184 0.000000846 -0.000000789 28 6 0.000000172 -0.000001038 -0.000001805 29 6 -0.000000289 0.000001600 -0.000000610 30 6 -0.000000123 0.000000596 -0.000001028 31 6 -0.000000263 0.000001370 -0.000000801 32 1 0.000000226 -0.000001415 -0.000002172 33 1 0.000000290 -0.000001500 0.000001635 34 1 0.000000468 -0.000002593 0.000001094 35 1 -0.000000415 0.000002170 -0.000002733 36 1 -0.000000364 0.000001781 -0.000003095 37 1 -0.000000251 0.000000690 -0.000004457 38 1 -0.000000267 0.000001786 0.000001930 39 1 -0.000000602 0.000003430 0.000000809 40 1 0.000000207 -0.000001182 -0.000000184 41 1 -0.000000722 0.000004270 0.000000966 42 1 0.000000585 -0.000002888 0.000003770 43 1 0.000000717 -0.000004411 -0.000002339 44 1 -0.000000146 0.000001639 0.000006622 45 1 0.000000485 -0.000003081 -0.000002638 46 1 -0.000000301 0.000001634 -0.000000484 47 1 0.000000271 -0.000001837 -0.000002168 48 1 -0.000000513 0.000002903 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000036 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -8.64D-12 DEPred=-4.65D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.09654469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72040753D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00931 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11922 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.236972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700885 2.596248 2 9 0 -3.549668 -1.000765 1.766266 3 9 0 -6.991793 -0.957070 -1.399287 4 8 0 -0.814824 0.236779 -1.265390 5 7 0 -2.119581 2.019191 0.700776 6 7 0 1.555880 -1.052527 0.249817 7 7 0 -1.849187 2.725831 -0.421469 8 7 0 -3.659174 3.572170 0.623357 9 7 0 8.633511 0.989656 -1.670679 10 6 0 -1.514224 -0.222246 -0.134406 11 6 0 -0.878657 -1.580656 0.289012 12 6 0 -1.367558 0.817610 1.004273 13 6 0 -2.998775 -0.433038 -0.467702 14 6 0 -0.818996 -2.561783 -0.886270 15 6 0 0.489608 -1.408120 0.897896 16 6 0 -3.943028 -0.806602 0.487179 17 6 0 -3.470920 -0.247073 -1.766970 18 6 0 2.659174 -0.984094 1.074750 19 6 0 -5.286092 -0.989000 0.207893 20 6 0 -4.810052 -0.419431 -2.100329 21 6 0 -3.204243 2.529788 1.300481 22 6 0 2.417777 -1.300079 2.383189 23 6 0 -5.695330 -0.787494 -1.100852 24 6 0 3.954255 -0.573953 0.498320 25 6 0 -2.799544 3.644627 -0.422022 26 6 0 5.152423 -0.726643 1.207262 27 6 0 3.990781 -0.017042 -0.785941 28 6 0 6.357908 -0.324117 0.655498 29 6 0 5.190857 0.386986 -1.349299 30 6 0 6.380035 0.235804 -0.627374 31 6 0 7.626273 0.652429 -1.204467 32 1 0 -1.530050 -1.997431 1.061943 33 1 0 -0.313461 1.081790 1.108060 34 1 0 -1.735773 0.429440 1.952770 35 1 0 -0.160516 -2.178898 -1.666714 36 1 0 -1.815203 -2.714692 -1.308033 37 1 0 -0.436352 -3.526937 -0.546333 38 1 0 -1.012988 1.183525 -1.365889 39 1 0 -2.758184 0.034144 -2.532319 40 1 0 -5.982963 -1.275863 0.984913 41 1 0 -5.163933 -0.272633 -3.113423 42 1 0 -3.613665 2.120698 2.212686 43 1 0 3.102708 -1.306885 3.218042 44 1 0 -2.867087 4.390567 -1.200677 45 1 0 5.152884 -1.174191 2.194840 46 1 0 3.064541 0.097232 -1.336305 47 1 0 7.280871 -0.447138 1.210455 48 1 0 5.210554 0.819836 -2.343004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447634 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599731 4.266360 6.292706 0.000000 5 N 5.073781 3.507215 6.083325 2.957227 0.000000 6 N 2.560109 5.326248 8.705823 3.094898 4.811219 7 N 5.960533 4.643850 6.400491 2.824445 1.353472 8 N 7.159358 4.714867 5.975906 4.773104 2.188169 9 N 9.347973 12.814220 15.748445 9.486944 11.059509 10 C 3.851018 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106904 6.372569 2.392343 3.829927 12 C 3.663073 2.940872 6.368564 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419629 2.855127 14 C 3.920842 4.114522 6.398570 2.824128 5.019518 15 C 1.745011 4.151597 7.839123 3.014471 4.311981 16 C 5.234330 1.352218 3.588365 3.734407 3.369820 17 C 6.251445 3.613587 3.610516 2.746005 3.612734 18 C 2.534319 6.247255 9.963069 4.362963 5.656508 19 C 6.542718 2.333202 2.343813 4.864703 4.395332 20 C 7.400212 4.108172 2.353828 4.133955 4.586034 21 C 5.943034 3.577859 5.813128 4.189380 1.340465 22 C 1.715535 6.006712 10.147156 5.111141 5.868193 23 C 7.497853 3.587439 1.341132 4.989544 4.889716 24 C 3.981576 7.622252 11.115919 5.148987 6.607335 25 C 7.097809 5.189504 6.301238 4.032842 2.089274 26 C 4.705541 8.724336 12.422929 6.530714 7.789620 27 C 4.968968 8.021213 11.039782 4.836128 6.610076 28 C 6.079533 9.992584 13.521733 7.446643 8.795508 29 C 6.287216 9.382398 12.256669 6.008145 7.765913 30 C 6.759386 10.288714 13.447103 7.223092 8.785666 31 C 8.190409 11.681608 14.707695 8.451544 10.023954 32 H 2.775223 2.359718 6.080348 3.304500 4.075689 33 H 3.334303 3.904268 7.419154 2.568788 2.075252 34 H 3.346360 2.317431 6.386269 3.352882 2.059638 35 H 4.388044 4.965854 6.944834 2.534695 5.202586 36 H 4.787516 3.923930 5.467599 3.116690 5.151467 37 H 3.827485 4.628434 7.092641 3.850434 5.928581 38 H 5.212853 4.584350 6.350540 0.972470 2.488772 39 H 6.458634 4.491694 4.493296 2.328695 3.847224 40 H 6.949116 2.570430 2.608405 5.836232 5.085650 41 H 8.353042 5.191087 2.597650 4.752839 5.391535 42 H 5.823243 3.153874 5.825011 4.845583 2.128019 43 H 2.452409 6.815825 11.105901 6.150700 6.683690 44 H 8.043801 6.191537 6.756469 4.633565 3.130130 45 H 4.439173 8.714824 12.667204 7.041133 8.081996 46 H 4.898319 7.387781 10.111645 3.882521 5.892261 47 H 6.780115 10.858914 14.518254 8.493398 9.731960 48 H 7.108275 9.845922 12.367104 6.148689 8.027074 6 7 8 9 10 6 N 0.000000 7 N 5.130409 0.000000 8 N 6.980268 2.254773 0.000000 9 N 7.612600 10.698682 12.768793 0.000000 10 C 3.203518 2.980900 4.424094 10.334668 0.000000 11 C 2.491471 4.471302 5.864697 10.046304 1.558366 12 C 3.551493 2.430230 3.603360 10.354050 1.549000 13 C 4.652255 3.361867 4.203359 11.780547 1.536038 14 C 3.034565 5.407051 6.926107 10.128075 2.553835 15 C 1.297454 4.929527 6.487761 8.869615 2.547015 16 C 5.509519 4.205698 4.390075 12.886125 2.574282 17 C 5.475848 3.643975 4.509515 12.167828 2.548439 18 C 1.379295 6.027233 7.802872 6.864821 4.411317 19 C 6.842395 5.099842 4.860426 14.184480 3.864204 20 C 6.815357 4.634433 4.967481 13.524035 3.842684 21 C 6.049433 2.199937 1.323639 12.301716 3.533943 22 C 2.314179 6.502388 7.985308 7.766085 4.791726 23 C 7.380691 5.253364 5.111311 14.449867 4.328415 24 C 2.458250 6.739030 8.670079 5.389329 5.516185 25 C 6.440834 1.321879 1.355371 11.803507 4.085031 26 C 3.736044 7.974641 9.821659 4.831790 6.818994 27 C 2.841438 6.462308 8.566819 4.832302 5.547223 28 C 4.873873 8.821477 10.748210 3.509340 7.912318 29 C 4.224030 7.476182 9.610402 3.509752 6.841435 30 C 5.069688 8.600159 10.652764 2.595174 7.922888 31 C 6.470819 9.731209 11.799455 1.160001 9.244391 32 H 3.327965 4.961004 5.978794 10.940196 2.140744 33 H 2.964173 2.720439 4.198896 9.369001 2.164732 34 H 3.991398 3.305040 3.917086 10.998422 2.197746 35 H 2.808526 5.334662 7.110543 9.347442 2.830014 36 H 4.068647 5.512390 6.830456 11.091859 2.771331 37 H 3.274988 6.411615 7.883659 10.194419 3.500354 38 H 3.769551 1.992452 4.082281 9.653260 1.934936 39 H 5.247121 3.539371 4.825734 11.464124 2.713514 40 H 7.577888 5.922801 5.388334 15.027510 4.725740 41 H 7.554833 5.217753 5.568692 13.929980 4.711417 42 H 6.375453 3.227746 2.152861 12.897794 3.925033 43 H 3.356744 7.350517 8.732732 7.730684 5.807875 44 H 7.161972 2.101102 2.150413 12.002119 4.923943 45 H 4.091009 8.431147 10.131627 5.633758 7.126143 46 H 2.472607 5.647228 7.818172 5.649925 4.744651 47 H 5.836509 9.802493 11.669794 3.492126 8.900164 48 H 4.856450 7.560757 9.749190 3.492492 7.154472 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166827 3.088445 1.393901 3.837524 4.492078 17 C 3.567258 3.638334 1.394849 3.628528 4.912772 18 C 3.672808 4.411992 5.890264 4.293294 2.217677 19 C 4.447710 4.387821 2.448947 4.860637 5.831850 20 C 4.744814 4.797874 2.438521 4.689578 6.168732 21 C 4.829820 2.528380 3.456447 6.032858 5.414215 22 C 3.915454 4.551348 6.182101 4.770530 2.436309 23 C 5.075546 5.073216 2.792477 5.193532 6.529443 24 C 4.941083 5.523959 7.021231 5.352802 3.585983 25 C 5.612393 3.475188 4.082785 6.531280 6.171787 26 C 6.160069 6.703437 8.326689 6.588510 4.722496 27 C 5.226074 5.710806 7.009153 5.442402 4.126575 28 C 7.353984 7.817161 9.424487 7.674122 5.972501 29 C 6.587464 6.981228 8.277665 6.710289 5.511264 30 C 7.538429 7.938890 9.403985 7.727845 6.302862 31 C 8.919136 9.262549 10.705733 9.041846 7.719960 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184321 2.624640 34 H 2.746494 1.088993 2.863167 4.224695 3.072736 35 H 2.167598 4.191680 3.541380 1.090545 2.755719 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726277 38 H 3.224505 2.424310 2.713552 3.780873 3.754882 39 H 3.755011 3.880096 2.130443 3.634386 4.939094 40 H 5.160534 5.068034 3.424298 5.641052 6.474506 41 H 5.625928 5.705831 3.422496 5.392484 7.024424 42 H 4.988067 2.864140 3.752884 6.272107 5.569387 43 H 4.950296 5.421948 7.181672 5.813769 3.495943 44 H 6.467498 4.458298 4.880755 7.254564 7.021124 45 H 6.338523 6.921046 8.607437 6.861633 4.845919 46 H 4.583205 5.063669 6.148126 4.728081 3.726663 47 H 8.289259 8.742849 10.415735 8.629938 6.866035 48 H 7.054669 7.380773 8.513491 7.064906 6.144473 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796810 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135682 2.424647 0.000000 21 C 3.512657 4.146243 6.839443 4.231987 4.779333 22 C 6.655690 7.280755 1.367527 8.011135 8.550965 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900717 7.769918 1.475711 9.254223 9.142754 25 C 4.684831 4.171926 7.311839 5.296245 4.834814 26 C 9.124261 9.134446 2.510007 10.489527 10.501689 27 C 8.074006 7.529431 2.484058 9.380448 8.907537 28 C 10.313603 10.123248 3.780473 11.671554 11.503348 29 C 9.392825 8.694991 3.763681 10.681042 10.061439 30 C 10.435251 9.928403 4.269683 11.759947 11.305618 31 C 11.783003 11.147790 5.704833 13.092679 12.514537 32 H 2.751525 3.851426 4.310059 3.981732 4.821666 33 H 4.138269 4.472273 3.620158 5.461276 5.724226 34 H 2.923650 4.159913 4.699421 4.202539 5.157460 35 H 4.563972 3.834159 4.110211 5.585834 4.990184 36 H 3.375089 3.006853 5.356554 4.162105 3.855526 37 H 4.556879 4.632069 4.321601 5.525393 5.585764 38 H 3.997448 2.872091 4.913254 5.045401 4.186474 39 H 3.350832 1.082975 6.587528 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902133 3.399889 1.083115 42 H 3.413934 4.632967 7.091061 4.060348 5.146426 43 H 7.572997 8.317820 2.212378 8.918184 9.575198 44 H 5.569298 4.710946 8.037668 6.064272 5.265033 45 H 9.262118 9.535485 2.740315 10.628004 10.875580 46 H 7.297124 6.558679 2.673345 8.561397 7.928423 47 H 11.252921 11.158230 4.654763 12.618530 12.536047 48 H 9.718193 8.765735 4.630847 10.952559 10.099862 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793357 8.844422 0.000000 24 C 7.843517 2.537864 9.783529 0.000000 25 C 2.091330 7.716202 5.337610 8.016062 0.000000 26 C 8.969219 3.031489 11.090755 1.400543 9.219347 27 C 7.912514 3.763498 9.721807 1.400290 7.723262 28 C 9.999775 4.411582 12.189341 2.421708 10.038472 29 C 9.060388 4.946476 10.952178 2.422041 8.678628 30 C 10.041781 5.207871 12.127892 2.794155 9.794229 31 C 11.273833 6.619063 13.399598 4.229328 10.874886 32 H 4.832756 4.221058 4.846771 5.693994 5.970476 33 H 3.238880 3.841733 6.110485 4.618080 3.884571 34 H 2.644493 4.519787 5.146225 5.958074 4.136263 35 H 6.343520 4.880741 5.735013 4.918797 6.513615 36 H 6.019829 5.791750 4.337327 6.413449 6.495759 37 H 6.910561 4.656935 5.955577 5.393407 7.551918 38 H 3.704530 5.656326 5.087188 5.589053 3.184288 39 H 4.595385 7.261745 3.369126 7.389952 4.182183 40 H 4.722695 8.516348 2.161401 9.973853 6.027009 41 H 5.583591 9.420759 2.144272 9.812076 5.308380 42 H 1.080324 6.936071 4.875495 8.214232 3.150689 43 H 7.627235 1.079887 9.814687 2.942653 8.520805 44 H 3.135597 8.553206 5.900953 8.606030 1.080414 45 H 9.184819 2.744473 11.344376 2.162216 9.659714 46 H 7.222715 4.025595 8.807583 2.146609 6.914291 47 H 10.899899 5.074692 13.184831 3.404349 11.001013 48 H 9.327793 5.884772 11.093455 3.405004 8.708116 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149488 8.073726 7.527956 8.391101 33 H 5.758139 4.829200 6.832902 6.067857 6.966370 34 H 7.024213 6.363436 8.231552 7.673570 8.518274 35 H 6.212577 4.762631 7.163989 5.943207 7.049101 36 H 7.669867 6.423344 8.738996 7.662049 8.736742 37 H 6.492391 5.654757 7.606866 6.901378 7.786393 38 H 6.948536 5.178360 7.790321 6.254794 7.490019 39 H 8.782993 6.971441 9.664039 8.044333 9.336838 40 H 11.151139 10.207651 12.381899 11.535505 12.558994 41 H 11.193822 9.449407 12.122715 10.524681 11.819566 42 H 9.271598 8.449219 10.384326 9.654694 10.559016 43 H 2.929377 4.299331 4.257792 5.300015 5.282801 44 H 9.813081 8.162682 10.524931 8.998956 10.153817 45 H 1.084255 3.402136 2.131733 3.872936 3.385097 46 H 3.392308 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280792 3.311165 0.000000 34 H 9.882600 2.593376 1.778221 0.000000 35 H 8.298444 3.058451 4.284256 4.731335 0.000000 36 H 10.024455 2.492501 4.744050 4.530421 1.775871 37 H 9.105282 2.474291 4.898212 4.856638 1.774414 38 H 8.657076 4.034873 2.572958 3.479161 3.481824 39 H 10.487250 4.307474 4.508502 4.617100 3.520611 40 H 13.918441 4.511654 6.141412 4.677972 6.461229 41 H 12.964923 5.797733 6.571336 6.157231 5.546259 42 H 11.839297 4.756537 3.631925 2.540548 6.742441 43 H 6.622699 5.156361 4.672044 5.294019 5.938844 44 H 11.139313 6.907506 4.774859 5.187931 7.120435 45 H 4.583610 6.828088 6.012609 7.076993 6.644791 46 H 4.597285 5.590123 4.284293 5.828498 3.961178 47 H 2.675855 8.947502 7.747385 9.089516 8.164026 48 H 2.675816 8.060173 6.518681 8.176646 6.188551 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980326 4.815873 0.000000 39 H 3.153441 4.692157 2.393187 0.000000 40 H 4.969713 6.178749 6.022915 4.948357 0.000000 41 H 4.520738 6.287326 4.733351 2.493877 4.298097 42 H 6.245873 7.042960 4.521948 5.253631 4.319448 43 H 6.830309 5.623530 6.644811 8.319559 9.356134 44 H 7.183502 8.308039 3.708112 4.556705 6.825974 45 H 7.949685 6.654998 7.500373 9.294681 11.201845 46 H 5.632017 5.100481 4.219852 5.944624 9.440909 47 H 9.706860 8.492761 8.836555 10.724859 13.291611 48 H 7.932548 7.349150 6.310269 8.009615 11.864308 41 42 43 44 45 41 H 0.000000 42 H 6.041424 0.000000 43 H 10.463960 7.607150 0.000000 44 H 5.538911 4.166622 9.360795 0.000000 45 H 11.637318 9.365307 2.295162 10.335182 0.000000 46 H 8.426312 7.828677 4.766033 7.323614 4.294959 47 H 13.175716 11.237845 4.714511 11.497739 2.454781 48 H 10.460258 10.015657 6.315947 8.905240 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833801 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973330566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8552172105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3165 2913. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 -0.000003400 -0.000002299 2 9 0.000000401 -0.000002295 -0.000000285 3 9 -0.000000316 0.000002003 0.000000471 4 8 -0.000000402 0.000001562 0.000000650 5 7 0.000000250 -0.000000781 0.000003299 6 7 -0.000000107 -0.000000547 -0.000001550 7 7 -0.000000107 0.000000535 0.000004176 8 7 0.000000204 -0.000000817 0.000005708 9 7 -0.000000378 0.000001969 -0.000000578 10 6 0.000000049 0.000000144 0.000000147 11 6 -0.000000006 -0.000000366 -0.000001761 12 6 0.000000271 -0.000001303 0.000001544 13 6 -0.000000096 0.000000661 0.000000186 14 6 -0.000000277 0.000001183 -0.000003138 15 6 0.000000360 -0.000001218 -0.000001961 16 6 0.000000100 -0.000000532 -0.000000146 17 6 -0.000000394 0.000002409 0.000000632 18 6 0.000000118 -0.000001462 -0.000001825 19 6 0.000000023 -0.000000139 0.000000041 20 6 -0.000000478 0.000002862 0.000000675 21 6 0.000000373 -0.000001718 0.000004226 22 6 0.000000550 -0.000003399 -0.000002118 23 6 -0.000000295 0.000001631 0.000000434 24 6 0.000000145 -0.000000837 -0.000001571 25 6 0.000000180 0.000000648 0.000005670 26 6 0.000000429 -0.000001779 -0.000002030 27 6 -0.000000117 0.000000998 -0.000001048 28 6 0.000000109 -0.000001098 -0.000001910 29 6 -0.000000231 0.000001586 -0.000000468 30 6 -0.000000098 0.000000662 -0.000001098 31 6 -0.000000381 0.000001267 -0.000000716 32 1 0.000000213 -0.000001395 -0.000002169 33 1 0.000000276 -0.000001481 0.000001649 34 1 0.000000468 -0.000002551 0.000001081 35 1 -0.000000441 0.000002174 -0.000002729 36 1 -0.000000381 0.000001765 -0.000003090 37 1 -0.000000234 0.000000698 -0.000004479 38 1 -0.000000276 0.000001827 0.000001916 39 1 -0.000000554 0.000003386 0.000000789 40 1 0.000000205 -0.000001163 -0.000000168 41 1 -0.000000725 0.000004238 0.000000944 42 1 0.000000569 -0.000002855 0.000003799 43 1 0.000000748 -0.000004388 -0.000002325 44 1 -0.000000161 0.000001658 0.000006641 45 1 0.000000487 -0.000003118 -0.000002624 46 1 -0.000000296 0.000001681 -0.000000442 47 1 0.000000260 -0.000001869 -0.000002160 48 1 -0.000000540 0.000002967 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001827 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 0.000000050 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 8.19D-12 DEPred=-1.24D-11 R=-6.62D-01 Trust test=-6.62D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.91402594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72040755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 0.00000 0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 -0.00000 -0.00000 -0.75758 D7 1.35556 0.00000 0.00000 0.00000 0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 0.00000 0.00980 D10 -1.02788 -0.00000 0.00000 -0.00000 -0.00000 -1.02789 D11 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-0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 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=-9.960697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700881 2.596252 2 9 0 -3.549675 -1.000746 1.766270 3 9 0 -6.991790 -0.957076 -1.399293 4 8 0 -0.814824 0.236773 -1.265390 5 7 0 -2.119578 2.019193 0.700774 6 7 0 1.555878 -1.052532 0.249818 7 7 0 -1.849180 2.725834 -0.421469 8 7 0 -3.659169 3.572173 0.623354 9 7 0 8.633505 0.989671 -1.670677 10 6 0 -1.514223 -0.222247 -0.134405 11 6 0 -0.878659 -1.580657 0.289016 12 6 0 -1.367556 0.817611 1.004272 13 6 0 -2.998775 -0.433039 -0.467701 14 6 0 -0.819001 -2.561787 -0.886264 15 6 0 0.489607 -1.408121 0.897899 16 6 0 -3.943030 -0.806593 0.487180 17 6 0 -3.470916 -0.247087 -1.766973 18 6 0 2.659173 -0.984097 1.074750 19 6 0 -5.286095 -0.988991 0.207893 20 6 0 -4.810047 -0.419446 -2.100334 21 6 0 -3.204241 2.529789 1.300477 22 6 0 2.417778 -1.300080 2.383190 23 6 0 -5.695328 -0.787498 -1.100856 24 6 0 3.954254 -0.573955 0.498318 25 6 0 -2.799535 3.644632 -0.422022 26 6 0 5.152425 -0.726664 1.207251 27 6 0 3.990776 -0.017022 -0.785934 28 6 0 6.357909 -0.324135 0.655487 29 6 0 5.190851 0.387010 -1.349290 30 6 0 6.380032 0.235810 -0.627374 31 6 0 7.626268 0.652439 -1.204466 32 1 0 -1.530052 -1.997429 1.061950 33 1 0 -0.313459 1.081790 1.108059 34 1 0 -1.735772 0.429443 1.952770 35 1 0 -0.160518 -2.178906 -1.666707 36 1 0 -1.815208 -2.714693 -1.308027 37 1 0 -0.436360 -3.526942 -0.546324 38 1 0 -1.012987 1.183519 -1.365892 39 1 0 -2.758176 0.034121 -2.532322 40 1 0 -5.982967 -1.275846 0.984913 41 1 0 -5.163924 -0.272659 -3.113430 42 1 0 -3.613666 2.120699 2.212681 43 1 0 3.102710 -1.306882 3.218041 44 1 0 -2.867074 4.390574 -1.200676 45 1 0 5.152888 -1.174230 2.194821 46 1 0 3.064533 0.097267 -1.336290 47 1 0 7.280874 -0.447170 1.210437 48 1 0 5.210544 0.819878 -2.342988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599730 4.266360 6.292703 0.000000 5 N 5.073780 3.507206 6.083331 2.957229 0.000000 6 N 2.560109 5.326254 8.705820 3.094897 4.811219 7 N 5.960531 4.643844 6.400500 2.824450 1.353472 8 N 7.159356 4.714853 5.975915 4.773106 2.188169 9 N 9.347972 12.814220 15.748438 9.486939 11.059497 10 C 3.851017 2.891659 5.669537 1.406764 2.467394 11 C 2.834447 3.106912 6.372567 2.392343 3.829928 12 C 3.663072 2.940868 6.368567 2.407125 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855130 14 C 3.920843 4.114531 6.398564 2.824127 5.019519 15 C 1.745011 4.151604 7.839121 3.014471 4.311981 16 C 5.234334 1.352219 3.588364 3.734406 3.369817 17 C 6.251442 3.613587 3.610516 2.746003 3.612744 18 C 2.534319 6.247261 9.963067 4.362961 5.656507 19 C 6.542722 2.333202 2.343813 4.864702 4.395331 20 C 7.400210 4.108172 2.353828 4.133953 4.586044 21 C 5.943032 3.577844 5.813133 4.189380 1.340465 22 C 1.715536 6.006720 10.147156 5.111141 5.868193 23 C 7.497854 3.587439 1.341132 4.989542 4.889722 24 C 3.981576 7.622257 11.115915 5.148985 6.607332 25 C 7.097807 5.189496 6.301252 4.032846 2.089274 26 C 4.705541 8.724343 12.422927 6.530714 7.789626 27 C 4.968967 8.021213 11.039776 4.836122 6.610060 28 C 6.079533 9.992590 13.521730 7.446642 8.795511 29 C 6.287215 9.382397 12.256663 6.008139 7.765896 30 C 6.759385 10.288716 13.447098 7.223089 8.785658 31 C 8.190408 11.681609 14.707689 8.451539 10.023945 32 H 2.775223 2.359729 6.080347 3.304500 4.075689 33 H 3.334300 3.904266 7.419157 2.568789 2.075252 34 H 3.346359 2.317427 6.386273 3.352883 2.059637 35 H 4.388043 4.965861 6.944829 2.534695 5.202588 36 H 4.787519 3.923939 5.467591 3.116687 5.151466 37 H 3.827488 4.628443 7.092631 3.850434 5.928582 38 H 5.212853 4.584347 6.350539 0.972470 2.488775 39 H 6.458628 4.491695 4.493296 2.328692 3.847237 40 H 6.949122 2.570430 2.608405 5.836231 5.085646 41 H 8.353038 5.191088 2.597650 4.752836 5.391548 42 H 5.823242 3.153854 5.825013 4.845583 2.128019 43 H 2.452409 6.815833 11.105902 6.150699 6.683689 44 H 8.043799 6.191530 6.756485 4.633571 3.130130 45 H 4.439174 8.714835 12.667202 7.041134 8.082010 46 H 4.898317 7.387777 10.111638 3.882511 5.892235 47 H 6.780116 10.858922 14.518251 8.493398 9.731967 48 H 7.108274 9.845918 12.367096 6.148681 8.027049 6 7 8 9 10 6 N 0.000000 7 N 5.130409 0.000000 8 N 6.980268 2.254773 0.000000 9 N 7.612601 10.698666 12.768779 0.000000 10 C 3.203518 2.980904 4.424095 10.334663 0.000000 11 C 2.491470 4.471305 5.864697 10.046305 1.558366 12 C 3.551493 2.430230 3.603360 10.354041 1.549000 13 C 4.652254 3.361873 4.203361 11.780542 1.536038 14 C 3.034565 5.407055 6.926107 10.128081 2.553835 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509521 4.205698 4.390070 12.886122 2.574282 17 C 5.475842 3.643991 4.509528 12.167820 2.548439 18 C 1.379295 6.027231 7.802871 6.864821 4.411316 19 C 6.842396 5.099844 4.860423 14.184476 3.864204 20 C 6.815352 4.634449 4.967497 13.524027 3.842684 21 C 6.049433 2.199937 1.323639 12.301704 3.533943 22 C 2.314179 6.502386 7.985308 7.766084 4.791726 23 C 7.380688 5.253373 5.111318 14.449860 4.328414 24 C 2.458250 6.739025 8.670076 5.389328 5.516183 25 C 6.440834 1.321879 1.355371 11.803489 4.085034 26 C 3.736043 7.974644 9.821666 4.831790 6.818994 27 C 2.841441 6.462289 8.566800 4.832301 5.547218 28 C 4.873872 8.821476 10.748213 3.509339 7.912318 29 C 4.224033 7.476161 9.610381 3.509752 6.841429 30 C 5.069689 8.600148 10.652755 2.595174 7.922885 31 C 6.470819 9.731195 11.799443 1.160001 9.244387 32 H 3.327965 4.961007 5.978793 10.940196 2.140744 33 H 2.964174 2.720437 4.198895 9.368992 2.164732 34 H 3.991398 3.305039 3.917085 10.998415 2.197745 35 H 2.808524 5.334668 7.110545 9.347445 2.830015 36 H 4.068646 5.512393 6.830455 11.091863 2.771329 37 H 3.274990 6.411619 7.883659 10.194430 3.500353 38 H 3.769551 1.992458 4.082284 9.653252 1.934936 39 H 5.247112 3.539392 4.825753 11.464113 2.713513 40 H 7.577891 5.922800 5.388326 15.027507 4.725740 41 H 7.554825 5.217772 5.568714 13.929970 4.711417 42 H 6.375454 3.227746 2.152861 12.897786 3.925031 43 H 3.356744 7.350513 8.732731 7.730680 5.807874 44 H 7.161972 2.101102 2.150413 12.002098 4.923947 45 H 4.091006 8.431158 10.131643 5.633759 7.126145 46 H 2.472613 5.647197 7.818141 5.649925 4.744641 47 H 5.836508 9.802497 11.669803 3.492126 8.900164 48 H 4.856454 7.560727 9.749159 3.492491 7.154464 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526764 2.528182 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495323 0.000000 16 C 3.166830 3.088444 1.393901 3.837527 4.492081 17 C 3.567253 3.638338 1.394849 3.628517 4.912767 18 C 3.672808 4.411991 5.890263 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860637 5.831853 20 C 4.744810 4.797878 2.438521 4.689567 6.168729 21 C 4.829819 2.528380 3.456447 6.032856 5.414214 22 C 3.915454 4.551349 6.182101 4.770531 2.436310 23 C 5.075544 5.073219 2.792477 5.193527 6.529442 24 C 4.941083 5.523957 7.021229 5.352803 3.585983 25 C 5.612396 3.475188 4.082791 6.531284 6.171787 26 C 6.160068 6.703442 8.326688 6.588506 4.722495 27 C 5.226076 5.710794 7.009148 5.442412 4.126577 28 C 7.353983 7.817163 9.424486 7.674120 5.972500 29 C 6.587466 6.981216 8.277659 6.710299 5.511266 30 C 7.538429 7.938884 9.403981 7.727848 6.302862 31 C 8.919136 9.262542 10.705728 9.041851 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184322 2.624641 34 H 2.746493 1.088993 2.863169 4.224694 3.072736 35 H 2.167598 4.191681 3.541379 1.090545 2.755717 36 H 2.171107 4.245502 2.704242 1.092562 3.447522 37 H 2.163665 4.706019 4.018007 1.092473 2.726279 38 H 3.224505 2.424311 2.713551 3.780872 3.754882 39 H 3.755003 3.880101 2.130443 3.634371 4.939087 40 H 5.160537 5.068033 3.424298 5.641055 6.474510 41 H 5.625922 5.705837 3.422496 5.392471 7.024418 42 H 4.988065 2.864141 3.752882 6.272104 5.569387 43 H 4.950297 5.421948 7.181672 5.813770 3.495943 44 H 6.467502 4.458298 4.880763 7.254570 7.021125 45 H 6.338520 6.921057 8.607438 6.861622 4.845916 46 H 4.583209 5.063648 6.148119 4.728099 3.726666 47 H 8.289257 8.742855 10.415734 8.629932 6.866033 48 H 7.054672 7.380755 8.513484 7.064921 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630674 6.796805 0.000000 19 C 1.383869 2.783054 7.992418 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512650 4.146252 6.839443 4.231982 4.779343 22 C 6.655694 7.280752 1.367527 8.011138 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900717 7.769912 1.475711 9.254223 9.142748 25 C 4.684830 4.171944 7.311837 5.296247 4.834834 26 C 9.124264 9.134441 2.510007 10.489529 10.501683 27 C 8.074003 7.529423 2.484058 9.380444 8.907529 28 C 10.313604 10.123242 3.780473 11.671554 11.503342 29 C 9.392821 8.694983 3.763681 10.681038 10.061431 30 C 10.435250 9.928396 4.269682 11.759945 11.305611 31 C 11.783001 11.147782 5.704832 13.092676 12.514529 32 H 2.751529 3.851422 4.310059 3.981735 4.821663 33 H 4.138269 4.472276 3.620158 5.461276 5.724229 34 H 2.923650 4.159917 4.699421 4.202540 5.157464 35 H 4.563975 3.834151 4.110209 5.585835 4.990175 36 H 3.375092 3.006839 5.356554 4.162105 3.855512 37 H 4.556881 4.632058 4.321605 5.525392 5.585751 38 H 3.997446 2.872092 4.913253 5.045398 4.186475 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647530 1.082441 3.409973 41 H 3.839279 2.163303 8.902126 3.399889 1.083115 42 H 3.413923 4.632972 7.091062 4.060341 5.146433 43 H 7.573001 8.317817 2.212377 8.918189 9.575196 44 H 5.569298 4.710968 8.037665 6.064276 5.265057 45 H 9.262123 9.535481 2.740314 10.628008 10.875575 46 H 7.297119 6.558670 2.673346 8.561392 7.928415 47 H 11.252924 11.158225 4.654763 12.618532 12.536041 48 H 9.718188 8.765726 4.630848 10.952553 10.099854 21 22 23 24 25 21 C 0.000000 22 C 6.888197 0.000000 23 C 4.793361 8.844422 0.000000 24 C 7.843515 2.537864 9.783526 0.000000 25 C 2.091330 7.716200 5.337622 8.016057 0.000000 26 C 8.969228 3.031490 11.090753 1.400543 9.219351 27 C 7.912498 3.763496 9.721801 1.400290 7.723242 28 C 9.999780 4.411582 12.189338 2.421708 10.038472 29 C 9.060371 4.946474 10.952172 2.422041 8.678606 30 C 10.041774 5.207870 12.127888 2.794155 9.794217 31 C 11.273824 6.619062 13.399592 4.229327 10.874871 32 H 4.832754 4.221058 4.846771 5.693994 5.970478 33 H 3.238880 3.841733 6.110488 4.618078 3.884570 34 H 2.644492 4.519788 5.146228 5.958073 4.136262 35 H 6.343520 4.880739 5.735009 4.918796 6.513620 36 H 6.019826 5.791751 4.337319 6.413449 6.495762 37 H 6.910559 4.656938 5.955569 5.393413 7.551921 38 H 3.704532 5.656326 5.087187 5.589050 3.184293 39 H 4.595398 7.261739 3.369127 7.389943 4.182208 40 H 4.722686 8.516354 2.161401 9.973855 6.027007 41 H 5.583606 9.420755 2.144272 9.812068 5.308407 42 H 1.080324 6.936073 4.875495 8.214232 3.150689 43 H 7.627236 1.079887 9.814688 2.942652 8.520801 44 H 3.135597 8.553204 5.900967 8.606024 1.080414 45 H 9.184836 2.744476 11.344375 2.162216 9.659727 46 H 7.222688 4.025593 8.807576 2.146609 6.914259 47 H 10.899909 5.074693 13.184829 3.404348 11.001019 48 H 9.327766 5.884770 11.093448 3.405004 8.708083 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527958 8.391102 33 H 5.758145 4.829186 6.832905 6.067842 6.966364 34 H 7.024218 6.363425 8.231555 7.673559 8.518269 35 H 6.212569 4.762641 7.163983 5.943217 7.049104 36 H 7.669862 6.423352 8.738992 7.662057 8.736744 37 H 6.492388 5.654775 7.606866 6.901396 7.786403 38 H 6.948537 5.178349 7.790321 6.254783 7.490013 39 H 8.782984 6.971430 9.664030 8.044322 9.336828 40 H 11.151143 10.207649 12.381902 11.535502 12.558994 41 H 11.193814 9.449398 12.122707 10.524672 11.819557 42 H 9.271608 8.449206 10.384333 9.654679 10.559011 43 H 2.929379 4.299328 4.257792 5.300011 5.282798 44 H 9.813084 8.162660 10.524929 8.998931 10.153803 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280784 3.311165 0.000000 34 H 9.882594 2.593374 1.778220 0.000000 35 H 8.298447 3.058451 4.284257 4.731335 0.000000 36 H 10.024458 2.492503 4.744049 4.530420 1.775871 37 H 9.105292 2.474291 4.898214 4.856638 1.774414 38 H 8.657068 4.034873 2.572960 3.479162 3.481824 39 H 10.487240 4.307467 4.508506 4.617104 3.520598 40 H 13.918439 4.511659 6.141412 4.677973 6.461232 41 H 12.964913 5.797728 6.571341 6.157237 5.546247 42 H 11.839291 4.756533 3.631926 2.540548 6.742439 43 H 6.622695 5.156362 4.672043 5.294020 5.938843 44 H 11.139295 6.907509 4.774857 5.187931 7.120443 45 H 4.583610 6.828085 6.012622 7.077005 6.644777 46 H 4.597284 5.590126 4.284268 5.828480 3.961199 47 H 2.675854 8.947500 7.747392 9.089522 8.164017 48 H 2.675816 8.060177 6.518660 8.176630 6.188568 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815873 0.000000 39 H 3.153422 4.692141 2.393191 0.000000 40 H 4.969716 6.178752 6.022912 4.948357 0.000000 41 H 4.520721 6.287309 4.733353 2.493877 4.298097 42 H 6.245867 7.042956 4.521949 5.253639 4.319435 43 H 6.830310 5.623534 6.644810 8.319553 9.356140 44 H 7.183507 8.308045 3.708118 4.556734 6.825973 45 H 7.949675 6.654985 7.500378 9.294672 11.201852 46 H 5.632032 5.100508 4.219833 5.944613 9.440905 47 H 9.706854 8.492756 8.836557 10.724850 13.291616 48 H 7.932561 7.349175 6.310252 8.009604 11.864303 41 42 43 44 45 41 H 0.000000 42 H 6.041434 0.000000 43 H 10.463957 7.607152 0.000000 44 H 5.538943 4.166622 9.360790 0.000000 45 H 11.637310 9.365327 2.295170 10.335194 0.000000 46 H 8.426303 7.828653 4.766028 7.323581 4.294960 47 H 13.175708 11.237857 4.714513 11.497742 2.454781 48 H 10.460249 10.015634 6.315941 8.905204 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833796 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8973276069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8552117582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3183 2873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2287 1770. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003655 -0.000002325 2 9 0.000000417 -0.000002280 -0.000000440 3 9 -0.000000392 0.000002057 0.000000477 4 8 -0.000000151 0.000001841 0.000000641 5 7 0.000000193 -0.000001029 0.000003186 6 7 0.000000137 -0.000000278 -0.000001729 7 7 0.000000108 0.000000642 0.000004205 8 7 0.000000307 -0.000000635 0.000005777 9 7 -0.000000367 0.000001886 -0.000000558 10 6 -0.000000127 0.000000224 0.000000197 11 6 -0.000000007 -0.000000391 -0.000001835 12 6 0.000000273 -0.000001414 0.000001505 13 6 -0.000000112 0.000000680 0.000000403 14 6 -0.000000256 0.000001175 -0.000003026 15 6 0.000000077 -0.000001250 -0.000001792 16 6 0.000000114 -0.000000599 -0.000000006 17 6 -0.000000454 0.000002434 0.000000526 18 6 0.000000388 -0.000001622 -0.000001784 19 6 -0.000000021 -0.000000198 -0.000000010 20 6 -0.000000521 0.000002946 0.000000684 21 6 0.000000384 -0.000001606 0.000004274 22 6 0.000000476 -0.000003124 -0.000002243 23 6 -0.000000211 0.000001530 0.000000417 24 6 0.000000048 -0.000000785 -0.000001572 25 6 -0.000000132 0.000000465 0.000005509 26 6 0.000000090 -0.000001759 -0.000002037 27 6 -0.000000242 0.000000738 -0.000000621 28 6 0.000000195 -0.000001049 -0.000001639 29 6 -0.000000412 0.000001604 -0.000000750 30 6 -0.000000209 0.000000542 -0.000000958 31 6 0.000000023 0.000001500 -0.000000959 32 1 0.000000191 -0.000001425 -0.000002181 33 1 0.000000306 -0.000001495 0.000001599 34 1 0.000000489 -0.000002615 0.000001121 35 1 -0.000000438 0.000002193 -0.000002755 36 1 -0.000000364 0.000001754 -0.000003066 37 1 -0.000000214 0.000000709 -0.000004453 38 1 -0.000000247 0.000001785 0.000001948 39 1 -0.000000643 0.000003446 0.000000816 40 1 0.000000213 -0.000001188 -0.000000188 41 1 -0.000000713 0.000004286 0.000000982 42 1 0.000000599 -0.000002898 0.000003772 43 1 0.000000682 -0.000004407 -0.000002358 44 1 -0.000000155 0.000001627 0.000006624 45 1 0.000000491 -0.000003023 -0.000002659 46 1 -0.000000290 0.000001596 -0.000000512 47 1 0.000000298 -0.000001795 -0.000002161 48 1 -0.000000486 0.000002862 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000099 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 9.09D-12 DEPred=-9.96D-12 R=-9.13D-01 Trust test=-9.13D-01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.69814568D-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= 2.72040755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -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 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.631235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700882 2.596244 2 9 0 -3.549668 -1.000784 1.766259 3 9 0 -6.991791 -0.957071 -1.399295 4 8 0 -0.814823 0.236793 -1.265384 5 7 0 -2.119590 2.019190 0.700789 6 7 0 1.555882 -1.052524 0.249815 7 7 0 -1.849200 2.725834 -0.421454 8 7 0 -3.659184 3.572167 0.623380 9 7 0 8.633520 0.989630 -1.670687 10 6 0 -1.514225 -0.222240 -0.134405 11 6 0 -0.878655 -1.580652 0.289006 12 6 0 -1.367563 0.817608 1.004281 13 6 0 -2.998775 -0.433035 -0.467703 14 6 0 -0.818991 -2.561771 -0.886282 15 6 0 0.489609 -1.408116 0.897892 16 6 0 -3.943027 -0.806611 0.487173 17 6 0 -3.470921 -0.247060 -1.766970 18 6 0 2.659175 -0.984091 1.074749 19 6 0 -5.286091 -0.989010 0.207886 20 6 0 -4.810052 -0.419418 -2.100332 21 6 0 -3.204250 2.529783 1.300499 22 6 0 2.417776 -1.300074 2.383187 23 6 0 -5.695329 -0.787493 -1.100858 24 6 0 3.954258 -0.573953 0.498319 25 6 0 -2.799558 3.644628 -0.422002 26 6 0 5.152420 -0.726599 1.207281 27 6 0 3.990792 -0.017092 -0.785964 28 6 0 6.357906 -0.324079 0.655515 29 6 0 5.190869 0.386929 -1.349323 30 6 0 6.380041 0.235792 -0.627379 31 6 0 7.626280 0.652409 -1.204474 32 1 0 -1.530048 -1.997433 1.061934 33 1 0 -0.313467 1.081791 1.108070 34 1 0 -1.735778 0.429433 1.952776 35 1 0 -0.160510 -2.178882 -1.666722 36 1 0 -1.815197 -2.714680 -1.308047 37 1 0 -0.436346 -3.526927 -0.546349 38 1 0 -1.012991 1.183539 -1.365878 39 1 0 -2.758186 0.034167 -2.532317 40 1 0 -5.982961 -1.275883 0.984903 41 1 0 -5.163933 -0.272612 -3.113424 42 1 0 -3.613669 2.120690 2.212704 43 1 0 3.102705 -1.306882 3.218042 44 1 0 -2.867104 4.390571 -1.200655 45 1 0 5.152875 -1.174106 2.194877 46 1 0 3.064557 0.097148 -1.336343 47 1 0 7.280863 -0.447066 1.210488 48 1 0 5.210571 0.819740 -2.343045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447629 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599727 4.266360 6.292708 0.000000 5 N 5.073776 3.507219 6.083323 2.957226 0.000000 6 N 2.560109 5.326248 8.705825 3.094900 4.811226 7 N 5.960528 4.643852 6.400485 2.824442 1.353472 8 N 7.159353 4.714875 5.975908 4.773106 2.188169 9 N 9.347975 12.814226 15.748449 9.486950 11.059532 10 C 3.851015 2.891657 5.669537 1.406765 2.467392 11 C 2.834447 3.106901 6.372569 2.392343 3.829927 12 C 3.663068 2.940874 6.368563 2.407123 1.449637 13 C 5.014881 2.369896 4.133600 2.419630 2.855126 14 C 3.920844 4.114517 6.398571 2.824128 5.019517 15 C 1.745011 4.151594 7.839123 3.014470 4.311982 16 C 5.234327 1.352219 3.588365 3.734408 3.369822 17 C 6.251444 3.613587 3.610516 2.746007 3.612730 18 C 2.534319 6.247255 9.963070 4.362963 5.656513 19 C 6.542716 2.333202 2.343813 4.864705 4.395333 20 C 7.400212 4.108172 2.353828 4.133957 4.586030 21 C 5.943028 3.577869 5.813132 4.189381 1.340465 22 C 1.715535 6.006709 10.147156 5.111138 5.868191 23 C 7.497852 3.587439 1.341132 4.989546 4.889715 24 C 3.981577 7.622254 11.115921 5.148989 6.607345 25 C 7.097804 5.189508 6.301234 4.032841 2.089274 26 C 4.705540 8.724332 12.422931 6.530711 7.789609 27 C 4.968970 8.021223 11.039786 4.836139 6.610117 28 C 6.079533 9.992582 13.521735 7.446642 8.795504 29 C 6.287218 9.382408 12.256673 6.008155 7.765954 30 C 6.759387 10.288719 13.447106 7.223097 8.785685 31 C 8.190410 11.681614 14.707698 8.451549 10.023976 32 H 2.775224 2.359713 6.080349 3.304500 4.075689 33 H 3.334297 3.904270 7.419154 2.568786 2.075252 34 H 3.346355 2.317434 6.386269 3.352882 2.059638 35 H 4.388045 4.965850 6.944836 2.534696 5.202586 36 H 4.787519 3.923925 5.467599 3.116690 5.151465 37 H 3.827490 4.628426 7.092640 3.850434 5.928581 38 H 5.212849 4.584351 6.350541 0.972470 2.488771 39 H 6.458635 4.491695 4.493296 2.328698 3.847219 40 H 6.949113 2.570430 2.608405 5.836233 5.085652 41 H 8.353042 5.191087 2.597651 4.752841 5.391530 42 H 5.823236 3.153887 5.825020 4.845585 2.128019 43 H 2.452407 6.815822 11.105900 6.150696 6.683687 44 H 8.043796 6.191540 6.756461 4.633564 3.130130 45 H 4.439172 8.714816 12.667206 7.041127 8.081967 46 H 4.898322 7.387798 10.111650 3.882541 5.892327 47 H 6.780114 10.858908 14.518255 8.493394 9.731944 48 H 7.108278 9.845937 12.367108 6.148704 8.027133 6 7 8 9 10 6 N 0.000000 7 N 5.130416 0.000000 8 N 6.980275 2.254773 0.000000 9 N 7.612600 10.698710 12.768822 0.000000 10 C 3.203521 2.980897 4.424095 10.334675 0.000000 11 C 2.491471 4.471300 5.864699 10.046304 1.558366 12 C 3.551499 2.430230 3.603361 10.354067 1.549000 13 C 4.652258 3.361862 4.203361 11.780553 1.536038 14 C 3.034562 5.407048 6.926109 10.128065 2.553835 15 C 1.297454 4.929527 6.487763 8.869615 2.547015 16 C 5.509520 4.205696 4.390082 12.886131 2.574282 17 C 5.475851 3.643966 4.509514 12.167833 2.548440 18 C 1.379296 6.027239 7.802877 6.864822 4.411319 19 C 6.842396 5.099839 4.860432 14.184485 3.864204 20 C 6.815360 4.634424 4.967480 13.524039 3.842685 21 C 6.049439 2.199936 1.323639 12.301740 3.533945 22 C 2.314179 6.502387 7.985305 7.766088 4.791725 23 C 7.380692 5.253358 5.111314 14.449871 4.328415 24 C 2.458250 6.739043 8.670090 5.389329 5.516189 25 C 6.440841 1.321879 1.355371 11.803537 4.085029 26 C 3.736048 7.974632 9.821644 4.831790 6.818992 27 C 2.841433 6.462354 8.566865 4.832302 5.547236 28 C 4.873875 8.821475 10.748203 3.509340 7.912319 29 C 4.224026 7.476228 9.610450 3.509753 6.841447 30 C 5.069688 8.600181 10.652786 2.595174 7.922894 31 C 6.470818 9.731234 11.799480 1.160002 9.244398 32 H 3.327965 4.961003 5.978796 10.940195 2.140744 33 H 2.964181 2.720440 4.198895 9.369021 2.164731 34 H 3.991403 3.305040 3.917086 10.998438 2.197746 35 H 2.808522 5.334660 7.110545 9.347429 2.830015 36 H 4.068644 5.512385 6.830457 11.091848 2.771330 37 H 3.274984 6.411612 7.883660 10.194404 3.500353 38 H 3.769555 1.992449 4.082282 9.653273 1.934936 39 H 5.247126 3.539360 4.825730 11.464129 2.713515 40 H 7.577888 5.922800 5.388342 15.027515 4.725740 41 H 7.554836 5.217742 5.568689 13.929983 4.711418 42 H 6.375459 3.227746 2.152861 12.897816 3.925036 43 H 3.356744 7.350516 8.732728 7.730689 5.807873 44 H 7.161979 2.101102 2.150413 12.002153 4.923941 45 H 4.091016 8.431119 10.131590 5.633758 7.126137 46 H 2.472598 5.647301 7.818245 5.649925 4.744671 47 H 5.836513 9.802478 11.669772 3.492126 8.900161 48 H 4.856444 7.560825 9.749261 3.492492 7.154488 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900734 3.870976 2.495322 0.000000 16 C 3.166825 3.088446 1.393901 3.837521 4.492077 17 C 3.567260 3.638333 1.394849 3.628531 4.912773 18 C 3.672809 4.411996 5.890265 4.293292 2.217678 19 C 4.447709 4.387822 2.448947 4.860634 5.831850 20 C 4.744816 4.797873 2.438521 4.689580 6.168734 21 C 4.829822 2.528380 3.456451 6.032860 5.414216 22 C 3.915454 4.551346 6.182100 4.770531 2.436309 23 C 5.075546 5.073216 2.792477 5.193532 6.529444 24 C 4.941083 5.523968 7.021234 5.352798 3.585983 25 C 5.612392 3.475188 4.082782 6.531278 6.171787 26 C 6.160073 6.703429 8.326688 6.588521 4.722499 27 C 5.226069 5.710838 7.009162 5.442377 4.126572 28 C 7.353987 7.817158 9.424488 7.674129 5.972503 29 C 6.587459 6.981259 8.277673 6.710265 5.511262 30 C 7.538428 7.938904 9.403990 7.727836 6.302862 31 C 8.919135 9.262565 10.705738 9.041837 7.719960 32 H 1.093361 2.820316 2.635202 2.149331 2.110265 33 H 2.842342 1.091642 3.462461 4.184321 2.624642 34 H 2.746494 1.088993 2.863168 4.224695 3.072737 35 H 2.167598 4.191681 3.541381 1.090545 2.755718 36 H 2.171107 4.245503 2.704245 1.092562 3.447522 37 H 2.163664 4.706018 4.018009 1.092473 2.726277 38 H 3.224505 2.424310 2.713553 3.780873 3.754881 39 H 3.755014 3.880095 2.130444 3.634392 4.939097 40 H 5.160532 5.068035 3.424298 5.641048 6.474505 41 H 5.625930 5.705829 3.422496 5.392488 7.024426 42 H 4.988070 2.864140 3.752891 6.272111 5.569388 43 H 4.950296 5.421945 7.181670 5.813769 3.495942 44 H 6.467496 4.458298 4.880750 7.254561 7.021124 45 H 6.338532 6.921023 8.607435 6.861658 4.845925 46 H 4.583196 5.063721 6.148140 4.728039 3.726658 47 H 8.289264 8.742837 10.415733 8.629952 6.866038 48 H 7.054662 7.380816 8.513503 7.064871 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796813 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135684 2.424647 0.000000 21 C 3.512665 4.146244 6.839447 4.231994 4.779335 22 C 6.655688 7.280755 1.367527 8.011134 8.550965 23 C 2.364904 2.384065 8.635373 1.385964 1.384970 24 C 7.900719 7.769921 1.475711 9.254225 9.142756 25 C 4.684831 4.171918 7.311845 5.296244 4.834806 26 C 9.124260 9.134448 2.510007 10.489527 10.501691 27 C 8.074014 7.529437 2.484058 9.380455 8.907541 28 C 10.313602 10.123251 3.780474 11.671554 11.503350 29 C 9.392833 8.694997 3.763681 10.681049 10.061443 30 C 10.435256 9.928407 4.269683 11.759951 11.305622 31 C 11.783008 11.147794 5.704833 13.092683 12.514541 32 H 2.751522 3.851428 4.310060 3.981730 4.821668 33 H 4.138270 4.472272 3.620164 5.461276 5.724225 34 H 2.923652 4.159913 4.699425 4.202540 5.157459 35 H 4.563971 3.834163 4.110208 5.585833 4.990188 36 H 3.375086 3.006856 5.356553 4.162102 3.855528 37 H 4.556874 4.632072 4.321600 5.525389 5.585766 38 H 3.997450 2.872091 4.913256 5.045402 4.186474 39 H 3.350832 1.082975 6.587532 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163302 8.902135 3.399889 1.083115 42 H 3.413945 4.632972 7.091063 4.060361 5.146432 43 H 7.572995 8.317820 2.212378 8.918182 9.575198 44 H 5.569297 4.710937 8.037675 6.064270 5.265022 45 H 9.262114 9.535487 2.740316 10.628002 10.875583 46 H 7.297138 6.558688 2.673345 8.561408 7.928429 47 H 11.252918 11.158231 4.654763 12.618529 12.536049 48 H 9.718205 8.765742 4.630847 10.952568 10.099867 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793362 8.844421 0.000000 24 C 7.843526 2.537865 9.783532 0.000000 25 C 2.091330 7.716200 5.337606 8.016074 0.000000 26 C 8.969205 3.031486 11.090756 1.400543 9.219335 27 C 7.912555 3.763502 9.721812 1.400289 7.723310 28 C 9.999768 4.411581 12.189343 2.421709 10.038468 29 C 9.060431 4.946480 10.952183 2.422041 8.678678 30 C 10.041800 5.207873 12.127896 2.794156 9.794253 31 C 11.273855 6.619066 13.399602 4.229328 10.874913 32 H 4.832758 4.221058 4.846771 5.693994 5.970475 33 H 3.238878 3.841731 6.110485 4.618091 3.884572 34 H 2.644493 4.519785 5.146225 5.958082 4.136263 35 H 6.343523 4.880740 5.735014 4.918792 6.513614 36 H 6.019831 5.791751 4.337326 6.413445 6.495755 37 H 6.910563 4.656938 5.955576 5.393402 7.551916 38 H 3.704532 5.656323 5.087189 5.589058 3.184287 39 H 4.595384 7.261746 3.369126 7.389957 4.182173 40 H 4.722704 8.516347 2.161401 9.973855 6.027011 41 H 5.583591 9.420760 2.144272 9.812079 5.308369 42 H 1.080324 6.936066 4.875504 8.214239 3.150689 43 H 7.627231 1.079887 9.814686 2.942655 8.520803 44 H 3.135597 8.553205 5.900946 8.606044 1.080414 45 H 9.184784 2.744467 11.344377 2.162216 9.659682 46 H 7.222782 4.025601 8.807590 2.146608 6.914367 47 H 10.899878 5.074689 13.184832 3.404349 11.000995 48 H 9.327855 5.884777 11.093462 3.405004 8.708190 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803787 6.149484 8.073729 7.527952 8.391101 33 H 5.758128 4.829240 6.832898 6.067894 6.966387 34 H 7.024204 6.363465 8.231549 7.673598 8.518287 35 H 6.212587 4.762602 7.163995 5.943180 7.049091 36 H 7.669878 6.423321 8.739002 7.662026 8.736734 37 H 6.492408 5.654724 7.606876 6.901346 7.786382 38 H 6.948530 5.178384 7.790319 6.254818 7.490029 39 H 8.782997 6.971447 9.664044 8.044339 9.336843 40 H 11.151138 10.207657 12.381899 11.535512 12.558998 41 H 11.193825 9.449410 12.122719 10.524684 11.819569 42 H 9.271582 8.449257 10.384317 9.654732 10.559032 43 H 2.929372 4.299339 4.257791 5.300024 5.282806 44 H 9.813070 8.162732 10.524928 8.999010 10.153843 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280810 3.311166 0.000000 34 H 9.882615 2.593376 1.778221 0.000000 35 H 8.298432 3.058451 4.284257 4.731336 0.000000 36 H 10.024445 2.492501 4.744049 4.530421 1.775870 37 H 9.105268 2.474290 4.898213 4.856638 1.774414 38 H 8.657087 4.034873 2.572956 3.479161 3.481825 39 H 10.487255 4.307477 4.508501 4.617100 3.520619 40 H 13.918445 4.511652 6.141413 4.677974 6.461227 41 H 12.964925 5.797736 6.571334 6.157230 5.546264 42 H 11.839316 4.756541 3.631922 2.540548 6.742445 43 H 6.622704 5.156361 4.672042 5.294016 5.938844 44 H 11.139343 6.907504 4.774860 5.187932 7.120434 45 H 4.583610 6.828096 6.012581 7.076970 6.644817 46 H 4.597284 5.590115 4.284358 5.828544 3.961126 47 H 2.675855 8.947506 7.747371 9.089503 8.164041 48 H 2.675816 8.060167 6.518732 8.176686 6.188510 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980325 4.815873 0.000000 39 H 3.153446 4.692163 2.393186 0.000000 40 H 4.969709 6.178743 6.022916 4.948357 0.000000 41 H 4.520742 6.287330 4.733350 2.493876 4.298097 42 H 6.245878 7.042963 4.521949 5.253633 4.319462 43 H 6.830309 5.623532 6.644808 8.319560 9.356131 44 H 7.183496 8.308036 3.708111 4.556692 6.825974 45 H 7.949709 6.655034 7.500358 9.294685 11.201841 46 H 5.631977 5.100424 4.219895 5.944632 9.440920 47 H 9.706874 8.492782 8.836546 10.724863 13.291609 48 H 7.932513 7.349102 6.310304 8.009622 11.864318 41 42 43 44 45 41 H 0.000000 42 H 6.041428 0.000000 43 H 10.463960 7.607143 0.000000 44 H 5.538896 4.166622 9.360794 0.000000 45 H 11.637323 9.365271 2.295146 10.335150 0.000000 46 H 8.426314 7.828739 4.766044 7.323693 4.294959 47 H 13.175720 11.237822 4.714506 11.497721 2.454780 48 H 10.460260 10.015715 6.315957 8.905320 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8969332181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8548173912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000004 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2390 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1461 489. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000003229 -0.000002371 2 9 0.000000344 -0.000002295 -0.000000314 3 9 -0.000000292 0.000001985 0.000000478 4 8 -0.000000518 0.000001402 0.000000566 5 7 0.000000154 -0.000000755 0.000003592 6 7 0.000000004 -0.000000590 -0.000001461 7 7 -0.000000069 0.000000454 0.000003939 8 7 0.000000312 -0.000001150 0.000005592 9 7 -0.000000514 0.000001957 -0.000000545 10 6 0.000000118 0.000000048 0.000000191 11 6 0.000000062 -0.000000354 -0.000001702 12 6 0.000000273 -0.000001223 0.000001478 13 6 -0.000000147 0.000000687 -0.000000129 14 6 -0.000000285 0.000001103 -0.000003262 15 6 0.000000265 -0.000001320 -0.000001885 16 6 0.000000128 -0.000000533 0.000000037 17 6 -0.000000332 0.000002445 0.000000763 18 6 0.000000044 -0.000001322 -0.000001802 19 6 0.000000087 -0.000000125 0.000000086 20 6 -0.000000454 0.000002829 0.000000700 21 6 0.000000337 -0.000001615 0.000004129 22 6 0.000000662 -0.000003537 -0.000002133 23 6 -0.000000331 0.000001685 0.000000366 24 6 0.000000222 -0.000000860 -0.000001531 25 6 0.000000082 0.000000909 0.000005987 26 6 0.000000422 -0.000001761 -0.000002134 27 6 -0.000000109 0.000001086 -0.000001115 28 6 -0.000000035 -0.000001175 -0.000001776 29 6 -0.000000275 0.000001516 -0.000000399 30 6 -0.000000151 0.000000724 -0.000001207 31 6 -0.000000156 0.000001285 -0.000000768 32 1 0.000000244 -0.000001374 -0.000002154 33 1 0.000000336 -0.000001497 0.000001694 34 1 0.000000422 -0.000002525 0.000001045 35 1 -0.000000452 0.000002182 -0.000002696 36 1 -0.000000397 0.000001759 -0.000003077 37 1 -0.000000235 0.000000699 -0.000004495 38 1 -0.000000325 0.000001911 0.000001886 39 1 -0.000000462 0.000003388 0.000000802 40 1 0.000000195 -0.000001173 -0.000000166 41 1 -0.000000756 0.000004230 0.000000939 42 1 0.000000566 -0.000002798 0.000003782 43 1 0.000000779 -0.000004388 -0.000002346 44 1 -0.000000122 0.000001639 0.000006630 45 1 0.000000485 -0.000003137 -0.000002588 46 1 -0.000000282 0.000001677 -0.000000437 47 1 0.000000303 -0.000001861 -0.000002164 48 1 -0.000000521 0.000002996 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000087 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 2.68D-11 DEPred=-6.63D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.35185375D-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= 2.72040759D-03 Quartic linear search produced a step of -0.70653. Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64664 0.00000 -0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 -0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 -0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 0.00000 -0.00000 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 -0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 0.00000 -0.00000 0.00000 1.92106 A15 1.94513 -0.00000 -0.00000 0.00000 -0.00000 1.94513 A16 1.96075 0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 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0.00000 -3.14077 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00673 -0.00000 -0.00000 -0.00000 -0.00000 -0.00673 D85 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D86 -3.12336 -0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13046 -0.00000 -0.00001 -0.00000 -0.00001 3.13045 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92630 0.00000 0.00004 0.00001 0.00006 -2.92625 D90 0.21691 0.00000 0.00004 0.00001 0.00006 0.21697 D91 0.22994 0.00000 0.00004 0.00002 0.00006 0.23000 D92 -2.91003 0.00000 0.00005 0.00002 0.00006 -2.90997 D93 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 -0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 -0.00000 0.00000 -0.00000 3.13285 D106 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D119 3.13382 0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 -0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.422941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763378 -1.700861 2.596252 2 9 0 -3.549669 -1.000770 1.766264 3 9 0 -6.991792 -0.957066 -1.399289 4 8 0 -0.814823 0.236778 -1.265388 5 7 0 -2.119581 2.019188 0.700780 6 7 0 1.555881 -1.052538 0.249814 7 7 0 -1.849185 2.725832 -0.421463 8 7 0 -3.659177 3.572163 0.623360 9 7 0 8.633513 0.989651 -1.670679 10 6 0 -1.514223 -0.222248 -0.134406 11 6 0 -0.878657 -1.580659 0.289011 12 6 0 -1.367557 0.817606 1.004274 13 6 0 -2.998775 -0.433040 -0.467702 14 6 0 -0.818997 -2.561785 -0.886272 15 6 0 0.489608 -1.408121 0.897895 16 6 0 -3.943028 -0.806604 0.487177 17 6 0 -3.470919 -0.247073 -1.766971 18 6 0 2.659173 -0.984090 1.074749 19 6 0 -5.286093 -0.988999 0.207891 20 6 0 -4.810051 -0.419428 -2.100331 21 6 0 -3.204246 2.529780 1.300483 22 6 0 2.417773 -1.300055 2.383192 23 6 0 -5.695330 -0.787491 -1.100854 24 6 0 3.954255 -0.573953 0.498318 25 6 0 -2.799544 3.644625 -0.422015 26 6 0 5.152423 -0.726647 1.207259 27 6 0 3.990782 -0.017040 -0.785943 28 6 0 6.357908 -0.324122 0.655495 29 6 0 5.190859 0.386985 -1.349300 30 6 0 6.380036 0.235801 -0.627375 31 6 0 7.626275 0.652424 -1.204468 32 1 0 -1.530049 -1.997434 1.061943 33 1 0 -0.313461 1.081787 1.108061 34 1 0 -1.735772 0.429436 1.952772 35 1 0 -0.160511 -2.178904 -1.666712 36 1 0 -1.815203 -2.714688 -1.308039 37 1 0 -0.436359 -3.526942 -0.546334 38 1 0 -1.012986 1.183524 -1.365886 39 1 0 -2.758182 0.034144 -2.532319 40 1 0 -5.982963 -1.275863 0.984910 41 1 0 -5.163931 -0.272629 -3.113424 42 1 0 -3.613669 2.120688 2.212687 43 1 0 3.102701 -1.306845 3.218047 44 1 0 -2.867085 4.390568 -1.200669 45 1 0 5.152882 -1.174197 2.194836 46 1 0 3.064541 0.097236 -1.336306 47 1 0 7.280871 -0.447145 1.210452 48 1 0 5.210556 0.819836 -2.343005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599721 4.266360 6.292705 0.000000 5 N 5.073759 3.507215 6.083323 2.957228 0.000000 6 N 2.560109 5.326250 8.705824 3.094901 4.811225 7 N 5.960511 4.643851 6.400491 2.824447 1.353472 8 N 7.159335 4.714864 5.975897 4.773103 2.188169 9 N 9.347972 12.814222 15.748445 9.486946 11.059511 10 C 3.851007 2.891657 5.669537 1.406764 2.467393 11 C 2.834447 3.106904 6.372570 2.392344 3.829928 12 C 3.663053 2.940872 6.368563 2.407124 1.449637 13 C 5.014876 2.369897 4.133600 2.419629 2.855128 14 C 3.920851 4.114521 6.398571 2.824129 5.019519 15 C 1.745011 4.151597 7.839123 3.014470 4.311980 16 C 5.234324 1.352219 3.588364 3.734407 3.369820 17 C 6.251439 3.613587 3.610516 2.746005 3.612734 18 C 2.534319 6.247254 9.963068 4.362959 5.656502 19 C 6.542714 2.333202 2.343813 4.864703 4.395330 20 C 7.400208 4.108172 2.353828 4.133955 4.586033 21 C 5.943011 3.577856 5.813120 4.189379 1.340465 22 C 1.715535 6.006707 10.147153 5.111132 5.868174 23 C 7.497849 3.587439 1.341132 4.989543 4.889715 24 C 3.981576 7.622252 11.115918 5.148985 6.607333 25 C 7.097787 5.189504 6.301235 4.032843 2.089274 26 C 4.705540 8.724336 12.422928 6.530712 7.789619 27 C 4.968967 8.021215 11.039782 4.836128 6.610076 28 C 6.079533 9.992584 13.521733 7.446642 8.795509 29 C 6.287215 9.382400 12.256670 6.008146 7.765915 30 C 6.759385 10.288715 13.447103 7.223093 8.785668 31 C 8.190408 11.681610 14.707695 8.451545 10.023957 32 H 2.775224 2.359718 6.080350 3.304500 4.075688 33 H 3.334280 3.904269 7.419153 2.568787 2.075252 34 H 3.346339 2.317432 6.386270 3.352882 2.059637 35 H 4.388048 4.965855 6.944840 2.534700 5.202590 36 H 4.787527 3.923930 5.467599 3.116685 5.151464 37 H 3.827505 4.628429 7.092637 3.850436 5.928582 38 H 5.212838 4.584350 6.350541 0.972470 2.488773 39 H 6.458628 4.491694 4.493296 2.328694 3.847225 40 H 6.949113 2.570431 2.608404 5.836232 5.085649 41 H 8.353038 5.191088 2.597650 4.752838 5.391534 42 H 5.823221 3.153869 5.825002 4.845582 2.128019 43 H 2.452409 6.815818 11.105896 6.150688 6.683664 44 H 8.043779 6.191537 6.756467 4.633567 3.130130 45 H 4.439173 8.714823 12.667202 7.041130 8.081994 46 H 4.898318 7.387783 10.111645 3.882521 5.892261 47 H 6.780115 10.858914 14.518253 8.493397 9.731960 48 H 7.108275 9.845925 12.367105 6.148691 8.027077 6 7 8 9 10 6 N 0.000000 7 N 5.130415 0.000000 8 N 6.980274 2.254774 0.000000 9 N 7.612601 10.698683 12.768798 0.000000 10 C 3.203521 2.980902 4.424093 10.334669 0.000000 11 C 2.491470 4.471304 5.864696 10.046305 1.558367 12 C 3.551499 2.430230 3.603360 10.354052 1.549000 13 C 4.652257 3.361869 4.203356 11.780548 1.536038 14 C 3.034562 5.407053 6.926105 10.128077 2.553835 15 C 1.297454 4.929526 6.487759 8.869615 2.547014 16 C 5.509521 4.205699 4.390070 12.886126 2.574282 17 C 5.475849 3.643978 4.509511 12.167828 2.548439 18 C 1.379295 6.027226 7.802868 6.864821 4.411314 19 C 6.842397 5.099842 4.860419 14.184481 3.864204 20 C 6.815358 4.634435 4.967475 13.524035 3.842684 21 C 6.049439 2.199937 1.323639 12.301721 3.533942 22 C 2.314179 6.502367 7.985289 7.766084 4.791718 23 C 7.380692 5.253365 5.111303 14.449867 4.328415 24 C 2.458250 6.739027 8.670078 5.389328 5.516184 25 C 6.440840 1.321879 1.355371 11.803510 4.085031 26 C 3.736043 7.974638 9.821660 4.831790 6.818992 27 C 2.841441 6.462306 8.566819 4.832301 5.547224 28 C 4.873872 8.821476 10.748212 3.509340 7.912318 29 C 4.224032 7.476182 9.610405 3.509752 6.841437 30 C 5.069689 8.600159 10.652768 2.595174 7.922889 31 C 6.470820 9.731210 11.799460 1.160001 9.244392 32 H 3.327965 4.961005 5.978792 10.940197 2.140744 33 H 2.964181 2.720437 4.198896 9.369003 2.164732 34 H 3.991403 3.305040 3.917085 10.998423 2.197746 35 H 2.808518 5.334669 7.110546 9.347439 2.830018 36 H 4.068643 5.512388 6.830450 11.091857 2.771328 37 H 3.274989 6.411618 7.883656 10.194427 3.500354 38 H 3.769554 1.992454 4.082281 9.653260 1.934936 39 H 5.247122 3.539375 4.825731 11.464124 2.713514 40 H 7.577891 5.922801 5.388327 15.027511 4.725740 41 H 7.554834 5.217755 5.568686 13.929980 4.711417 42 H 6.375460 3.227746 2.152861 12.897800 3.925031 43 H 3.356744 7.350489 8.732704 7.730680 5.807864 44 H 7.161978 2.101102 2.150413 12.002121 4.923944 45 H 4.091006 8.431144 10.131627 5.633759 7.126140 46 H 2.472612 5.647225 7.818171 5.649925 4.744652 47 H 5.836508 9.802492 11.669797 3.492126 8.900163 48 H 4.856453 7.560759 9.749194 3.492491 7.154474 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526766 2.528181 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495323 0.000000 16 C 3.166828 3.088445 1.393901 3.837524 4.492079 17 C 3.567259 3.638334 1.394849 3.628528 4.912771 18 C 3.672808 4.411987 5.890262 4.293296 2.217677 19 C 4.447711 4.387820 2.448947 4.860637 5.831851 20 C 4.744815 4.797874 2.438521 4.689579 6.168733 21 C 4.829819 2.528380 3.456443 6.032856 5.414213 22 C 3.915454 4.551332 6.182095 4.770538 2.436309 23 C 5.075547 5.073216 2.792477 5.193533 6.529444 24 C 4.941083 5.523958 7.021230 5.352803 3.585984 25 C 5.612394 3.475187 4.082785 6.531281 6.171785 26 C 6.160068 6.703437 8.326688 6.588510 4.722495 27 C 5.226075 5.710807 7.009154 5.442404 4.126577 28 C 7.353983 7.817161 9.424487 7.674122 5.972500 29 C 6.587466 6.981230 8.277665 6.710291 5.511266 30 C 7.538429 7.938891 9.403985 7.727846 6.302863 31 C 8.919137 9.262551 10.705734 9.041847 7.719961 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184322 2.624639 34 H 2.746494 1.088993 2.863168 4.224695 3.072735 35 H 2.167598 4.191682 3.541385 1.090545 2.755716 36 H 2.171107 4.245501 2.704242 1.092562 3.447523 37 H 2.163665 4.706019 4.018008 1.092473 2.726282 38 H 3.224506 2.424309 2.713553 3.780874 3.754879 39 H 3.755011 3.880096 2.130443 3.634386 4.939093 40 H 5.160535 5.068033 3.424298 5.641052 6.474507 41 H 5.625930 5.705831 3.422496 5.392486 7.024424 42 H 4.988065 2.864141 3.752880 6.272105 5.569386 43 H 4.950297 5.421927 7.181664 5.813779 3.495943 44 H 6.467499 4.458297 4.880755 7.254566 7.021122 45 H 6.338521 6.921044 8.607435 6.861630 4.845916 46 H 4.583208 5.063669 6.148127 4.728086 3.726666 47 H 8.289258 8.742849 10.415734 8.629937 6.866034 48 H 7.054672 7.380776 8.513493 7.064909 6.144475 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630671 6.796808 0.000000 19 C 1.383869 2.783054 7.992416 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512652 4.146239 6.839439 4.231980 4.779328 22 C 6.655685 7.280750 1.367527 8.011132 8.550960 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900717 7.769916 1.475711 9.254222 9.142752 25 C 4.684829 4.171926 7.311833 5.296242 4.834812 26 C 9.124261 9.134444 2.510006 10.489527 10.501687 27 C 8.074006 7.529430 2.484058 9.380448 8.907536 28 C 10.313603 10.123247 3.780473 11.671554 11.503347 29 C 9.392826 8.694991 3.763681 10.681043 10.061439 30 C 10.435252 9.928402 4.269682 11.759948 11.305618 31 C 11.783004 11.147790 5.704832 13.092680 12.514537 32 H 2.751526 3.851427 4.310060 3.981734 4.821668 33 H 4.138269 4.472273 3.620153 5.461275 5.724225 34 H 2.923651 4.159914 4.699417 4.202539 5.157461 35 H 4.563976 3.834166 4.110208 5.585839 4.990191 36 H 3.375089 3.006849 5.356555 4.162106 3.855524 37 H 4.556875 4.632068 4.321612 5.525389 5.585761 38 H 3.997449 2.872092 4.913248 5.045401 4.186475 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647527 1.082441 3.409973 41 H 3.839279 2.163303 8.902131 3.399889 1.083115 42 H 3.413927 4.632963 7.091058 4.060340 5.146420 43 H 7.572990 8.317813 2.212377 8.918179 9.575192 44 H 5.569297 4.710947 8.037662 6.064271 5.265033 45 H 9.262117 9.535483 2.740314 10.628003 10.875577 46 H 7.297126 6.558679 2.673346 8.561398 7.928423 47 H 11.252921 11.158229 4.654763 12.618530 12.536046 48 H 9.718196 8.765735 4.630848 10.952561 10.099863 21 22 23 24 25 21 C 0.000000 22 C 6.888178 0.000000 23 C 4.793350 8.844418 0.000000 24 C 7.843517 2.537864 9.783529 0.000000 25 C 2.091330 7.716181 5.337607 8.016060 0.000000 26 C 8.969221 3.031489 11.090754 1.400543 9.219346 27 C 7.912515 3.763496 9.721807 1.400290 7.723261 28 C 9.999778 4.411581 12.189340 2.421708 10.038472 29 C 9.060392 4.946474 10.952178 2.422041 8.678629 30 C 10.041785 5.207870 12.127893 2.794155 9.794230 31 C 11.273838 6.619062 13.399598 4.229327 10.874888 32 H 4.832753 4.221059 4.846773 5.693994 5.970475 33 H 3.238881 3.841714 6.110484 4.618079 3.884570 34 H 2.644493 4.519772 5.146225 5.958073 4.136263 35 H 6.343522 4.880742 5.735019 4.918793 6.513621 36 H 6.019823 5.791757 4.337326 6.413448 6.495755 37 H 6.910558 4.656954 5.955573 5.393416 7.551918 38 H 3.704530 5.656311 5.087188 5.589048 3.184289 39 H 4.595383 7.261738 3.369126 7.389949 4.182184 40 H 4.722688 8.516346 2.161401 9.973854 6.027007 41 H 5.583586 9.420755 2.144272 9.812074 5.308379 42 H 1.080324 6.936054 4.875487 8.214233 3.150689 43 H 7.627210 1.079887 9.814682 2.942652 8.520775 44 H 3.135597 8.553185 5.900951 8.606027 1.080413 45 H 9.184820 2.744475 11.344374 2.162216 9.659713 46 H 7.222715 4.025593 8.807583 2.146609 6.914289 47 H 10.899902 5.074692 13.184830 3.404348 11.001013 48 H 9.327797 5.884770 11.093456 3.405004 8.708119 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803782 6.149489 8.073726 7.527958 8.391102 33 H 5.758138 4.829200 6.832903 6.067858 6.966372 34 H 7.024212 6.363436 8.231552 7.673571 8.518275 35 H 6.212570 4.762630 7.163983 5.943205 7.049098 36 H 7.669865 6.423344 8.738994 7.662047 8.736740 37 H 6.492398 5.654768 7.606873 6.901388 7.786402 38 H 6.948532 5.178357 7.790318 6.254793 7.490017 39 H 8.782991 6.971439 9.664037 8.044332 9.336836 40 H 11.151139 10.207652 12.381900 11.535506 12.558995 41 H 11.193820 9.449406 12.122714 10.524680 11.819566 42 H 9.271601 8.449221 10.384330 9.654698 10.559020 43 H 2.929378 4.299328 4.257791 5.300012 5.282798 44 H 9.813079 8.162680 10.524930 8.998957 10.153818 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280794 3.311165 0.000000 34 H 9.882602 2.593375 1.778220 0.000000 35 H 8.298441 3.058451 4.284258 4.731337 0.000000 36 H 10.024454 2.492504 4.744048 4.530420 1.775871 37 H 9.105290 2.474289 4.898215 4.856637 1.774414 38 H 8.657075 4.034873 2.572955 3.479160 3.481829 39 H 10.487249 4.307474 4.508502 4.617101 3.520618 40 H 13.918442 4.511656 6.141412 4.677973 6.461234 41 H 12.964922 5.797735 6.571335 6.157232 5.546267 42 H 11.839303 4.756534 3.631927 2.540549 6.742442 43 H 6.622696 5.156363 4.672019 5.293998 5.938848 44 H 11.139315 6.907506 4.774858 5.187931 7.120442 45 H 4.583611 6.828085 6.012608 7.076991 6.644783 46 H 4.597285 5.590126 4.284293 5.828499 3.961180 47 H 2.675855 8.947501 7.747386 9.089515 8.164020 48 H 2.675816 8.060176 6.518683 8.176649 6.188552 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815875 0.000000 39 H 3.153435 4.692156 2.393189 0.000000 40 H 4.969715 6.178745 6.022915 4.948357 0.000000 41 H 4.520736 6.287324 4.733352 2.493877 4.298097 42 H 6.245867 7.042956 4.521948 5.253628 4.319439 43 H 6.830318 5.623552 6.644792 8.319550 9.356130 44 H 7.183498 8.308041 3.708114 4.556707 6.825972 45 H 7.949683 6.655001 7.500368 9.294677 11.201845 46 H 5.632017 5.100493 4.219849 5.944622 9.440911 47 H 9.706858 8.492767 8.836552 10.724857 13.291612 48 H 7.932547 7.349160 6.310270 8.009615 11.864310 41 42 43 44 45 41 H 0.000000 42 H 6.041418 0.000000 43 H 10.463954 7.607126 0.000000 44 H 5.538911 4.166622 9.360765 0.000000 45 H 11.637315 9.365309 2.295169 10.335180 0.000000 46 H 8.426311 7.828678 4.766029 7.323611 4.294959 47 H 13.175715 11.237849 4.714512 11.497738 2.454781 48 H 10.460258 10.015662 6.315942 8.905242 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833806 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8978572916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8557414206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000618 -0.000003514 -0.000002257 2 9 0.000000372 -0.000002213 -0.000000345 3 9 -0.000000384 0.000001997 0.000000447 4 8 -0.000000238 0.000001586 0.000000623 5 7 0.000000093 -0.000000937 0.000003260 6 7 -0.000000127 -0.000000212 -0.000001642 7 7 -0.000000141 0.000000572 0.000004323 8 7 0.000000273 -0.000000710 0.000005707 9 7 -0.000000377 0.000001916 -0.000000570 10 6 -0.000000070 0.000000289 0.000000200 11 6 0.000000029 -0.000000428 -0.000001802 12 6 0.000000350 -0.000001302 0.000001572 13 6 -0.000000108 0.000000638 0.000000380 14 6 -0.000000265 0.000001261 -0.000003038 15 6 0.000000200 -0.000001092 -0.000001953 16 6 0.000000207 -0.000000592 -0.000000170 17 6 -0.000000419 0.000002447 0.000000595 18 6 0.000000295 -0.000001497 -0.000001754 19 6 -0.000000052 -0.000000149 -0.000000018 20 6 -0.000000458 0.000002873 0.000000648 21 6 0.000000546 -0.000001746 0.000004299 22 6 0.000000537 -0.000003516 -0.000002238 23 6 -0.000000224 0.000001564 0.000000521 24 6 0.000000105 -0.000000839 -0.000001600 25 6 0.000000060 0.000000686 0.000005435 26 6 0.000000210 -0.000001618 -0.000001985 27 6 -0.000000140 0.000000673 -0.000000821 28 6 0.000000196 -0.000001130 -0.000001902 29 6 -0.000000268 0.000001696 -0.000000587 30 6 -0.000000181 0.000000572 -0.000000982 31 6 -0.000000205 0.000001387 -0.000000837 32 1 0.000000183 -0.000001452 -0.000002179 33 1 0.000000293 -0.000001487 0.000001672 34 1 0.000000445 -0.000002598 0.000001074 35 1 -0.000000461 0.000002192 -0.000002775 36 1 -0.000000374 0.000001729 -0.000003060 37 1 -0.000000185 0.000000709 -0.000004479 38 1 -0.000000300 0.000001791 0.000001909 39 1 -0.000000588 0.000003408 0.000000801 40 1 0.000000217 -0.000001160 -0.000000174 41 1 -0.000000711 0.000004222 0.000000958 42 1 0.000000566 -0.000002923 0.000003740 43 1 0.000000729 -0.000004451 -0.000002342 44 1 -0.000000163 0.000001672 0.000006615 45 1 0.000000490 -0.000003104 -0.000002633 46 1 -0.000000333 0.000001712 -0.000000469 47 1 0.000000274 -0.000001872 -0.000002188 48 1 -0.000000515 0.000002952 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006615 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000081 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -2.50D-11 DEPred=-9.42D-12 R= 2.65D+00 Trust test= 2.65D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.24112098D-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= 2.72040748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 -0.00000 0.00000 0.00000 0.00000 2.18404 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13888 -0.00000 0.00000 -0.00002 -0.00002 3.13886 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84333 -0.00000 0.00000 -0.00001 -0.00001 -2.84334 D6 -0.75757 0.00000 0.00000 -0.00001 -0.00001 -0.75758 D7 1.35557 0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 0.00000 0.00000 0.00001 0.00001 3.03746 D9 0.00980 0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.555262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700879 2.596249 2 9 0 -3.549681 -1.000739 1.766269 3 9 0 -6.991782 -0.957105 -1.399311 4 8 0 -0.814826 0.236796 -1.265381 5 7 0 -2.119595 2.019199 0.700787 6 7 0 1.555881 -1.052516 0.249819 7 7 0 -1.849202 2.725845 -0.421454 8 7 0 -3.659190 3.572176 0.623376 9 7 0 8.633519 0.989630 -1.670690 10 6 0 -1.514226 -0.222233 -0.134401 11 6 0 -0.878657 -1.580643 0.289015 12 6 0 -1.367566 0.817620 1.004281 13 6 0 -2.998775 -0.433033 -0.467701 14 6 0 -0.818994 -2.561767 -0.886269 15 6 0 0.489609 -1.408106 0.897899 16 6 0 -3.943032 -0.806592 0.487176 17 6 0 -3.470912 -0.247087 -1.766976 18 6 0 2.659177 -0.984092 1.074750 19 6 0 -5.286094 -0.989001 0.207883 20 6 0 -4.810040 -0.419459 -2.100343 21 6 0 -3.204257 2.529791 1.300495 22 6 0 2.417782 -1.300082 2.383187 23 6 0 -5.695323 -0.787515 -1.100868 24 6 0 3.954259 -0.573955 0.498318 25 6 0 -2.799560 3.644639 -0.422003 26 6 0 5.152427 -0.726646 1.207260 27 6 0 3.990787 -0.017049 -0.785946 28 6 0 6.357913 -0.324126 0.655493 29 6 0 5.190863 0.386973 -1.349305 30 6 0 6.380041 0.235790 -0.627381 31 6 0 7.626280 0.652408 -1.204477 32 1 0 -1.530048 -1.997421 1.061946 33 1 0 -0.313471 1.081805 1.108070 34 1 0 -1.735780 0.429447 1.952778 35 1 0 -0.160520 -2.178876 -1.666715 36 1 0 -1.815201 -2.714682 -1.308028 37 1 0 -0.436341 -3.526919 -0.546336 38 1 0 -1.012997 1.183540 -1.365882 39 1 0 -2.758172 0.034125 -2.532323 40 1 0 -5.982968 -1.275860 0.984902 41 1 0 -5.163914 -0.272677 -3.113441 42 1 0 -3.613679 2.120695 2.212698 43 1 0 3.102714 -1.306895 3.218039 44 1 0 -2.867104 4.390584 -1.200654 45 1 0 5.152887 -1.174189 2.194840 46 1 0 3.064546 0.097226 -1.336309 47 1 0 7.280875 -0.447148 1.210450 48 1 0 5.210560 0.819820 -2.343012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447652 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599731 4.266360 6.292704 0.000000 5 N 5.073788 3.507196 6.083338 2.957229 0.000000 6 N 2.560109 5.326262 8.705818 3.094900 4.811229 7 N 5.960539 4.643833 6.400504 2.824449 1.353472 8 N 7.159365 4.714843 5.975937 4.773109 2.188169 9 N 9.347974 12.814235 15.748443 9.486952 11.059538 10 C 3.851020 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106918 6.372562 2.392343 3.829927 12 C 3.663079 2.940864 6.368572 2.407124 1.449637 13 C 5.014886 2.369896 4.133600 2.419628 2.855130 14 C 3.920840 4.114537 6.398552 2.824127 5.019517 15 C 1.745011 4.151612 7.839118 3.014470 4.311985 16 C 5.234339 1.352219 3.588365 3.734406 3.369814 17 C 6.251442 3.613587 3.610516 2.746004 3.612751 18 C 2.534319 6.247272 9.963068 4.362966 5.656524 19 C 6.542726 2.333202 2.343813 4.864702 4.395332 20 C 7.400209 4.108172 2.353828 4.133953 4.586053 21 C 5.943040 3.577835 5.813152 4.189383 1.340465 22 C 1.715535 6.006730 10.147158 5.111144 5.868209 23 C 7.497855 3.587439 1.341132 4.989542 4.889728 24 C 3.981576 7.622268 11.115917 5.148992 6.607355 25 C 7.097816 5.189485 6.301263 4.032847 2.089274 26 C 4.705541 8.724352 12.422928 6.530718 7.789640 27 C 4.968968 8.021228 11.039780 4.836135 6.610101 28 C 6.079533 9.992600 13.521732 7.446648 8.795531 29 C 6.287216 9.382413 12.256667 6.008153 7.765941 30 C 6.759386 10.288730 13.447102 7.223099 8.785692 31 C 8.190409 11.681624 14.707693 8.451551 10.023982 32 H 2.775223 2.359738 6.080343 3.304500 4.075688 33 H 3.334310 3.904264 7.419162 2.568788 2.075252 34 H 3.346367 2.317424 6.386280 3.352882 2.059637 35 H 4.388046 4.965864 6.944809 2.534690 5.202583 36 H 4.787514 3.923942 5.467577 3.116696 5.151468 37 H 3.827480 4.628457 7.092624 3.850431 5.928582 38 H 5.212858 4.584344 6.350540 0.972470 2.488776 39 H 6.458627 4.491695 4.493296 2.328693 3.847246 40 H 6.949127 2.570430 2.608405 5.836231 5.085645 41 H 8.353035 5.191087 2.597651 4.752836 5.391559 42 H 5.823249 3.153846 5.825035 4.845585 2.128019 43 H 2.452408 6.815845 11.105905 6.150704 6.683709 44 H 8.043808 6.191519 6.756494 4.633572 3.130130 45 H 4.439173 8.714841 12.667203 7.041137 8.082012 46 H 4.898320 7.387795 10.111643 3.882530 5.892288 47 H 6.780115 10.858930 14.518253 8.493403 9.731981 48 H 7.108276 9.845936 12.367101 6.148697 8.027104 6 7 8 9 10 6 N 0.000000 7 N 5.130420 0.000000 8 N 6.980277 2.254773 0.000000 9 N 7.612600 10.698714 12.768828 0.000000 10 C 3.203522 2.980901 4.424097 10.334676 0.000000 11 C 2.491471 4.471304 5.864699 10.046304 1.558366 12 C 3.551501 2.430230 3.603360 10.354070 1.549000 13 C 4.652256 3.361869 4.203367 11.780553 1.536038 14 C 3.034561 5.407052 6.926109 10.128067 2.553835 15 C 1.297454 4.929531 6.487765 8.869614 2.547016 16 C 5.509524 4.205692 4.390071 12.886134 2.574282 17 C 5.475840 3.643995 4.509546 12.167826 2.548439 18 C 1.379296 6.027250 7.802889 6.864822 4.411323 19 C 6.842398 5.099840 4.860431 14.184486 3.864205 20 C 6.815348 4.634454 4.967520 13.524031 3.842684 21 C 6.049442 2.199936 1.323639 12.301747 3.533945 22 C 2.314179 6.502403 7.985325 7.766086 4.791732 23 C 7.380687 5.253375 5.111337 14.449867 4.328415 24 C 2.458250 6.739052 8.670101 5.389329 5.516192 25 C 6.440844 1.321879 1.355371 11.803541 4.085034 26 C 3.736045 7.974661 9.821679 4.831790 6.819000 27 C 2.841438 6.462336 8.566846 4.832302 5.547232 28 C 4.873873 8.821501 10.748235 3.509340 7.912325 29 C 4.224030 7.476212 9.610433 3.509752 6.841444 30 C 5.069688 8.600188 10.652794 2.595174 7.922896 31 C 6.470819 9.731240 11.799488 1.160001 9.244399 32 H 3.327965 4.961005 5.978795 10.940195 2.140744 33 H 2.964185 2.720438 4.198894 9.369025 2.164732 34 H 3.991405 3.305039 3.917085 10.998440 2.197746 35 H 2.808526 5.334661 7.110542 9.347436 2.830011 36 H 4.068646 5.512395 6.830461 11.091853 2.771333 37 H 3.274977 6.411616 7.883662 10.194397 3.500353 38 H 3.769558 1.992457 4.082287 9.653278 1.934936 39 H 5.247109 3.539400 4.825772 11.464119 2.713513 40 H 7.577893 5.922795 5.388330 15.027518 4.725740 41 H 7.554820 5.217781 5.568742 13.929971 4.711417 42 H 6.375461 3.227746 2.152861 12.897824 3.925033 43 H 3.356744 7.350536 8.732752 7.730685 5.807881 44 H 7.161983 2.101103 2.150413 12.002156 4.923947 45 H 4.091011 8.431163 10.131642 5.633758 7.126148 46 H 2.472606 5.647257 7.818200 5.649925 4.744660 47 H 5.836510 9.802515 11.669817 3.492126 8.900170 48 H 4.856449 7.560791 9.749224 3.492492 7.154481 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526763 2.528183 0.000000 14 C 1.532141 3.910929 3.075411 0.000000 15 C 1.507534 2.900736 3.870976 2.495321 0.000000 16 C 3.166831 3.088444 1.393900 3.837526 4.492084 17 C 3.567248 3.638342 1.394849 3.628506 4.912764 18 C 3.672808 4.412005 5.890267 4.293289 2.217677 19 C 4.447710 4.387823 2.448947 4.860632 5.831853 20 C 4.744803 4.797884 2.438521 4.689553 6.168724 21 C 4.829821 2.528380 3.456453 6.032858 5.414218 22 C 3.915454 4.551362 6.182106 4.770525 2.436309 23 C 5.075540 5.073223 2.792477 5.193516 6.529440 24 C 4.941083 5.523975 7.021235 5.352795 3.585983 25 C 5.612396 3.475188 4.082792 6.531283 6.171791 26 C 6.160070 6.703452 8.326693 6.588505 4.722496 27 C 5.226073 5.710825 7.009158 5.442393 4.126575 28 C 7.353984 7.817177 9.424492 7.674116 5.972501 29 C 6.587464 6.981248 8.277670 6.710280 5.511264 30 C 7.538429 7.938908 9.403990 7.727837 6.302862 31 C 8.919136 9.262568 10.705738 9.041838 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842343 1.091642 3.462463 4.184323 2.624646 34 H 2.746494 1.088993 2.863171 4.224694 3.072739 35 H 2.167598 4.191679 3.541369 1.090545 2.755720 36 H 2.171107 4.245505 2.704241 1.092562 3.447521 37 H 2.163665 4.706018 4.018007 1.092473 2.726273 38 H 3.224505 2.424312 2.713550 3.780871 3.754884 39 H 3.754997 3.880106 2.130443 3.634358 4.939082 40 H 5.160537 5.068034 3.424298 5.641052 6.474512 41 H 5.625914 5.705843 3.422496 5.392454 7.024412 42 H 4.988066 2.864140 3.752888 6.272105 5.569390 43 H 4.950296 5.421964 7.181678 5.813763 3.495943 44 H 6.467502 4.458299 4.880762 7.254569 7.021129 45 H 6.338525 6.921058 8.607441 6.861630 4.845920 46 H 4.583205 5.063689 6.148131 4.728072 3.726662 47 H 8.289259 8.742864 10.415739 8.629932 6.866035 48 H 7.054669 7.380794 8.513496 7.064896 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630680 6.796807 0.000000 19 C 1.383869 2.783054 7.992423 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512652 4.146267 6.839458 4.231990 4.779363 22 C 6.655700 7.280753 1.367527 8.011144 8.550962 23 C 2.364904 2.384065 8.635371 1.385963 1.384970 24 C 7.900725 7.769914 1.475711 9.254228 9.142749 25 C 4.684826 4.171955 7.311856 5.296247 4.834848 26 C 9.124270 9.134443 2.510007 10.489534 10.501684 27 C 8.074014 7.529428 2.484058 9.380453 8.907532 28 C 10.313611 10.123245 3.780473 11.671560 11.503343 29 C 9.392833 8.694989 3.763681 10.681048 10.061435 30 C 10.435260 9.928401 4.269683 11.759953 11.305614 31 C 11.783011 11.147788 5.704833 13.092685 12.514533 32 H 2.751531 3.851418 4.310059 3.981735 4.821658 33 H 4.138269 4.472279 3.620176 5.461278 5.724233 34 H 2.923652 4.159922 4.699433 4.202545 5.157471 35 H 4.563969 3.834131 4.110210 5.585824 4.990153 36 H 3.375090 3.006832 5.356551 4.162098 3.855499 37 H 4.556886 4.632049 4.321588 5.525394 5.585740 38 H 3.997444 2.872094 4.913265 5.045397 4.186476 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647536 1.082441 3.409973 41 H 3.839279 2.163302 8.902124 3.399889 1.083115 42 H 3.413928 4.632988 7.091075 4.060353 5.146453 43 H 7.573009 8.317820 2.212378 8.918195 9.575198 44 H 5.569293 4.710977 8.037685 6.064275 5.265069 45 H 9.262127 9.535482 2.740315 10.628011 10.875575 46 H 7.297132 6.558677 2.673346 8.561402 7.928419 47 H 11.252930 11.158227 4.654763 12.618537 12.536043 48 H 9.718201 8.765733 4.630847 10.952564 10.099858 21 22 23 24 25 21 C 0.000000 22 C 6.888212 0.000000 23 C 4.793378 8.844424 0.000000 24 C 7.843538 2.537865 9.783529 0.000000 25 C 2.091331 7.716218 5.337630 8.016084 0.000000 26 C 8.969239 3.031488 11.090755 1.400543 9.219367 27 C 7.912539 3.763499 9.721806 1.400290 7.723291 28 C 9.999798 4.411582 12.189341 2.421708 10.038497 29 C 9.060417 4.946477 10.952178 2.422041 8.678660 30 C 10.041809 5.207872 12.127893 2.794155 9.794259 31 C 11.273863 6.619064 13.399598 4.229328 10.874919 32 H 4.832755 4.221057 4.846767 5.693993 5.970478 33 H 3.238879 3.841751 6.110491 4.618101 3.884570 34 H 2.644493 4.519801 5.146234 5.958089 4.136263 35 H 6.343517 4.880740 5.734991 4.918795 6.513615 36 H 6.019831 5.791745 4.337307 6.413444 6.495766 37 H 6.910562 4.656922 5.955563 5.393390 7.551921 38 H 3.704535 5.656336 5.087187 5.589066 3.184294 39 H 4.595414 7.261739 3.369126 7.389944 4.182222 40 H 4.722691 8.516360 2.161401 9.973862 6.027004 41 H 5.583629 9.420753 2.144273 9.812066 5.308425 42 H 1.080324 6.936087 4.875515 8.214252 3.150689 43 H 7.627255 1.079887 9.814692 2.942654 8.520824 44 H 3.135597 8.553222 5.900974 8.606053 1.080414 45 H 9.184834 2.744472 11.344376 2.162216 9.659730 46 H 7.222742 4.025597 8.807583 2.146609 6.914321 47 H 10.899921 5.074691 13.184831 3.404349 11.001036 48 H 9.327823 5.884773 11.093455 3.405004 8.708152 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399914 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803783 6.149487 8.073726 7.527956 8.391101 33 H 5.758157 4.829224 6.832922 6.067881 6.966393 34 H 7.024226 6.363453 8.231567 7.673588 8.518291 35 H 6.212577 4.762625 7.163987 5.943200 7.049097 36 H 7.669864 6.423339 8.738991 7.662043 8.736737 37 H 6.492377 5.654737 7.606849 6.901357 7.786374 38 H 6.948548 5.178377 7.790335 6.254812 7.490035 39 H 8.782986 6.971434 9.664032 8.044327 9.336831 40 H 11.151148 10.207658 12.381908 11.535512 12.559002 41 H 11.193813 9.449398 12.122706 10.524672 11.819557 42 H 9.271617 8.449243 10.384348 9.654720 10.559042 43 H 2.929376 4.299333 4.257792 5.300017 5.282802 44 H 9.813102 8.162712 10.524956 8.998990 10.153849 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280815 3.311166 0.000000 34 H 9.882618 2.593375 1.778220 0.000000 35 H 8.298439 3.058451 4.284258 4.731334 0.000000 36 H 10.024450 2.492499 4.744053 4.530420 1.775870 37 H 9.105261 2.474294 4.898213 4.856639 1.774414 38 H 8.657093 4.034873 2.572960 3.479163 3.481819 39 H 10.487245 4.307463 4.508510 4.617109 3.520575 40 H 13.918449 4.511660 6.141413 4.677976 6.461224 41 H 12.964914 5.797722 6.571345 6.157244 5.546221 42 H 11.839326 4.756535 3.631924 2.540548 6.742437 43 H 6.622700 5.156361 4.672063 5.294034 5.938844 44 H 11.139348 6.907509 4.774858 5.187931 7.120436 45 H 4.583610 6.828088 6.012624 7.077004 6.644794 46 H 4.597284 5.590123 4.284318 5.828516 3.961169 47 H 2.675855 8.947501 7.747404 9.089530 8.164026 48 H 2.675816 8.060173 6.518705 8.176665 6.188542 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980329 4.815870 0.000000 39 H 3.153416 4.692129 2.393194 0.000000 40 H 4.969710 6.178756 6.022910 4.948357 0.000000 41 H 4.520706 6.287294 4.733355 2.493876 4.298097 42 H 6.245871 7.042960 4.521951 5.253655 4.319444 43 H 6.830303 5.623516 6.644823 8.319554 9.356147 44 H 7.183511 8.308044 3.708119 4.556747 6.825969 45 H 7.949683 6.654987 7.500383 9.294673 11.201855 46 H 5.632012 5.100460 4.219870 5.944618 9.440916 47 H 9.706856 8.492745 8.836568 10.724852 13.291620 48 H 7.932542 7.349127 6.310288 8.009610 11.864314 41 42 43 44 45 41 H 0.000000 42 H 6.041458 0.000000 43 H 10.463957 7.607169 0.000000 44 H 5.538961 4.166622 9.360814 0.000000 45 H 11.637309 9.365322 2.295159 10.335198 0.000000 46 H 8.426303 7.828701 4.766036 7.323646 4.294960 47 H 13.175707 11.237866 4.714510 11.497763 2.454780 48 H 10.460250 10.015686 6.315949 8.905279 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627137 0.0596582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8960442310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8539284193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000003385 -0.000002502 2 9 0.000000380 -0.000002355 -0.000000515 3 9 -0.000000317 0.000002098 0.000000538 4 8 -0.000000235 0.000001791 0.000000592 5 7 0.000000386 -0.000000914 0.000003292 6 7 0.000000251 -0.000000630 -0.000001587 7 7 0.000000290 0.000000629 0.000003893 8 7 0.000000180 -0.000000868 0.000005707 9 7 -0.000000238 0.000002043 -0.000000636 10 6 -0.000000005 0.000000025 0.000000220 11 6 0.000000069 -0.000000285 -0.000001692 12 6 0.000000163 -0.000001354 0.000001388 13 6 -0.000000138 0.000000715 -0.000000077 14 6 -0.000000249 0.000000996 -0.000003219 15 6 0.000000155 -0.000001529 -0.000001660 16 6 -0.000000049 -0.000000637 0.000000333 17 6 -0.000000390 0.000002436 0.000000657 18 6 0.000000005 -0.000001530 -0.000002011 19 6 0.000000173 -0.000000187 0.000000143 20 6 -0.000000591 0.000002954 0.000000758 21 6 0.000000215 -0.000001488 0.000004169 22 6 0.000000591 -0.000003070 -0.000002013 23 6 -0.000000301 0.000001631 0.000000151 24 6 0.000000184 -0.000000827 -0.000001519 25 6 -0.000000133 0.000000441 0.000005998 26 6 0.000000407 -0.000001830 -0.000002075 27 6 -0.000000187 0.000001038 -0.000001015 28 6 0.000000083 -0.000001040 -0.000001803 29 6 -0.000000161 0.000001558 -0.000000423 30 6 0.000000061 0.000000768 -0.000001260 31 6 -0.000000685 0.000001138 -0.000000564 32 1 0.000000265 -0.000001359 -0.000002199 33 1 0.000000294 -0.000001522 0.000001594 34 1 0.000000489 -0.000002594 0.000001101 35 1 -0.000000433 0.000002176 -0.000002666 36 1 -0.000000370 0.000001783 -0.000003068 37 1 -0.000000271 0.000000703 -0.000004446 38 1 -0.000000271 0.000001865 0.000001953 39 1 -0.000000559 0.000003423 0.000000838 40 1 0.000000173 -0.000001199 -0.000000192 41 1 -0.000000762 0.000004308 0.000000978 42 1 0.000000581 -0.000002788 0.000003827 43 1 0.000000733 -0.000004306 -0.000002325 44 1 -0.000000105 0.000001605 0.000006628 45 1 0.000000476 -0.000003134 -0.000002659 46 1 -0.000000290 0.000001637 -0.000000433 47 1 0.000000269 -0.000001868 -0.000002190 48 1 -0.000000539 0.000002940 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 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 0.000000646 RMS 0.000000125 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -2.46D-11 DEPred=-2.56D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.93746494D-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= 2.72040764D-03 Quartic linear search produced a step of -0.26518. Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.254232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763385 -1.700886 2.596251 2 9 0 -3.549679 -1.000759 1.766262 3 9 0 -6.991785 -0.957071 -1.399310 4 8 0 -0.814818 0.236784 -1.265379 5 7 0 -2.119586 2.019190 0.700785 6 7 0 1.555879 -1.052526 0.249820 7 7 0 -1.849188 2.725834 -0.421457 8 7 0 -3.659175 3.572173 0.623369 9 7 0 8.633506 0.989654 -1.670692 10 6 0 -1.514223 -0.222244 -0.134401 11 6 0 -0.878658 -1.580654 0.289018 12 6 0 -1.367562 0.817608 1.004282 13 6 0 -2.998773 -0.433036 -0.467704 14 6 0 -0.819000 -2.561784 -0.886261 15 6 0 0.489608 -1.408118 0.897900 16 6 0 -3.943031 -0.806598 0.487172 17 6 0 -3.470911 -0.247075 -1.766976 18 6 0 2.659175 -0.984095 1.074751 19 6 0 -5.286094 -0.988997 0.207879 20 6 0 -4.810041 -0.419433 -2.100342 21 6 0 -3.204247 2.529787 1.300490 22 6 0 2.417780 -1.300082 2.383189 23 6 0 -5.695324 -0.787494 -1.100869 24 6 0 3.954255 -0.573954 0.498317 25 6 0 -2.799543 3.644632 -0.422008 26 6 0 5.152423 -0.726631 1.207262 27 6 0 3.990780 -0.017056 -0.785949 28 6 0 6.357907 -0.324107 0.655494 29 6 0 5.190855 0.386972 -1.349309 30 6 0 6.380033 0.235802 -0.627382 31 6 0 7.626269 0.652427 -1.204478 32 1 0 -1.530051 -1.997427 1.061952 33 1 0 -0.313466 1.081790 1.108073 34 1 0 -1.735781 0.429436 1.952777 35 1 0 -0.160538 -2.178892 -1.666717 36 1 0 -1.815210 -2.714711 -1.308008 37 1 0 -0.436334 -3.526931 -0.546327 38 1 0 -1.012985 1.183529 -1.365879 39 1 0 -2.758170 0.034140 -2.532321 40 1 0 -5.982969 -1.275858 0.984896 41 1 0 -5.163915 -0.272638 -3.113438 42 1 0 -3.613673 2.120694 2.212693 43 1 0 3.102712 -1.306889 3.218041 44 1 0 -2.867082 4.390576 -1.200660 45 1 0 5.152885 -1.174168 2.194845 46 1 0 3.064540 0.097210 -1.336314 47 1 0 7.280869 -0.447119 1.210454 48 1 0 5.210550 0.819814 -2.343018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447649 0.000000 3 F 8.755595 4.676628 0.000000 4 O 4.599726 4.266360 6.292706 0.000000 5 N 5.073784 3.507207 6.083326 2.957227 0.000000 6 N 2.560109 5.326255 8.705820 3.094891 4.811221 7 N 5.960533 4.643843 6.400491 2.824447 1.353472 8 N 7.159361 4.714859 5.975916 4.773108 2.188169 9 N 9.347974 12.814226 15.748432 9.486934 11.059513 10 C 3.851019 2.891658 5.669537 1.406764 2.467392 11 C 2.834447 3.106908 6.372569 2.392344 3.829926 12 C 3.663075 2.940868 6.368565 2.407124 1.449637 13 C 5.014888 2.369896 4.133600 2.419629 2.855127 14 C 3.920840 4.114522 6.398563 2.824134 5.019518 15 C 1.745011 4.151606 7.839124 3.014467 4.311982 16 C 5.234340 1.352219 3.588365 3.734407 3.369816 17 C 6.251446 3.613587 3.610516 2.746006 3.612738 18 C 2.534319 6.247266 9.963069 4.362955 5.656512 19 C 6.542730 2.333202 2.343813 4.864703 4.395329 20 C 7.400216 4.108172 2.353828 4.133955 4.586038 21 C 5.943038 3.577852 5.813135 4.189382 1.340465 22 C 1.715535 6.006726 10.147161 5.111135 5.868198 23 C 7.497861 3.587439 1.341132 4.989544 4.889717 24 C 3.981577 7.622262 11.115915 5.148979 6.607339 25 C 7.097810 5.189498 6.301244 4.032845 2.089274 26 C 4.705541 8.724346 12.422927 6.530704 7.789620 27 C 4.968968 8.021221 11.039773 4.836121 6.610087 28 C 6.079534 9.992593 13.521729 7.446633 8.795509 29 C 6.287216 9.382404 12.256658 6.008137 7.765923 30 C 6.759387 10.288722 13.447094 7.223083 8.785671 31 C 8.190409 11.681615 14.707683 8.451534 10.023959 32 H 2.775223 2.359724 6.080353 3.304500 4.075684 33 H 3.334302 3.904266 7.419155 2.568787 2.075252 34 H 3.346366 2.317428 6.386272 3.352882 2.059638 35 H 4.388054 4.965845 6.944803 2.534688 5.202579 36 H 4.787509 3.923920 5.467592 3.116717 5.151477 37 H 3.827475 4.628448 7.092651 3.850433 5.928582 38 H 5.212852 4.584347 6.350538 0.972470 2.488774 39 H 6.458632 4.491695 4.493296 2.328696 3.847231 40 H 6.949130 2.570430 2.608405 5.836232 5.085645 41 H 8.353043 5.191087 2.597651 4.752839 5.391540 42 H 5.823249 3.153865 5.825019 4.845585 2.128019 43 H 2.452408 6.815841 11.105907 6.150693 6.683695 44 H 8.043801 6.191531 6.756475 4.633570 3.130130 45 H 4.439174 8.714837 12.667206 7.041124 8.081992 46 H 4.898320 7.387788 10.111634 3.882516 5.892278 47 H 6.780116 10.858923 14.518250 8.493387 9.731958 48 H 7.108276 9.845927 12.367089 6.148682 8.027087 6 7 8 9 10 6 N 0.000000 7 N 5.130409 0.000000 8 N 6.980270 2.254773 0.000000 9 N 7.612600 10.698681 12.768795 0.000000 10 C 3.203517 2.980900 4.424097 10.334665 0.000000 11 C 2.491471 4.471302 5.864699 10.046304 1.558366 12 C 3.551496 2.430230 3.603361 10.354055 1.549000 13 C 4.652253 3.361867 4.203364 11.780541 1.536038 14 C 3.034565 5.407055 6.926111 10.128076 2.553836 15 C 1.297454 4.929527 6.487763 8.869614 2.547014 16 C 5.509521 4.205694 4.390075 12.886123 2.574282 17 C 5.475840 3.643981 4.509529 12.167813 2.548439 18 C 1.379295 6.027234 7.802875 6.864821 4.411317 19 C 6.842396 5.099839 4.860429 14.184476 3.864204 20 C 6.815350 4.634438 4.967496 13.524019 3.842684 21 C 6.049436 2.199937 1.323639 12.301721 3.533945 22 C 2.314179 6.502389 7.985312 7.766086 4.791727 23 C 7.380687 5.253364 5.111320 14.449856 4.328415 24 C 2.458250 6.739031 8.670082 5.389329 5.516184 25 C 6.440834 1.321879 1.355371 11.803505 4.085033 26 C 3.736046 7.974635 9.821655 4.831790 6.818991 27 C 2.841437 6.462316 8.566829 4.832301 5.547223 28 C 4.873873 8.821472 10.748207 3.509339 7.912316 29 C 4.224029 7.476188 9.610410 3.509752 6.841434 30 C 5.069688 8.600159 10.652767 2.595174 7.922886 31 C 6.470818 9.731209 11.799457 1.160001 9.244388 32 H 3.327965 4.961002 5.978793 10.940195 2.140743 33 H 2.964179 2.720438 4.198894 9.369009 2.164732 34 H 3.991403 3.305040 3.917086 10.998431 2.197745 35 H 2.808540 5.334656 7.110534 9.347455 2.830005 36 H 4.068652 5.512410 6.830471 11.091868 2.771343 37 H 3.274972 6.411616 7.883665 10.194397 3.500355 38 H 3.769548 1.992454 4.082285 9.653253 1.934936 39 H 5.247111 3.539380 4.825750 11.464105 2.713514 40 H 7.577891 5.922796 5.388332 15.027509 4.725740 41 H 7.554823 5.217759 5.568711 13.929958 4.711417 42 H 6.375457 3.227746 2.152861 12.897802 3.925034 43 H 3.356744 7.350518 8.732736 7.730686 5.807875 44 H 7.161972 2.101102 2.150413 12.002113 4.923946 45 H 4.091012 8.431138 10.131618 5.633758 7.126141 46 H 2.472605 5.647243 7.818188 5.649925 4.744651 47 H 5.836511 9.802485 11.669787 3.492126 8.900160 48 H 4.856448 7.560768 9.749202 3.492492 7.154470 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900734 3.870977 2.495322 0.000000 16 C 3.166829 3.088444 1.393901 3.837521 4.492083 17 C 3.567256 3.638336 1.394849 3.628521 4.912768 18 C 3.672808 4.411997 5.890263 4.293294 2.217677 19 C 4.447711 4.387820 2.448947 4.860631 5.831854 20 C 4.744812 4.797876 2.438521 4.689570 6.168730 21 C 4.829821 2.528380 3.456451 6.032859 5.414217 22 C 3.915454 4.551353 6.182104 4.770529 2.436309 23 C 5.075545 5.073217 2.792477 5.193525 6.529444 24 C 4.941083 5.523965 7.021229 5.352802 3.585983 25 C 5.612395 3.475188 4.082788 6.531285 6.171787 26 C 6.160071 6.703439 8.326687 6.588514 4.722497 27 C 5.226072 5.710817 7.009149 5.442397 4.126574 28 C 7.353985 7.817163 9.424484 7.674125 5.972502 29 C 6.587462 6.981237 8.277659 6.710285 5.511263 30 C 7.538428 7.938895 9.403980 7.727845 6.302862 31 C 8.919135 9.262554 10.705727 9.041846 7.719960 32 H 1.093361 2.820310 2.635205 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184324 2.624641 34 H 2.746492 1.088993 2.863168 4.224692 3.072739 35 H 2.167598 4.191677 3.541359 1.090545 2.755729 36 H 2.171108 4.245510 2.704251 1.092562 3.447522 37 H 2.163665 4.706017 4.018017 1.092473 2.726266 38 H 3.224506 2.424311 2.713550 3.780877 3.754879 39 H 3.755008 3.880099 2.130444 3.634380 4.939088 40 H 5.160536 5.068032 3.424298 5.641047 6.474512 41 H 5.625926 5.705834 3.422496 5.392476 7.024420 42 H 4.988066 2.864140 3.752887 6.272106 5.569390 43 H 4.950296 5.421953 7.181675 5.813767 3.495943 44 H 6.467500 4.458298 4.880758 7.254571 7.021124 45 H 6.338527 6.921044 8.607437 6.861640 4.845921 46 H 4.583202 5.063684 6.148122 4.728073 3.726661 47 H 8.289260 8.742849 10.415731 8.629942 6.866036 48 H 7.054666 7.380784 8.513484 7.064900 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630677 6.796805 0.000000 19 C 1.383869 2.783054 7.992421 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512656 4.146254 6.839448 4.231988 4.779344 22 C 6.655698 7.280753 1.367527 8.011144 8.550964 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900720 7.769909 1.475711 9.254224 9.142745 25 C 4.684829 4.171937 7.311840 5.296245 4.834825 26 C 9.124265 9.134438 2.510007 10.489530 10.501681 27 C 8.074006 7.529419 2.484058 9.380446 8.907524 28 C 10.313605 10.123238 3.780473 11.671555 11.503338 29 C 9.392824 8.694978 3.763681 10.681039 10.061424 30 C 10.435251 9.928390 4.269683 11.759945 11.305605 31 C 11.783002 11.147776 5.704833 13.092675 12.514522 32 H 2.751530 3.851428 4.310060 3.981737 4.821670 33 H 4.138268 4.472275 3.620164 5.461276 5.724227 34 H 2.923650 4.159916 4.699430 4.202540 5.157463 35 H 4.563954 3.834128 4.110226 5.585811 4.990151 36 H 3.375083 3.006862 5.356556 4.162096 3.855529 37 H 4.556891 4.632072 4.321583 5.525406 5.585769 38 H 3.997446 2.872091 4.913250 5.045398 4.186473 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647534 1.082441 3.409973 41 H 3.839279 2.163302 8.902125 3.399889 1.083115 42 H 3.413933 4.632977 7.091068 4.060350 5.146437 43 H 7.573007 8.317819 2.212378 8.918195 9.575199 44 H 5.569296 4.710959 8.037668 6.064273 5.265046 45 H 9.262124 9.535480 2.740316 10.628011 10.875576 46 H 7.297124 6.558667 2.673345 8.561394 7.928409 47 H 11.252924 11.158220 4.654763 12.618532 12.536038 48 H 9.718191 8.765719 4.630847 10.952553 10.099845 21 22 23 24 25 21 C 0.000000 22 C 6.888202 0.000000 23 C 4.793364 8.844426 0.000000 24 C 7.843522 2.537865 9.783526 0.000000 25 C 2.091331 7.716203 5.337616 8.016062 0.000000 26 C 8.969219 3.031489 11.090753 1.400543 9.219340 27 C 7.912526 3.763499 9.721799 1.400290 7.723270 28 C 9.999776 4.411582 12.189336 2.421708 10.038465 29 C 9.060399 4.946478 10.952168 2.422041 8.678634 30 C 10.041787 5.207872 12.127884 2.794155 9.794228 31 C 11.273838 6.619064 13.399588 4.229328 10.874884 32 H 4.832752 4.221057 4.846776 5.693994 5.970475 33 H 3.238879 3.841737 6.110486 4.618088 3.884570 34 H 2.644493 4.519796 5.146227 5.958083 4.136263 35 H 6.343512 4.880755 5.734983 4.918812 6.513607 36 H 6.019838 5.791746 4.337321 6.413453 6.495780 37 H 6.910565 4.656918 5.955586 5.393387 7.551922 38 H 3.704533 5.656323 5.087186 5.589047 3.184291 39 H 4.595398 7.261739 3.369126 7.389939 4.182199 40 H 4.722693 8.516360 2.161401 9.973858 6.027006 41 H 5.583605 9.420756 2.144273 9.812064 5.308395 42 H 1.080324 6.936079 4.875502 8.214240 3.150689 43 H 7.627242 1.079887 9.814693 2.942655 8.520806 44 H 3.135597 8.553206 5.900959 8.606028 1.080414 45 H 9.184814 2.744472 11.344377 2.162216 9.659703 46 H 7.222732 4.025597 8.807574 2.146609 6.914306 47 H 10.899897 5.074691 13.184827 3.404349 11.001003 48 H 9.327806 5.884774 11.093442 3.405004 8.708126 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803785 6.149486 8.073728 7.527955 8.391101 33 H 5.758140 4.829216 6.832905 6.067870 6.966379 34 H 7.024218 6.363449 8.231559 7.673582 8.518283 35 H 6.212598 4.762639 7.164008 5.943215 7.049116 36 H 7.669874 6.423349 8.739003 7.662056 8.736750 37 H 6.492377 5.654731 7.606850 6.901353 7.786372 38 H 6.948527 5.178358 7.790312 6.254791 7.490012 39 H 8.782981 6.971425 9.664025 8.044315 9.336820 40 H 11.151146 10.207651 12.381904 11.535504 12.558995 41 H 11.193811 9.449390 12.122701 10.524661 11.819548 42 H 9.271601 8.449233 10.384330 9.654706 10.559024 43 H 2.929376 4.299334 4.257793 5.300018 5.282803 44 H 9.813071 8.162689 10.524921 8.998960 10.153814 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280800 3.311159 0.000000 34 H 9.882609 2.593368 1.778221 0.000000 35 H 8.298457 3.058451 4.284261 4.731332 0.000000 36 H 10.024464 2.492493 4.744060 4.530418 1.775870 37 H 9.105260 2.474300 4.898208 4.856637 1.774414 38 H 8.657068 4.034873 2.572959 3.479162 3.481816 39 H 10.487231 4.307475 4.508505 4.617103 3.520579 40 H 13.918441 4.511660 6.141411 4.677972 6.461209 41 H 12.964902 5.797736 6.571338 6.157234 5.546223 42 H 11.839305 4.756532 3.631923 2.540548 6.742432 43 H 6.622701 5.156361 4.672047 5.294028 5.938859 44 H 11.139308 6.907506 4.774858 5.187931 7.120428 45 H 4.583610 6.828091 6.012605 7.076996 6.644817 46 H 4.597284 5.590120 4.284315 5.828514 3.961178 47 H 2.675855 8.947504 7.747385 9.089520 8.164048 48 H 2.675816 8.060171 6.518697 8.176660 6.188554 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980351 4.815872 0.000000 39 H 3.153459 4.692156 2.393188 0.000000 40 H 4.969700 6.178764 6.022912 4.948357 0.000000 41 H 4.520744 6.287329 4.733350 2.493876 4.298097 42 H 6.245874 7.042964 4.521950 5.253641 4.319446 43 H 6.830304 5.623513 6.644808 8.319553 9.356147 44 H 7.183527 8.308045 3.708116 4.556722 6.825971 45 H 7.949693 6.654990 7.500363 9.294671 11.201855 46 H 5.632021 5.100450 4.219855 5.944608 9.440908 47 H 9.706868 8.492747 8.836545 10.724844 13.291617 48 H 7.932555 7.349122 6.310268 8.009595 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041436 0.000000 43 H 10.463958 7.607159 0.000000 44 H 5.538928 4.166622 9.360794 0.000000 45 H 11.637310 9.365306 2.295159 10.335168 0.000000 46 H 8.426294 7.828695 4.766037 7.323628 4.294960 47 H 13.175703 11.237846 4.714511 11.497725 2.454780 48 H 10.460235 10.015672 6.315950 8.905249 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8970808709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8549650380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2445 949. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000003413 -0.000002312 2 9 0.000000360 -0.000002274 -0.000000356 3 9 -0.000000295 0.000002004 0.000000483 4 8 -0.000000443 0.000001554 0.000000538 5 7 0.000000332 -0.000000745 0.000003585 6 7 0.000000159 -0.000000469 -0.000001645 7 7 0.000000020 0.000000510 0.000004030 8 7 0.000000276 -0.000000896 0.000005727 9 7 -0.000000396 0.000001933 -0.000000577 10 6 0.000000006 0.000000133 0.000000171 11 6 0.000000066 -0.000000382 -0.000001753 12 6 0.000000150 -0.000001160 0.000001495 13 6 -0.000000126 0.000000556 0.000000017 14 6 -0.000000312 0.000001183 -0.000003182 15 6 0.000000184 -0.000001287 -0.000001860 16 6 0.000000036 -0.000000662 -0.000000019 17 6 -0.000000385 0.000002568 0.000000734 18 6 0.000000085 -0.000001554 -0.000001792 19 6 0.000000121 -0.000000086 0.000000119 20 6 -0.000000489 0.000002822 0.000000703 21 6 0.000000314 -0.000001741 0.000004087 22 6 0.000000616 -0.000003241 -0.000002129 23 6 -0.000000317 0.000001632 0.000000330 24 6 0.000000183 -0.000000796 -0.000001494 25 6 -0.000000018 0.000000708 0.000005771 26 6 0.000000330 -0.000001922 -0.000002115 27 6 -0.000000224 0.000001148 -0.000000916 28 6 0.000000047 -0.000001104 -0.000001607 29 6 -0.000000357 0.000001525 -0.000000552 30 6 -0.000000123 0.000000664 -0.000001179 31 6 -0.000000142 0.000001382 -0.000000810 32 1 0.000000224 -0.000001472 -0.000002174 33 1 0.000000313 -0.000001491 0.000001636 34 1 0.000000489 -0.000002545 0.000001098 35 1 -0.000000357 0.000002169 -0.000002680 36 1 -0.000000381 0.000001853 -0.000003091 37 1 -0.000000313 0.000000692 -0.000004466 38 1 -0.000000244 0.000001832 0.000001944 39 1 -0.000000543 0.000003351 0.000000793 40 1 0.000000192 -0.000001178 -0.000000193 41 1 -0.000000749 0.000004221 0.000000949 42 1 0.000000605 -0.000002799 0.000003799 43 1 0.000000742 -0.000004434 -0.000002396 44 1 -0.000000124 0.000001630 0.000006610 45 1 0.000000468 -0.000003107 -0.000002646 46 1 -0.000000279 0.000001602 -0.000000456 47 1 0.000000301 -0.000001844 -0.000002174 48 1 -0.000000511 0.000002929 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006610 RMS 0.000001827 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 0.000000053 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 2.55D-11 DEPred=-1.25D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.72135650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72040769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 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R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02398 D103 0.00930 0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 -0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.361737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700878 2.596250 2 9 0 -3.549675 -1.000750 1.766268 3 9 0 -6.991789 -0.957075 -1.399297 4 8 0 -0.814824 0.236780 -1.265388 5 7 0 -2.119581 2.019193 0.700781 6 7 0 1.555880 -1.052530 0.249817 7 7 0 -1.849186 2.725837 -0.421461 8 7 0 -3.659177 3.572169 0.623364 9 7 0 8.633509 0.989660 -1.670681 10 6 0 -1.514223 -0.222244 -0.134405 11 6 0 -0.878658 -1.580655 0.289013 12 6 0 -1.367558 0.817611 1.004276 13 6 0 -2.998774 -0.433037 -0.467702 14 6 0 -0.818999 -2.561782 -0.886269 15 6 0 0.489608 -1.408119 0.897897 16 6 0 -3.943030 -0.806594 0.487178 17 6 0 -3.470915 -0.247082 -1.766974 18 6 0 2.659174 -0.984096 1.074749 19 6 0 -5.286094 -0.988992 0.207890 20 6 0 -4.810046 -0.419442 -2.100336 21 6 0 -3.204245 2.529785 1.300485 22 6 0 2.417778 -1.300077 2.383189 23 6 0 -5.695327 -0.787496 -1.100859 24 6 0 3.954255 -0.573955 0.498318 25 6 0 -2.799544 3.644632 -0.422011 26 6 0 5.152424 -0.726646 1.207259 27 6 0 3.990781 -0.017044 -0.785944 28 6 0 6.357908 -0.324119 0.655495 29 6 0 5.190857 0.386984 -1.349301 30 6 0 6.380035 0.235804 -0.627376 31 6 0 7.626272 0.652430 -1.204469 32 1 0 -1.530051 -1.997429 1.061945 33 1 0 -0.313461 1.081791 1.108063 34 1 0 -1.735772 0.429440 1.952773 35 1 0 -0.160518 -2.178898 -1.666712 36 1 0 -1.815206 -2.714690 -1.308030 37 1 0 -0.436356 -3.526937 -0.546332 38 1 0 -1.012990 1.183526 -1.365888 39 1 0 -2.758175 0.034128 -2.532322 40 1 0 -5.982967 -1.275850 0.984909 41 1 0 -5.163923 -0.272653 -3.113432 42 1 0 -3.613669 2.120692 2.212689 43 1 0 3.102710 -1.306881 3.218041 44 1 0 -2.867086 4.390575 -1.200664 45 1 0 5.152884 -1.174193 2.194837 46 1 0 3.064540 0.097230 -1.336307 47 1 0 7.280871 -0.447139 1.210452 48 1 0 5.210553 0.819835 -2.343006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447642 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599728 4.266360 6.292703 0.000000 5 N 5.073776 3.507204 6.083330 2.957230 0.000000 6 N 2.560109 5.326256 8.705821 3.094899 4.811223 7 N 5.960528 4.643842 6.400497 2.824450 1.353472 8 N 7.159352 4.714849 5.975910 4.773106 2.188169 9 N 9.347973 12.814224 15.748440 9.486943 11.059508 10 C 3.851016 2.891659 5.669537 1.406764 2.467394 11 C 2.834447 3.106913 6.372567 2.392344 3.829928 12 C 3.663069 2.940868 6.368567 2.407125 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855130 14 C 3.920845 4.114531 6.398563 2.824128 5.019519 15 C 1.745011 4.151605 7.839122 3.014471 4.311982 16 C 5.234333 1.352219 3.588364 3.734407 3.369816 17 C 6.251441 3.613587 3.610516 2.746003 3.612744 18 C 2.534319 6.247263 9.963068 4.362962 5.656509 19 C 6.542722 2.333202 2.343813 4.864702 4.395330 20 C 7.400210 4.108172 2.353828 4.133953 4.586044 21 C 5.943028 3.577842 5.813131 4.189381 1.340465 22 C 1.715536 6.006720 10.147157 5.111140 5.868192 23 C 7.497854 3.587439 1.341132 4.989542 4.889721 24 C 3.981576 7.622259 11.115916 5.148987 6.607337 25 C 7.097804 5.189492 6.301246 4.032846 2.089274 26 C 4.705541 8.724343 12.422927 6.530713 7.789622 27 C 4.968968 8.021219 11.039778 4.836128 6.610079 28 C 6.079533 9.992590 13.521731 7.446642 8.795509 29 C 6.287215 9.382403 12.256665 6.008144 7.765916 30 C 6.759386 10.288719 13.447099 7.223091 8.785668 31 C 8.190408 11.681613 14.707690 8.451543 10.023955 32 H 2.775224 2.359729 6.080348 3.304500 4.075688 33 H 3.334298 3.904267 7.419157 2.568789 2.075252 34 H 3.346355 2.317428 6.386274 3.352883 2.059637 35 H 4.388046 4.965861 6.944826 2.534695 5.202588 36 H 4.787519 3.923937 5.467590 3.116690 5.151467 37 H 3.827491 4.628445 7.092633 3.850434 5.928583 38 H 5.212852 4.584347 6.350537 0.972470 2.488776 39 H 6.458627 4.491695 4.493296 2.328692 3.847238 40 H 6.949122 2.570430 2.608404 5.836231 5.085645 41 H 8.353038 5.191088 2.597650 4.752836 5.391548 42 H 5.823237 3.153853 5.825013 4.845583 2.128019 43 H 2.452409 6.815834 11.105902 6.150698 6.683688 44 H 8.043796 6.191526 6.756478 4.633571 3.130130 45 H 4.439173 8.714832 12.667202 7.041132 8.081997 46 H 4.898319 7.387786 10.111641 3.882521 5.892265 47 H 6.780115 10.858920 14.518252 8.493397 9.731960 48 H 7.108275 9.845926 12.367099 6.148689 8.027077 6 7 8 9 10 6 N 0.000000 7 N 5.130414 0.000000 8 N 6.980272 2.254773 0.000000 9 N 7.612601 10.698680 12.768795 0.000000 10 C 3.203519 2.980903 4.424094 10.334666 0.000000 11 C 2.491470 4.471305 5.864697 10.046305 1.558366 12 C 3.551495 2.430230 3.603360 10.354049 1.549000 13 C 4.652255 3.361871 4.203359 11.780545 1.536038 14 C 3.034564 5.407055 6.926107 10.128077 2.553835 15 C 1.297454 4.929529 6.487761 8.869615 2.547015 16 C 5.509522 4.205696 4.390066 12.886125 2.574283 17 C 5.475843 3.643989 4.509527 12.167822 2.548439 18 C 1.379295 6.027234 7.802874 6.864821 4.411317 19 C 6.842397 5.099840 4.860418 14.184479 3.864204 20 C 6.815353 4.634446 4.967494 13.524028 3.842684 21 C 6.049436 2.199937 1.323639 12.301717 3.533942 22 C 2.314179 6.502386 7.985308 7.766084 4.791726 23 C 7.380689 5.253370 5.111314 14.449863 4.328415 24 C 2.458250 6.739032 8.670082 5.389328 5.516185 25 C 6.440838 1.321879 1.355371 11.803506 4.085033 26 C 3.736044 7.974641 9.821662 4.831790 6.818993 27 C 2.841439 6.462311 8.566823 4.832301 5.547223 28 C 4.873873 8.821477 10.748213 3.509340 7.912318 29 C 4.224031 7.476184 9.610406 3.509752 6.841435 30 C 5.069689 8.600160 10.652767 2.595174 7.922887 31 C 6.470819 9.731209 11.799458 1.160001 9.244390 32 H 3.327965 4.961006 5.978791 10.940196 2.140744 33 H 2.964178 2.720437 4.198896 9.369001 2.164732 34 H 3.991399 3.305039 3.917085 10.998421 2.197746 35 H 2.808525 5.334667 7.110544 9.347443 2.830014 36 H 4.068646 5.512394 6.830454 11.091861 2.771330 37 H 3.274987 6.411619 7.883658 10.194423 3.500354 38 H 3.769554 1.992458 4.082284 9.653259 1.934936 39 H 5.247113 3.539391 4.825753 11.464115 2.713513 40 H 7.577892 5.922797 5.388321 15.027511 4.725740 41 H 7.554826 5.217770 5.568712 13.929971 4.711417 42 H 6.375456 3.227746 2.152860 12.897797 3.925031 43 H 3.356744 7.350514 8.732730 7.730682 5.807874 44 H 7.161977 2.101102 2.150413 12.002117 4.923946 45 H 4.091008 8.431147 10.131629 5.633759 7.126142 46 H 2.472609 5.647231 7.818176 5.649925 4.744651 47 H 5.836509 9.802492 11.669796 3.492126 8.900163 48 H 4.856451 7.560760 9.749194 3.492491 7.154472 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528183 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900733 3.870976 2.495323 0.000000 16 C 3.166831 3.088445 1.393901 3.837527 4.492082 17 C 3.567253 3.638338 1.394849 3.628517 4.912768 18 C 3.672808 4.411993 5.890264 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860637 5.831853 20 C 4.744810 4.797879 2.438521 4.689567 6.168729 21 C 4.829819 2.528380 3.456446 6.032856 5.414214 22 C 3.915454 4.551348 6.182101 4.770532 2.436310 23 C 5.075544 5.073219 2.792477 5.193526 6.529443 24 C 4.941083 5.523961 7.021230 5.352802 3.585983 25 C 5.612395 3.475187 4.082789 6.531284 6.171788 26 C 6.160069 6.703438 8.326688 6.588511 4.722496 27 C 5.226074 5.710808 7.009152 5.442402 4.126576 28 C 7.353984 7.817161 9.424486 7.674123 5.972501 29 C 6.587464 6.981229 8.277663 6.710290 5.511265 30 C 7.538429 7.938890 9.403984 7.727846 6.302862 31 C 8.919136 9.262549 10.705731 9.041848 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184322 2.624642 34 H 2.746493 1.088993 2.863170 4.224694 3.072735 35 H 2.167598 4.191680 3.541377 1.090545 2.755719 36 H 2.171107 4.245503 2.704242 1.092562 3.447522 37 H 2.163665 4.706019 4.018008 1.092473 2.726278 38 H 3.224506 2.424312 2.713550 3.780873 3.754883 39 H 3.755002 3.880101 2.130443 3.634370 4.939087 40 H 5.160538 5.068033 3.424298 5.641055 6.474511 41 H 5.625922 5.705837 3.422496 5.392470 7.024418 42 H 4.988064 2.864141 3.752882 6.272104 5.569387 43 H 4.950297 5.421947 7.181672 5.813771 3.495943 44 H 6.467501 4.458298 4.880759 7.254569 7.021126 45 H 6.338523 6.921046 8.607437 6.861633 4.845918 46 H 4.583206 5.063671 6.148125 4.728082 3.726664 47 H 8.289259 8.742849 10.415734 8.629939 6.866034 48 H 7.054670 7.380775 8.513490 7.064907 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796806 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512648 4.146252 6.839445 4.231980 4.779343 22 C 6.655694 7.280752 1.367527 8.011139 8.550962 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900719 7.769913 1.475711 9.254224 9.142749 25 C 4.684826 4.171941 7.311841 5.296242 4.834830 26 C 9.124264 9.134441 2.510007 10.489529 10.501684 27 C 8.074007 7.529425 2.484058 9.380448 8.907531 28 C 10.313605 10.123243 3.780473 11.671555 11.503342 29 C 9.392826 8.694986 3.763681 10.681042 10.061433 30 C 10.435253 9.928398 4.269683 11.759947 11.305612 31 C 11.783004 11.147784 5.704832 13.092678 12.514531 32 H 2.751529 3.851422 4.310060 3.981735 4.821663 33 H 4.138269 4.472276 3.620160 5.461276 5.724229 34 H 2.923651 4.159918 4.699422 4.202541 5.157466 35 H 4.563974 3.834148 4.110210 5.585833 4.990173 36 H 3.375090 3.006840 5.356554 4.162104 3.855512 37 H 4.556882 4.632058 4.321603 5.525394 5.585751 38 H 3.997445 2.872091 4.913255 5.045397 4.186473 39 H 3.350832 1.082975 6.587520 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413923 4.632974 7.091063 4.060340 5.146434 43 H 7.573001 8.317817 2.212377 8.918189 9.575196 44 H 5.569294 4.710964 8.037670 6.064270 5.265052 45 H 9.262121 9.535481 2.740315 10.628007 10.875576 46 H 7.297125 6.558674 2.673346 8.561397 7.928417 47 H 11.252923 11.158225 4.654763 12.618532 12.536042 48 H 9.718194 8.765729 4.630848 10.952558 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793360 8.844422 0.000000 24 C 7.843520 2.537864 9.783528 0.000000 25 C 2.091330 7.716200 5.337617 8.016064 0.000000 26 C 8.969222 3.031488 11.090754 1.400543 9.219348 27 C 7.912517 3.763498 9.721804 1.400290 7.723266 28 C 9.999778 4.411581 12.189339 2.421708 10.038472 29 C 9.060392 4.946476 10.952175 2.422041 8.678631 30 C 10.041784 5.207870 12.127889 2.794155 9.794231 31 C 11.273836 6.619062 13.399594 4.229327 10.874886 32 H 4.832752 4.221058 4.846771 5.693994 5.970476 33 H 3.238881 3.841733 6.110488 4.618083 3.884570 34 H 2.644492 4.519786 5.146229 5.958075 4.136262 35 H 6.343519 4.880741 5.735006 4.918797 6.513619 36 H 6.019825 5.791751 4.337319 6.413449 6.495761 37 H 6.910559 4.656938 5.955570 5.393409 7.551921 38 H 3.704533 5.656326 5.087185 5.589054 3.184293 39 H 4.595399 7.261738 3.369127 7.389944 4.182207 40 H 4.722684 8.516355 2.161401 9.973857 6.027001 41 H 5.583606 9.420755 2.144272 9.812069 5.308403 42 H 1.080324 6.936071 4.875496 8.214236 3.150688 43 H 7.627234 1.079887 9.814688 2.942653 8.520801 44 H 3.135597 8.553205 5.900960 8.606032 1.080414 45 H 9.184821 2.744473 11.344375 2.162216 9.659715 46 H 7.222719 4.025595 8.807579 2.146609 6.914295 47 H 10.899901 5.074691 13.184829 3.404348 11.001013 48 H 9.327797 5.884772 11.093451 3.405004 8.708120 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758140 4.829203 6.832903 6.067858 6.966371 34 H 7.024213 6.363437 8.231552 7.673570 8.518274 35 H 6.212577 4.762631 7.163989 5.943208 7.049102 36 H 7.669868 6.423345 8.738996 7.662049 8.736743 37 H 6.492393 5.654759 7.606869 6.901381 7.786396 38 H 6.948537 5.178361 7.790322 6.254795 7.490019 39 H 8.782985 6.971432 9.664031 8.044324 9.336829 40 H 11.151144 10.207653 12.381903 11.535506 12.558996 41 H 11.193815 9.449399 12.122708 10.524673 11.819559 42 H 9.271602 8.449223 10.384330 9.654698 10.559020 43 H 2.929376 4.299331 4.257791 5.300014 5.282800 44 H 9.813082 8.162685 10.524931 8.998959 10.153818 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280792 3.311165 0.000000 34 H 9.882600 2.593374 1.778220 0.000000 35 H 8.298445 3.058451 4.284258 4.731334 0.000000 36 H 10.024457 2.492501 4.744050 4.530419 1.775871 37 H 9.105285 2.474292 4.898214 4.856637 1.774414 38 H 8.657076 4.034873 2.572960 3.479162 3.481824 39 H 10.487242 4.307467 4.508506 4.617105 3.520595 40 H 13.918442 4.511660 6.141412 4.677974 6.461231 41 H 12.964914 5.797728 6.571341 6.157238 5.546244 42 H 11.839301 4.756532 3.631926 2.540548 6.742439 43 H 6.622697 5.156362 4.672043 5.294017 5.938845 44 H 11.139313 6.907507 4.774858 5.187930 7.120441 45 H 4.583610 6.828088 6.012610 7.076993 6.644791 46 H 4.597285 5.590123 4.284296 5.828500 3.961178 47 H 2.675855 8.947502 7.747386 9.089515 8.164027 48 H 2.675816 8.060174 6.518682 8.176647 6.188552 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815873 0.000000 39 H 3.153423 4.692141 2.393190 0.000000 40 H 4.969715 6.178753 6.022911 4.948357 0.000000 41 H 4.520721 6.287309 4.733351 2.493877 4.298097 42 H 6.245866 7.042956 4.521949 5.253641 4.319435 43 H 6.830311 5.623534 6.644811 8.319552 9.356141 44 H 7.183506 8.308044 3.708117 4.556732 6.825966 45 H 7.949685 6.654999 7.500374 9.294673 11.201850 46 H 5.632017 5.100482 4.219853 5.944615 9.440910 47 H 9.706861 8.492763 8.836556 10.724851 13.291615 48 H 7.932549 7.349152 6.310270 8.009607 11.864308 41 42 43 44 45 41 H 0.000000 42 H 6.041436 0.000000 43 H 10.463957 7.607150 0.000000 44 H 5.538938 4.166622 9.360791 0.000000 45 H 11.637311 9.365311 2.295162 10.335182 0.000000 46 H 8.426304 7.828681 4.766033 7.323619 4.294959 47 H 13.175709 11.237848 4.714510 11.497738 2.454781 48 H 10.460250 10.015662 6.315946 8.905244 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971804474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550645971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2802 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3039 1920. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 -0.000003640 -0.000002333 2 9 0.000000450 -0.000002271 -0.000000381 3 9 -0.000000413 0.000002038 0.000000458 4 8 -0.000000187 0.000001782 0.000000706 5 7 0.000000228 -0.000000982 0.000002980 6 7 -0.000000139 -0.000000379 -0.000001722 7 7 -0.000000125 0.000000676 0.000004404 8 7 0.000000241 -0.000000453 0.000005740 9 7 -0.000000354 0.000001913 -0.000000572 10 6 -0.000000173 0.000000288 0.000000259 11 6 -0.000000033 -0.000000257 -0.000001737 12 6 0.000000314 -0.000001516 0.000001464 13 6 -0.000000060 0.000000665 0.000000544 14 6 -0.000000222 0.000001240 -0.000002997 15 6 0.000000143 -0.000001214 -0.000001947 16 6 0.000000235 -0.000000479 -0.000000134 17 6 -0.000000457 0.000002363 0.000000467 18 6 0.000000498 -0.000001590 -0.000001743 19 6 -0.000000153 -0.000000223 -0.000000097 20 6 -0.000000482 0.000002963 0.000000643 21 6 0.000000428 -0.000001795 0.000004387 22 6 0.000000372 -0.000003187 -0.000002203 23 6 -0.000000210 0.000001519 0.000000550 24 6 -0.000000007 -0.000000786 -0.000001684 25 6 0.000000140 0.000000396 0.000005320 26 6 0.000000192 -0.000001716 -0.000002009 27 6 -0.000000164 0.000000696 -0.000000648 28 6 0.000000281 -0.000001028 -0.000001970 29 6 -0.000000268 0.000001683 -0.000000655 30 6 -0.000000191 0.000000503 -0.000000851 31 6 -0.000000202 0.000001411 -0.000000859 32 1 0.000000227 -0.000001443 -0.000002162 33 1 0.000000270 -0.000001497 0.000001605 34 1 0.000000481 -0.000002602 0.000001108 35 1 -0.000000445 0.000002158 -0.000002786 36 1 -0.000000353 0.000001739 -0.000003095 37 1 -0.000000205 0.000000688 -0.000004464 38 1 -0.000000231 0.000001785 0.000001947 39 1 -0.000000660 0.000003439 0.000000811 40 1 0.000000224 -0.000001164 -0.000000168 41 1 -0.000000696 0.000004270 0.000000974 42 1 0.000000568 -0.000002946 0.000003821 43 1 0.000000695 -0.000004397 -0.000002312 44 1 -0.000000184 0.000001673 0.000006646 45 1 0.000000509 -0.000003071 -0.000002637 46 1 -0.000000316 0.000001669 -0.000000502 47 1 0.000000252 -0.000001825 -0.000002168 48 1 -0.000000508 0.000002906 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001827 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 0.000000062 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -7.73D-12 DEPred=-1.36D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-6.50571158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72040751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 -0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96074 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 -0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A80 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 0.00000 0.00000 1.35556 D8 3.03746 -0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02788 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.309335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763382 -1.700885 2.596247 2 9 0 -3.549675 -1.000764 1.766263 3 9 0 -6.991788 -0.957078 -1.399301 4 8 0 -0.814823 0.236787 -1.265383 5 7 0 -2.119585 2.019191 0.700786 6 7 0 1.555879 -1.052526 0.249817 7 7 0 -1.849188 2.725836 -0.421455 8 7 0 -3.659173 3.572175 0.623374 9 7 0 8.633511 0.989647 -1.670688 10 6 0 -1.514225 -0.222242 -0.134403 11 6 0 -0.878658 -1.580653 0.289011 12 6 0 -1.367562 0.817608 1.004280 13 6 0 -2.998775 -0.433036 -0.467703 14 6 0 -0.818996 -2.561777 -0.886273 15 6 0 0.489607 -1.408118 0.897896 16 6 0 -3.943030 -0.806602 0.487174 17 6 0 -3.470917 -0.247073 -1.766973 18 6 0 2.659174 -0.984094 1.074749 19 6 0 -5.286094 -0.989002 0.207884 20 6 0 -4.810047 -0.419434 -2.100337 21 6 0 -3.204245 2.529788 1.300493 22 6 0 2.417777 -1.300080 2.383188 23 6 0 -5.695327 -0.787498 -1.100863 24 6 0 3.954255 -0.573954 0.498318 25 6 0 -2.799543 3.644634 -0.422004 26 6 0 5.152421 -0.726619 1.207270 27 6 0 3.990785 -0.017070 -0.785955 28 6 0 6.357906 -0.324096 0.655504 29 6 0 5.190860 0.386956 -1.349314 30 6 0 6.380036 0.235799 -0.627379 31 6 0 7.626273 0.652422 -1.204475 32 1 0 -1.530050 -1.997431 1.061942 33 1 0 -0.313466 1.081789 1.108070 34 1 0 -1.735779 0.429435 1.952775 35 1 0 -0.160519 -2.178889 -1.666717 36 1 0 -1.815203 -2.714689 -1.308034 37 1 0 -0.436348 -3.526931 -0.546339 38 1 0 -1.012988 1.183534 -1.365879 39 1 0 -2.758178 0.034145 -2.532320 40 1 0 -5.982966 -1.275867 0.984902 41 1 0 -5.163924 -0.272638 -3.113432 42 1 0 -3.613669 2.120695 2.212697 43 1 0 3.102708 -1.306888 3.218041 44 1 0 -2.867083 4.390579 -1.200656 45 1 0 5.152880 -1.174144 2.194858 46 1 0 3.064546 0.097185 -1.336326 47 1 0 7.280866 -0.447097 1.210469 48 1 0 5.210558 0.819786 -2.343028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755588 4.676628 0.000000 4 O 4.599727 4.266360 6.292706 0.000000 5 N 5.073780 3.507211 6.083330 2.957226 0.000000 6 N 2.560109 5.326253 8.705821 3.094897 4.811222 7 N 5.960530 4.643847 6.400498 2.824445 1.353472 8 N 7.159357 4.714866 5.975925 4.773106 2.188169 9 N 9.347974 12.814226 15.748440 9.486942 11.059517 10 C 3.851017 2.891658 5.669537 1.406764 2.467392 11 C 2.834447 3.106908 6.372567 2.392343 3.829927 12 C 3.663072 2.940869 6.368566 2.407124 1.449637 13 C 5.014884 2.369896 4.133600 2.419629 2.855128 14 C 3.920842 4.114525 6.398564 2.824129 5.019518 15 C 1.745011 4.151602 7.839122 3.014469 4.311981 16 C 5.234334 1.352219 3.588365 3.734407 3.369820 17 C 6.251444 3.613587 3.610516 2.746006 3.612739 18 C 2.534319 6.247261 9.963068 4.362960 5.656510 19 C 6.542722 2.333202 2.343813 4.864704 4.395333 20 C 7.400212 4.108172 2.353828 4.133956 4.586040 21 C 5.943033 3.577857 5.813141 4.189381 1.340465 22 C 1.715535 6.006718 10.147157 5.111138 5.868193 23 C 7.497855 3.587439 1.341132 4.989544 4.889721 24 C 3.981577 7.622258 11.115917 5.148985 6.607339 25 C 7.097806 5.189503 6.301253 4.032843 2.089274 26 C 4.705541 8.724340 12.422928 6.530709 7.789613 27 C 4.968969 8.021222 11.039779 4.836130 6.610096 28 C 6.079534 9.992588 13.521731 7.446638 8.795504 29 C 6.287217 9.382406 12.256665 6.008146 7.765933 30 C 6.759387 10.288720 13.447100 7.223090 8.785674 31 C 8.190410 11.681614 14.707690 8.451541 10.023962 32 H 2.775223 2.359724 6.080348 3.304500 4.075688 33 H 3.334299 3.904266 7.419157 2.568787 2.075252 34 H 3.346361 2.317429 6.386272 3.352882 2.059638 35 H 4.388046 4.965854 6.944824 2.534694 5.202585 36 H 4.787516 3.923931 5.467592 3.116695 5.151468 37 H 3.827485 4.628439 7.092636 3.850434 5.928581 38 H 5.212850 4.584348 6.350543 0.972470 2.488772 39 H 6.458632 4.491695 4.493296 2.328696 3.847231 40 H 6.949121 2.570430 2.608405 5.836232 5.085650 41 H 8.353040 5.191087 2.597651 4.752839 5.391543 42 H 5.823243 3.153871 5.825024 4.845584 2.128019 43 H 2.452408 6.815832 11.105902 6.150696 6.683690 44 H 8.043798 6.191536 6.756485 4.633567 3.130130 45 H 4.439173 8.714827 12.667205 7.041127 8.081979 46 H 4.898321 7.387792 10.111642 3.882528 5.892295 47 H 6.780115 10.858917 14.518252 8.493392 9.731949 48 H 7.108277 9.845931 12.367098 6.148693 8.027103 6 7 8 9 10 6 N 0.000000 7 N 5.130411 0.000000 8 N 6.980270 2.254773 0.000000 9 N 7.612600 10.698687 12.768799 0.000000 10 C 3.203519 2.980900 4.424097 10.334669 0.000000 11 C 2.491470 4.471302 5.864700 10.046303 1.558366 12 C 3.551497 2.430230 3.603360 10.354057 1.549000 13 C 4.652255 3.361869 4.203366 11.780546 1.536038 14 C 3.034563 5.407051 6.926111 10.128070 2.553835 15 C 1.297454 4.929526 6.487762 8.869614 2.547015 16 C 5.509521 4.205698 4.390081 12.886126 2.574282 17 C 5.475844 3.643983 4.509530 12.167822 2.548439 18 C 1.379296 6.027233 7.802874 6.864822 4.411318 19 C 6.842396 5.099844 4.860436 14.184480 3.864205 20 C 6.815354 4.634442 4.967500 13.524029 3.842684 21 C 6.049436 2.199937 1.323639 12.301724 3.533945 22 C 2.314179 6.502385 7.985307 7.766087 4.791726 23 C 7.380689 5.253370 5.111328 14.449863 4.328415 24 C 2.458250 6.739032 8.670082 5.389329 5.516186 25 C 6.440835 1.321879 1.355371 11.803511 4.085033 26 C 3.736047 7.974630 9.821647 4.831790 6.818992 27 C 2.841436 6.462328 8.566839 4.832302 5.547228 28 C 4.873874 8.821469 10.748201 3.509340 7.912317 29 C 4.224028 7.476200 9.610422 3.509752 6.841439 30 C 5.069688 8.600164 10.652769 2.595174 7.922889 31 C 6.470818 9.731214 11.799461 1.160001 9.244392 32 H 3.327965 4.961004 5.978797 10.940195 2.140744 33 H 2.964178 2.720438 4.198894 9.369011 2.164731 34 H 3.991403 3.305040 3.917086 10.998432 2.197745 35 H 2.808526 5.334661 7.110544 9.347437 2.830013 36 H 4.068646 5.512394 6.830462 11.091855 2.771333 37 H 3.274983 6.411615 7.883663 10.194409 3.500354 38 H 3.769551 1.992452 4.082283 9.653260 1.934936 39 H 5.247117 3.539380 4.825749 11.464117 2.713514 40 H 7.577890 5.922802 5.388342 15.027511 4.725740 41 H 7.554828 5.217763 5.568714 13.929970 4.711417 42 H 6.375457 3.227746 2.152861 12.897804 3.925035 43 H 3.356744 7.350515 8.732730 7.730687 5.807874 44 H 7.161973 2.101102 2.150413 12.002121 4.923945 45 H 4.091013 8.431127 10.131603 5.633758 7.126139 46 H 2.472602 5.647263 7.818208 5.649925 4.744660 47 H 5.836512 9.802478 11.669776 3.492126 8.900161 48 H 4.856447 7.560786 9.749222 3.492492 7.154478 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166828 3.088445 1.393901 3.837523 4.492081 17 C 3.567256 3.638336 1.394849 3.628522 4.912769 18 C 3.672808 4.411995 5.890264 4.293293 2.217677 19 C 4.447710 4.387822 2.448947 4.860634 5.831852 20 C 4.744811 4.797877 2.438521 4.689571 6.168730 21 C 4.829822 2.528380 3.456452 6.032860 5.414216 22 C 3.915454 4.551349 6.182102 4.770530 2.436309 23 C 5.075544 5.073219 2.792477 5.193527 6.529442 24 C 4.941083 5.523965 7.021231 5.352799 3.585983 25 C 5.612394 3.475188 4.082790 6.531283 6.171787 26 C 6.160072 6.703434 8.326687 6.588517 4.722498 27 C 5.226070 5.710824 7.009155 5.442388 4.126573 28 C 7.353986 7.817160 9.424486 7.674126 5.972502 29 C 6.587461 6.981244 8.277666 6.710276 5.511263 30 C 7.538428 7.938897 9.403985 7.727840 6.302862 31 C 8.919135 9.262556 10.705732 9.041841 7.719960 32 H 1.093361 2.820314 2.635203 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184321 2.624641 34 H 2.746493 1.088993 2.863168 4.224694 3.072738 35 H 2.167598 4.191680 3.541375 1.090545 2.755720 36 H 2.171107 4.245504 2.704244 1.092562 3.447521 37 H 2.163665 4.706018 4.018010 1.092473 2.726275 38 H 3.224505 2.424310 2.713553 3.780874 3.754880 39 H 3.755008 3.880099 2.130444 3.634379 4.939090 40 H 5.160535 5.068034 3.424298 5.641050 6.474509 41 H 5.625925 5.705835 3.422496 5.392476 7.024420 42 H 4.988069 2.864140 3.752889 6.272109 5.569389 43 H 4.950296 5.421949 7.181672 5.813768 3.495943 44 H 6.467500 4.458298 4.880760 7.254567 7.021123 45 H 6.338529 6.921034 8.607436 6.861647 4.845923 46 H 4.583200 5.063697 6.148130 4.728058 3.726660 47 H 8.289262 8.742843 10.415732 8.629946 6.866037 48 H 7.054664 7.380796 8.513493 7.064887 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796808 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135679 2.424647 0.000000 21 C 3.512661 4.146254 6.839445 4.231994 4.779347 22 C 6.655693 7.280753 1.367527 8.011138 8.550963 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900719 7.769915 1.475711 9.254224 9.142750 25 C 4.684834 4.171938 7.311839 5.296252 4.834829 26 C 9.124262 9.134442 2.510007 10.489528 10.501685 27 C 8.074010 7.529428 2.484058 9.380450 8.907532 28 C 10.313604 10.123244 3.780474 11.671554 11.503343 29 C 9.392828 8.694987 3.763681 10.681043 10.061433 30 C 10.435253 9.928399 4.269683 11.759948 11.305613 31 C 11.783004 11.147785 5.704833 13.092679 12.514531 32 H 2.751527 3.851425 4.310060 3.981734 4.821665 33 H 4.138269 4.472275 3.620162 5.461277 5.724228 34 H 2.923650 4.159915 4.699427 4.202540 5.157463 35 H 4.563969 3.834149 4.110212 5.585829 4.990173 36 H 3.375088 3.006849 5.356554 4.162101 3.855519 37 H 4.556881 4.632065 4.321597 5.525393 5.585758 38 H 3.997448 2.872094 4.913252 5.045402 4.186477 39 H 3.350832 1.082975 6.587524 3.865994 2.145346 40 H 2.151576 3.865440 8.647531 1.082441 3.409973 41 H 3.839279 2.163303 8.902129 3.399889 1.083115 42 H 3.413938 4.632977 7.091065 4.060356 5.146439 43 H 7.573000 8.317819 2.212378 8.918188 9.575197 44 H 5.569301 4.710960 8.037667 6.064280 5.265051 45 H 9.262119 9.535483 2.740316 10.628006 10.875578 46 H 7.297130 6.558677 2.673345 8.561400 7.928419 47 H 11.252921 11.158226 4.654763 12.618530 12.536043 48 H 9.718197 8.765730 4.630847 10.952560 10.099856 21 22 23 24 25 21 C 0.000000 22 C 6.888196 0.000000 23 C 4.793369 8.844422 0.000000 24 C 7.843522 2.537865 9.783528 0.000000 25 C 2.091331 7.716199 5.337622 8.016063 0.000000 26 C 8.969211 3.031488 11.090754 1.400543 9.219334 27 C 7.912535 3.763500 9.721805 1.400290 7.723282 28 C 9.999769 4.411582 12.189339 2.421708 10.038461 29 C 9.060408 4.946479 10.952175 2.422041 8.678647 30 C 10.041788 5.207872 12.127890 2.794156 9.794233 31 C 11.273841 6.619065 13.399595 4.229328 10.874890 32 H 4.832757 4.221058 4.846771 5.693994 5.970477 33 H 3.238878 3.841733 6.110487 4.618087 3.884570 34 H 2.644493 4.519791 5.146227 5.958081 4.136263 35 H 6.343520 4.880742 5.735004 4.918796 6.513615 36 H 6.019833 5.791749 4.337320 6.413447 6.495765 37 H 6.910564 4.656933 5.955573 5.393401 7.551920 38 H 3.704531 5.656322 5.087190 5.589051 3.184289 39 H 4.595396 7.261741 3.369126 7.389947 4.182197 40 H 4.722700 8.516353 2.161401 9.973856 6.027014 41 H 5.583607 9.420756 2.144272 9.812070 5.308399 42 H 1.080324 6.936073 4.875507 8.214238 3.150689 43 H 7.627235 1.079887 9.814688 2.942655 8.520801 44 H 3.135597 8.553203 5.900967 8.606030 1.080414 45 H 9.184800 2.744470 11.344376 2.162216 9.659691 46 H 7.222750 4.025598 8.807581 2.146609 6.914327 47 H 10.899885 5.074691 13.184829 3.404349 11.000994 48 H 9.327822 5.884775 11.093452 3.405004 8.708147 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788843 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399914 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149485 8.073729 7.527954 8.391101 33 H 5.758133 4.829223 6.832900 6.067877 6.966380 34 H 7.024211 6.363454 8.231553 7.673587 8.518283 35 H 6.212585 4.762617 7.163995 5.943194 7.049099 36 H 7.669874 6.423333 8.739000 7.662038 8.736739 37 H 6.492398 5.654736 7.606869 6.901358 7.786385 38 H 6.948528 5.178368 7.790314 6.254801 7.490018 39 H 8.782988 6.971436 9.664033 8.044327 9.336831 40 H 11.151142 10.207654 12.381901 11.535507 12.558996 41 H 11.193817 9.449400 12.122709 10.524672 11.819559 42 H 9.271592 8.449240 10.384322 9.654714 10.559024 43 H 2.929375 4.299336 4.257792 5.300020 5.282804 44 H 9.813066 8.162701 10.524918 8.998974 10.153819 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797786 0.000000 33 H 8.280801 3.311163 0.000000 34 H 9.882610 2.593374 1.778220 0.000000 35 H 8.298440 3.058451 4.284257 4.731335 0.000000 36 H 10.024451 2.492500 4.744051 4.530420 1.775870 37 H 9.105272 2.474293 4.898211 4.856638 1.774414 38 H 8.657075 4.034873 2.572957 3.479160 3.481823 39 H 10.487243 4.307472 4.508505 4.617103 3.520600 40 H 13.918443 4.511657 6.141412 4.677973 6.461225 41 H 12.964914 5.797732 6.571339 6.157234 5.546246 42 H 11.839306 4.756539 3.631923 2.540548 6.742442 43 H 6.622702 5.156361 4.672044 5.294022 5.938846 44 H 11.139315 6.907508 4.774858 5.187931 7.120436 45 H 4.583610 6.828093 6.012593 7.076984 6.644808 46 H 4.597284 5.590118 4.284330 5.828525 3.961151 47 H 2.675855 8.947505 7.747377 9.089512 8.164037 48 H 2.675816 8.060169 6.518709 8.176668 6.188531 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980330 4.815873 0.000000 39 H 3.153437 4.692151 2.393192 0.000000 40 H 4.969709 6.178751 6.022915 4.948357 0.000000 41 H 4.520730 6.287318 4.733355 2.493876 4.298097 42 H 6.245875 7.042963 4.521948 5.253640 4.319453 43 H 6.830308 5.623528 6.644807 8.319555 9.356139 44 H 7.183509 8.308042 3.708114 4.556721 6.825980 45 H 7.949699 6.655016 7.500361 9.294677 11.201848 46 H 5.631997 5.100447 4.219870 5.944619 9.440913 47 H 9.706869 8.492770 8.836545 10.724853 13.291613 48 H 7.932531 7.349121 6.310282 8.009608 11.864310 41 42 43 44 45 41 H 0.000000 42 H 6.041438 0.000000 43 H 10.463958 7.607151 0.000000 44 H 5.538933 4.166622 9.360791 0.000000 45 H 11.637315 9.365290 2.295154 10.335157 0.000000 46 H 8.426304 7.828710 4.766039 7.323650 4.294959 47 H 13.175710 11.237834 4.714509 11.497717 2.454780 48 H 10.460248 10.015687 6.315953 8.905272 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627138 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8968808896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8547650706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1331 231. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000003315 -0.000002260 2 9 0.000000355 -0.000002263 -0.000000359 3 9 -0.000000294 0.000002009 0.000000496 4 8 -0.000000389 0.000001501 0.000000520 5 7 0.000000152 -0.000000894 0.000003780 6 7 0.000000221 -0.000000483 -0.000001531 7 7 0.000000142 0.000000470 0.000003912 8 7 0.000000398 -0.000001199 0.000005630 9 7 -0.000000379 0.000001988 -0.000000576 10 6 0.000000082 0.000000149 0.000000131 11 6 0.000000016 -0.000000453 -0.000001808 12 6 0.000000243 -0.000001246 0.000001533 13 6 -0.000000138 0.000000667 0.000000021 14 6 -0.000000290 0.000001117 -0.000003211 15 6 0.000000297 -0.000001321 -0.000001824 16 6 -0.000000022 -0.000000630 0.000000056 17 6 -0.000000370 0.000002424 0.000000672 18 6 -0.000000003 -0.000001465 -0.000001913 19 6 0.000000173 -0.000000103 0.000000127 20 6 -0.000000512 0.000002835 0.000000716 21 6 0.000000283 -0.000001435 0.000004004 22 6 0.000000637 -0.000003362 -0.000002197 23 6 -0.000000306 0.000001680 0.000000310 24 6 0.000000188 -0.000000841 -0.000001476 25 6 -0.000000256 0.000000991 0.000005964 26 6 0.000000312 -0.000001880 -0.000002123 27 6 -0.000000161 0.000001087 -0.000000957 28 6 0.000000043 -0.000001177 -0.000001734 29 6 -0.000000313 0.000001604 -0.000000487 30 6 -0.000000079 0.000000729 -0.000001208 31 6 -0.000000312 0.000001263 -0.000000738 32 1 0.000000214 -0.000001394 -0.000002164 33 1 0.000000363 -0.000001501 0.000001652 34 1 0.000000455 -0.000002539 0.000001088 35 1 -0.000000438 0.000002190 -0.000002691 36 1 -0.000000392 0.000001775 -0.000003081 37 1 -0.000000251 0.000000704 -0.000004462 38 1 -0.000000321 0.000001835 0.000001907 39 1 -0.000000486 0.000003393 0.000000799 40 1 0.000000187 -0.000001160 -0.000000178 41 1 -0.000000736 0.000004233 0.000000949 42 1 0.000000633 -0.000002811 0.000003711 43 1 0.000000746 -0.000004399 -0.000002346 44 1 -0.000000111 0.000001593 0.000006619 45 1 0.000000491 -0.000003167 -0.000002665 46 1 -0.000000287 0.000001700 -0.000000429 47 1 0.000000308 -0.000001911 -0.000002183 48 1 -0.000000530 0.000003009 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000102 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -2.23D-11 DEPred=-1.31D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.71092369D-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= 2.72040766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 -0.00000 0.00000 0.00000 0.00000 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D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.552542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700878 2.596254 2 9 0 -3.549672 -1.000733 1.766276 3 9 0 -6.991793 -0.957064 -1.399281 4 8 0 -0.814824 0.236764 -1.265396 5 7 0 -2.119572 2.019192 0.700767 6 7 0 1.555878 -1.052538 0.249818 7 7 0 -1.849175 2.725831 -0.421478 8 7 0 -3.659169 3.572165 0.623339 9 7 0 8.633501 0.989690 -1.670667 10 6 0 -1.514221 -0.222252 -0.134408 11 6 0 -0.878659 -1.580662 0.289017 12 6 0 -1.367550 0.817610 1.004266 13 6 0 -2.998774 -0.433041 -0.467700 14 6 0 -0.819003 -2.561795 -0.886260 15 6 0 0.489607 -1.408125 0.897900 16 6 0 -3.943029 -0.806586 0.487185 17 6 0 -3.470916 -0.247093 -1.766972 18 6 0 2.659173 -0.984100 1.074750 19 6 0 -5.286095 -0.988978 0.207901 20 6 0 -4.810049 -0.419449 -2.100330 21 6 0 -3.204238 2.529785 1.300465 22 6 0 2.417777 -1.300078 2.383190 23 6 0 -5.695330 -0.787490 -1.100848 24 6 0 3.954253 -0.573956 0.498319 25 6 0 -2.799534 3.644625 -0.422035 26 6 0 5.152427 -0.726690 1.207241 27 6 0 3.990771 -0.016994 -0.785921 28 6 0 6.357910 -0.324156 0.655480 29 6 0 5.190846 0.387041 -1.349275 30 6 0 6.380030 0.235817 -0.627369 31 6 0 7.626266 0.652452 -1.204459 32 1 0 -1.530053 -1.997430 1.061952 33 1 0 -0.313452 1.081789 1.108048 34 1 0 -1.735763 0.429446 1.952766 35 1 0 -0.160517 -2.178920 -1.666703 36 1 0 -1.815210 -2.714697 -1.308025 37 1 0 -0.436368 -3.526951 -0.546317 38 1 0 -1.012986 1.183510 -1.365901 39 1 0 -2.758177 0.034107 -2.532324 40 1 0 -5.982968 -1.275826 0.984925 41 1 0 -5.163928 -0.272665 -3.113426 42 1 0 -3.613664 2.120696 2.212670 43 1 0 3.102710 -1.306875 3.218042 44 1 0 -2.867074 4.390565 -1.200691 45 1 0 5.152892 -1.174279 2.194801 46 1 0 3.064525 0.097313 -1.336269 47 1 0 7.280878 -0.447211 1.210421 48 1 0 5.210536 0.819932 -2.342963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755586 4.676628 0.000000 4 O 4.599731 4.266360 6.292702 0.000000 5 N 5.073776 3.507198 6.083325 2.957231 0.000000 6 N 2.560109 5.326253 8.705821 3.094899 4.811217 7 N 5.960529 4.643839 6.400495 2.824453 1.353473 8 N 7.159352 4.714837 5.975892 4.773104 2.188168 9 N 9.347971 12.814214 15.748439 9.486938 11.059482 10 C 3.851016 2.891659 5.669536 1.406764 2.467394 11 C 2.834447 3.106915 6.372568 2.392344 3.829928 12 C 3.663069 2.940865 6.368565 2.407125 1.449637 13 C 5.014882 2.369897 4.133599 2.419627 2.855128 14 C 3.920844 4.114537 6.398569 2.824127 5.019519 15 C 1.745011 4.151605 7.839122 3.014473 4.311981 16 C 5.234332 1.352219 3.588364 3.734406 3.369812 17 C 6.251440 3.613587 3.610516 2.746002 3.612743 18 C 2.534318 6.247259 9.963066 4.362962 5.656502 19 C 6.542720 2.333202 2.343813 4.864701 4.395324 20 C 7.400209 4.108172 2.353828 4.133952 4.586042 21 C 5.943028 3.577829 5.813116 4.189379 1.340465 22 C 1.715536 6.006717 10.147155 5.111142 5.868189 23 C 7.497852 3.587439 1.341132 4.989540 4.889716 24 C 3.981576 7.622253 11.115915 5.148985 6.607325 25 C 7.097805 5.189486 6.301237 4.032847 2.089274 26 C 4.705541 8.724342 12.422927 6.530717 7.789631 27 C 4.968965 8.021206 11.039776 4.836117 6.610037 28 C 6.079533 9.992588 13.521730 7.446644 8.795512 29 C 6.287213 9.382389 12.256663 6.008135 7.765873 30 C 6.759384 10.288711 13.447098 7.223088 8.785647 31 C 8.190406 11.681604 14.707690 8.451538 10.023932 32 H 2.775223 2.359733 6.080348 3.304500 4.075688 33 H 3.334300 3.904265 7.419155 2.568790 2.075252 34 H 3.346353 2.317425 6.386273 3.352883 2.059636 35 H 4.388042 4.965867 6.944838 2.534697 5.202590 36 H 4.787521 3.923947 5.467597 3.116683 5.151464 37 H 3.827492 4.628447 7.092634 3.850435 5.928582 38 H 5.212853 4.584346 6.350536 0.972470 2.488777 39 H 6.458626 4.491694 4.493297 2.328690 3.847239 40 H 6.949121 2.570430 2.608404 5.836230 5.085638 41 H 8.353037 5.191088 2.597650 4.752835 5.391547 42 H 5.823237 3.153836 5.824994 4.845580 2.128019 43 H 2.452410 6.815830 11.105900 6.150700 6.683683 44 H 8.043797 6.191520 6.756470 4.633571 3.130130 45 H 4.439175 8.714836 12.667200 7.041139 8.082024 46 H 4.898315 7.387767 10.111638 3.882502 5.892198 47 H 6.780116 10.858921 14.518251 8.493402 9.731975 48 H 7.108272 9.845909 12.367097 6.148675 8.027017 6 7 8 9 10 6 N 0.000000 7 N 5.130409 0.000000 8 N 6.980266 2.254774 0.000000 9 N 7.612601 10.698652 12.768766 0.000000 10 C 3.203516 2.980905 4.424090 10.334659 0.000000 11 C 2.491470 4.471307 5.864693 10.046306 1.558366 12 C 3.551489 2.430230 3.603359 10.354028 1.549000 13 C 4.652254 3.361873 4.203351 11.780540 1.536038 14 C 3.034567 5.407057 6.926102 10.128089 2.553835 15 C 1.297454 4.929529 6.487759 8.869615 2.547015 16 C 5.509521 4.205694 4.390053 12.886118 2.574283 17 C 5.475842 3.643992 4.509518 12.167820 2.548438 18 C 1.379295 6.027228 7.802869 6.864821 4.411314 19 C 6.842397 5.099838 4.860401 14.184474 3.864204 20 C 6.815353 4.634448 4.967482 13.524028 3.842684 21 C 6.049430 2.199937 1.323638 12.301691 3.533939 22 C 2.314179 6.502384 7.985306 7.766081 4.791725 23 C 7.380689 5.253369 5.111297 14.449860 4.328414 24 C 2.458250 6.739020 8.670072 5.389328 5.516181 25 C 6.440834 1.321879 1.355370 11.803476 4.085033 26 C 3.736040 7.974651 9.821676 4.831790 6.818994 27 C 2.841445 6.462266 8.566777 4.832301 5.547210 28 C 4.873870 8.821480 10.748220 3.509340 7.912317 29 C 4.224035 7.476137 9.610358 3.509752 6.841423 30 C 5.069689 8.600137 10.652746 2.595174 7.922881 31 C 6.470820 9.731183 11.799433 1.160001 9.244383 32 H 3.327965 4.961008 5.978787 10.940197 2.140744 33 H 2.964170 2.720436 4.198897 9.368976 2.164732 34 H 3.991392 3.305039 3.917084 10.998399 2.197746 35 H 2.808523 5.334672 7.110544 9.347452 2.830016 36 H 4.068647 5.512392 6.830445 11.091869 2.771328 37 H 3.274996 6.411622 7.883653 10.194446 3.500353 38 H 3.769551 1.992461 4.082283 9.653246 1.934936 39 H 5.247112 3.539397 4.825748 11.464114 2.713512 40 H 7.577892 5.922793 5.388302 15.027505 4.725740 41 H 7.554827 5.217773 5.568701 13.929973 4.711417 42 H 6.375450 3.227747 2.152860 12.897773 3.925027 43 H 3.356744 7.350510 8.732727 7.730676 5.807873 44 H 7.161972 2.101102 2.150413 12.002086 4.923946 45 H 4.091000 8.431175 10.131665 5.633760 7.126147 46 H 2.472619 5.647158 7.818102 5.649925 4.744630 47 H 5.836505 9.802507 11.669819 3.492126 8.900165 48 H 4.856458 7.560693 9.749123 3.492490 7.154455 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532142 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870976 2.495324 0.000000 16 C 3.166832 3.088443 1.393901 3.837532 4.492082 17 C 3.567253 3.638338 1.394848 3.628518 4.912767 18 C 3.672808 4.411986 5.890261 4.293296 2.217677 19 C 4.447714 4.387819 2.448947 4.860643 5.831853 20 C 4.744810 4.797878 2.438520 4.689570 6.168729 21 C 4.829815 2.528380 3.456438 6.032852 5.414212 22 C 3.915454 4.551345 6.182100 4.770533 2.436310 23 C 5.075546 5.073217 2.792476 5.193531 6.529443 24 C 4.941083 5.523950 7.021227 5.352806 3.585983 25 C 5.612395 3.475187 4.082786 6.531283 6.171788 26 C 6.160065 6.703444 8.326688 6.588500 4.722493 27 C 5.226079 5.710774 7.009144 5.442427 4.126579 28 C 7.353981 7.817161 9.424485 7.674117 5.972499 29 C 6.587469 6.981196 8.277655 6.710313 5.511267 30 C 7.538430 7.938873 9.403979 7.727854 6.302862 31 C 8.919137 9.262530 10.705726 9.041858 7.719961 32 H 1.093361 2.820316 2.635202 2.149332 2.110265 33 H 2.842343 1.091642 3.462463 4.184322 2.624641 34 H 2.746492 1.088993 2.863169 4.224694 3.072732 35 H 2.167598 4.191681 3.541384 1.090545 2.755716 36 H 2.171107 4.245501 2.704242 1.092562 3.447523 37 H 2.163665 4.706019 4.018007 1.092473 2.726282 38 H 3.224506 2.424312 2.713550 3.780872 3.754883 39 H 3.755001 3.880101 2.130442 3.634368 4.939086 40 H 5.160541 5.068031 3.424298 5.641062 6.474511 41 H 5.625922 5.705837 3.422496 5.392472 7.024419 42 H 4.988060 2.864141 3.752872 6.272098 5.569383 43 H 4.950297 5.421943 7.181670 5.813773 3.495943 44 H 6.467501 4.458297 4.880758 7.254569 7.021125 45 H 6.338514 6.921066 8.607439 6.861608 4.845912 46 H 4.583215 5.063617 6.148112 4.728124 3.726669 47 H 8.289254 8.742858 10.415735 8.629925 6.866031 48 H 7.054677 7.380729 8.513479 7.064942 6.144478 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796805 0.000000 19 C 1.383868 2.783054 7.992417 0.000000 20 C 2.756236 1.390723 8.135677 2.424648 0.000000 21 C 3.512635 4.146244 6.839439 4.231964 4.779332 22 C 6.655692 7.280752 1.367527 8.011137 8.550961 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769911 1.475711 9.254221 9.142748 25 C 4.684820 4.171940 7.311835 5.296233 4.834826 26 C 9.124263 9.134441 2.510006 10.489529 10.501683 27 C 8.073998 7.529422 2.484058 9.380441 8.907529 28 C 10.313603 10.123243 3.780472 11.671553 11.503342 29 C 9.392816 8.694982 3.763681 10.681035 10.061432 30 C 10.435247 9.928396 4.269682 11.759943 11.305612 31 C 11.782998 11.147783 5.704832 13.092674 12.514531 32 H 2.751531 3.851421 4.310059 3.981737 4.821662 33 H 4.138268 4.472276 3.620152 5.461274 5.724229 34 H 2.923649 4.159917 4.699413 4.202539 5.157465 35 H 4.563982 3.834156 4.110207 5.585844 4.990183 36 H 3.375098 3.006837 5.356555 4.162112 3.855512 37 H 4.556883 4.632057 4.321611 5.525396 5.585751 38 H 3.997444 2.872091 4.913253 5.045396 4.186473 39 H 3.350832 1.082975 6.587518 3.865994 2.145347 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413906 4.632964 7.091057 4.060320 5.146420 43 H 7.572998 8.317816 2.212377 8.918186 9.575195 44 H 5.569289 4.710963 8.037665 6.064263 5.265049 45 H 9.262123 9.535480 2.740313 10.628007 10.875574 46 H 7.297112 6.558668 2.673346 8.561387 7.928414 47 H 11.252924 11.158225 4.654762 12.618532 12.536042 48 H 9.718182 8.765725 4.630848 10.952549 10.099855 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793345 8.844421 0.000000 24 C 7.843510 2.537864 9.783526 0.000000 25 C 2.091330 7.716198 5.337609 8.016053 0.000000 26 C 8.969235 3.031491 11.090753 1.400543 9.219361 27 C 7.912475 3.763493 9.721800 1.400290 7.723219 28 C 9.999784 4.411582 12.189338 2.421707 10.038478 29 C 9.060348 4.946471 10.952171 2.422041 8.678582 30 C 10.041764 5.207868 12.127887 2.794154 9.794208 31 C 11.273812 6.619060 13.399592 4.229327 10.874860 32 H 4.832748 4.221058 4.846771 5.693994 5.970476 33 H 3.238883 3.841730 6.110486 4.618069 3.884570 34 H 2.644492 4.519781 5.146228 5.958063 4.136262 35 H 6.343519 4.880737 5.735017 4.918796 6.513623 36 H 6.019819 5.791753 4.337324 6.413451 6.495757 37 H 6.910554 4.656944 5.955571 5.393422 7.551920 38 H 3.704532 5.656326 5.087184 5.589048 3.184294 39 H 4.595395 7.261738 3.369127 7.389942 4.182209 40 H 4.722666 8.516352 2.161401 9.973854 6.026991 41 H 5.583596 9.420755 2.144272 9.812069 5.308400 42 H 1.080324 6.936069 4.875478 8.214226 3.150688 43 H 7.627231 1.079887 9.814687 2.942651 8.520798 44 H 3.135596 8.553203 5.900954 8.606021 1.080413 45 H 9.184854 2.744479 11.344374 2.162215 9.659748 46 H 7.222651 4.025589 8.807574 2.146609 6.914220 47 H 10.899921 5.074693 13.184829 3.404348 11.001033 48 H 9.327733 5.884766 11.093447 3.405004 8.708047 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803780 6.149492 8.073724 7.527961 8.391103 33 H 5.758148 4.829159 6.832904 6.067817 6.966350 34 H 7.024217 6.363404 8.231550 7.673538 8.518256 35 H 6.212559 4.762656 7.163977 5.943231 7.049108 36 H 7.669856 6.423364 8.738989 7.662069 8.736749 37 H 6.492385 5.654800 7.606867 6.901421 7.786416 38 H 6.948542 5.178336 7.790323 6.254771 7.490008 39 H 8.782984 6.971429 9.664030 8.044322 9.336828 40 H 11.151143 10.207645 12.381901 11.535498 12.558991 41 H 11.193814 9.449400 12.122708 10.524675 11.819560 42 H 9.271615 8.449183 10.384336 9.654657 10.559001 43 H 2.929381 4.299322 4.257792 5.300005 5.282794 44 H 9.813095 8.162638 10.524937 8.998908 10.153795 45 H 1.084255 3.402137 2.131733 3.872937 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872373 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280769 3.311167 0.000000 34 H 9.882580 2.593374 1.778220 0.000000 35 H 8.298453 3.058451 4.284256 4.731334 0.000000 36 H 10.024464 2.492504 4.744048 4.530420 1.775871 37 H 9.105307 2.474290 4.898216 4.856637 1.774414 38 H 8.657064 4.034873 2.572959 3.479162 3.481826 39 H 10.487241 4.307464 4.508506 4.617104 3.520600 40 H 13.918437 4.511662 6.141410 4.677972 6.461241 41 H 12.964916 5.797727 6.571340 6.157238 5.546254 42 H 11.839279 4.756526 3.631930 2.540549 6.742436 43 H 6.622691 5.156363 4.672039 5.294011 5.938842 44 H 11.139286 6.907507 4.774857 5.187930 7.120446 45 H 4.583611 6.828079 6.012636 7.077011 6.644759 46 H 4.597285 5.590131 4.284228 5.828450 3.961227 47 H 2.675854 8.947498 7.747397 9.089522 8.164007 48 H 2.675816 8.060181 6.518627 8.176603 6.188590 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980318 4.815874 0.000000 39 H 3.153414 4.692138 2.393190 0.000000 40 H 4.969726 6.178757 6.022909 4.948357 0.000000 41 H 4.520720 6.287308 4.733351 2.493878 4.298097 42 H 6.245859 7.042949 4.521948 5.253634 4.319412 43 H 6.830313 5.623541 6.644810 8.319551 9.356138 44 H 7.183501 8.308044 3.708119 4.556734 6.825957 45 H 7.949661 6.654969 7.500387 9.294671 11.201852 46 H 5.632053 5.100546 4.219810 5.944611 9.440900 47 H 9.706847 8.492750 8.836563 10.724850 13.291616 48 H 7.932579 7.349208 6.310235 8.009604 11.864298 41 42 43 44 45 41 H 0.000000 42 H 6.041423 0.000000 43 H 10.463956 7.607147 0.000000 44 H 5.538936 4.166621 9.360788 0.000000 45 H 11.637308 9.365345 2.295180 10.335217 0.000000 46 H 8.426305 7.828618 4.766021 7.323542 4.294959 47 H 13.175709 11.237868 4.714515 11.497759 2.454782 48 H 10.460253 10.015602 6.315934 8.905167 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833802 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8980739934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8559580995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1629 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3610 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000828 -0.000003797 -0.000002251 2 9 0.000000455 -0.000002291 -0.000000379 3 9 -0.000000426 0.000002046 0.000000451 4 8 -0.000000055 0.000001873 0.000000742 5 7 0.000000324 -0.000000988 0.000002853 6 7 -0.000000170 -0.000000353 -0.000001865 7 7 -0.000000159 0.000000739 0.000004562 8 7 0.000000168 -0.000000176 0.000005843 9 7 -0.000000192 0.000001927 -0.000000615 10 6 -0.000000193 0.000000333 0.000000182 11 6 -0.000000017 -0.000000394 -0.000001860 12 6 0.000000321 -0.000001478 0.000001583 13 6 -0.000000060 0.000000626 0.000000799 14 6 -0.000000243 0.000001307 -0.000002859 15 6 0.000000073 -0.000001043 -0.000002003 16 6 0.000000211 -0.000000487 -0.000000291 17 6 -0.000000528 0.000002363 0.000000377 18 6 0.000000598 -0.000001690 -0.000001678 19 6 -0.000000185 -0.000000206 -0.000000108 20 6 -0.000000460 0.000002969 0.000000627 21 6 0.000000473 -0.000001892 0.000004413 22 6 0.000000322 -0.000003070 -0.000002216 23 6 -0.000000200 0.000001477 0.000000596 24 6 -0.000000053 -0.000000759 -0.000001671 25 6 0.000000149 0.000000222 0.000005066 26 6 0.000000133 -0.000001776 -0.000001955 27 6 -0.000000193 0.000000650 -0.000000524 28 6 0.000000408 -0.000000943 -0.000002020 29 6 -0.000000220 0.000001739 -0.000000738 30 6 -0.000000120 0.000000465 -0.000000812 31 6 -0.000000446 0.000001397 -0.000000791 32 1 0.000000164 -0.000001445 -0.000002195 33 1 0.000000223 -0.000001489 0.000001575 34 1 0.000000528 -0.000002639 0.000001132 35 1 -0.000000435 0.000002176 -0.000002817 36 1 -0.000000346 0.000001748 -0.000003071 37 1 -0.000000193 0.000000702 -0.000004456 38 1 -0.000000226 0.000001729 0.000001969 39 1 -0.000000723 0.000003416 0.000000807 40 1 0.000000229 -0.000001160 -0.000000180 41 1 -0.000000684 0.000004258 0.000000979 42 1 0.000000576 -0.000003003 0.000003830 43 1 0.000000662 -0.000004410 -0.000002325 44 1 -0.000000185 0.000001706 0.000006636 45 1 0.000000502 -0.000003066 -0.000002674 46 1 -0.000000341 0.000001658 -0.000000519 47 1 0.000000220 -0.000001838 -0.000002184 48 1 -0.000000516 0.000002870 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006636 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000093 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 6.73D-11 DEPred=-7.55D-11 R=-8.91D-01 Trust test=-8.91D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.25523491D-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= 2.72040742D-03 Quartic linear search produced a step of -0.79413. Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 0.00000 2.56128 R15 2.19208 0.00000 0.00000 -0.00000 0.00000 2.19209 R16 2.94489 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-0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64439 0.00000 -0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 -0.00000 -0.00000 1.87490 A3 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 0.00000 -0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 0.00000 1.92926 A12 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 0.00000 -0.00000 0.00000 0.00000 1.92106 A15 1.94513 0.00000 0.00000 -0.00000 0.00000 1.94513 A16 1.96074 -0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A19 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 0.00000 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-0.00230 -0.00000 -0.00000 -0.00000 -0.00000 -0.00230 D100 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 -0.00000 -0.00000 -0.00001 -3.13067 D102 0.02399 -0.00000 -0.00001 -0.00000 -0.00001 0.02398 D103 0.00931 0.00000 -0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 -0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 -0.00000 0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00001 -0.00616 D107 -0.00716 0.00000 0.00000 -0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12350 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 -0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 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 0.000034 0.000004 NO Predicted change in Energy=-2.129668D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763387 -1.700905 2.596247 2 9 0 -3.549681 -1.000738 1.766269 3 9 0 -6.991785 -0.957086 -1.399306 4 8 0 -0.814823 0.236784 -1.265384 5 7 0 -2.119585 2.019196 0.700781 6 7 0 1.555877 -1.052520 0.249821 7 7 0 -1.849189 2.725838 -0.421462 8 7 0 -3.659170 3.572182 0.623370 9 7 0 8.633504 0.989666 -1.670685 10 6 0 -1.514225 -0.222240 -0.134402 11 6 0 -0.878659 -1.580650 0.289017 12 6 0 -1.367561 0.817614 1.004278 13 6 0 -2.998775 -0.433035 -0.467702 14 6 0 -0.819001 -2.561779 -0.886264 15 6 0 0.489607 -1.408117 0.897899 16 6 0 -3.943032 -0.806589 0.487177 17 6 0 -3.470912 -0.247087 -1.766976 18 6 0 2.659175 -0.984102 1.074750 19 6 0 -5.286095 -0.988992 0.207885 20 6 0 -4.810041 -0.419452 -2.100342 21 6 0 -3.204243 2.529796 1.300490 22 6 0 2.417783 -1.300105 2.383185 23 6 0 -5.695325 -0.787503 -1.100866 24 6 0 3.954255 -0.573957 0.498318 25 6 0 -2.799541 3.644639 -0.422010 26 6 0 5.152424 -0.726636 1.207262 27 6 0 3.990780 -0.017054 -0.785946 28 6 0 6.357907 -0.324109 0.655496 29 6 0 5.190854 0.386978 -1.349305 30 6 0 6.380032 0.235806 -0.627378 31 6 0 7.626268 0.652435 -1.204473 32 1 0 -1.530052 -1.997424 1.061949 33 1 0 -0.313465 1.081795 1.108068 34 1 0 -1.735779 0.429444 1.952774 35 1 0 -0.160533 -2.178888 -1.666715 36 1 0 -1.815210 -2.714699 -1.308016 37 1 0 -0.436342 -3.526928 -0.546330 38 1 0 -1.012990 1.183529 -1.365886 39 1 0 -2.758171 0.034121 -2.532324 40 1 0 -5.982970 -1.275846 0.984904 41 1 0 -5.163915 -0.272668 -3.113439 42 1 0 -3.613666 2.120704 2.212694 43 1 0 3.102718 -1.306926 3.218035 44 1 0 -2.867082 4.390583 -1.200662 45 1 0 5.152886 -1.174176 2.194844 46 1 0 3.064539 0.097214 -1.336311 47 1 0 7.280870 -0.447122 1.210455 48 1 0 5.210548 0.819825 -2.343012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447658 0.000000 3 F 8.755593 4.676628 0.000000 4 O 4.599737 4.266360 6.292704 0.000000 5 N 5.073802 3.507198 6.083334 2.957228 0.000000 6 N 2.560109 5.326258 8.705817 3.094894 4.811218 7 N 5.960552 4.643836 6.400501 2.824449 1.353472 8 N 7.159379 4.714849 5.975936 4.773110 2.188169 9 N 9.347974 12.814226 15.748434 9.486938 11.059508 10 C 3.851027 2.891659 5.669537 1.406764 2.467393 11 C 2.834447 3.106917 6.372564 2.392343 3.829927 12 C 3.663092 2.940864 6.368569 2.407125 1.449637 13 C 5.014892 2.369897 4.133600 2.419628 2.855129 14 C 3.920834 4.114535 6.398556 2.824129 5.019518 15 C 1.745011 4.151611 7.839121 3.014470 4.311984 16 C 5.234345 1.352219 3.588365 3.734407 3.369814 17 C 6.251447 3.613587 3.610516 2.746004 3.612748 18 C 2.534319 6.247270 9.963068 4.362964 5.656518 19 C 6.542731 2.333202 2.343813 4.864702 4.395330 20 C 7.400214 4.108172 2.353828 4.133953 4.586049 21 C 5.943055 3.577841 5.813151 4.189384 1.340465 22 C 1.715535 6.006733 10.147161 5.111147 5.868215 23 C 7.497860 3.587439 1.341132 4.989542 4.889725 24 C 3.981577 7.622264 11.115915 5.148986 6.607342 25 C 7.097829 5.189489 6.301261 4.032848 2.089274 26 C 4.705541 8.724348 12.422927 6.530711 7.789623 27 C 4.968969 8.021222 11.039774 4.836126 6.610085 28 C 6.079534 9.992595 13.521729 7.446639 8.795510 29 C 6.287216 9.382404 12.256660 6.008141 7.765919 30 C 6.759387 10.288722 13.447095 7.223088 8.785669 31 C 8.190410 11.681615 14.707685 8.451538 10.023955 32 H 2.775222 2.359735 6.080346 3.304500 4.075687 33 H 3.334322 3.904263 7.419160 2.568790 2.075253 34 H 3.346382 2.317422 6.386275 3.352882 2.059637 35 H 4.388045 4.965858 6.944805 2.534687 5.202580 36 H 4.787506 3.923937 5.467583 3.116705 5.151473 37 H 3.827466 4.628459 7.092637 3.850431 5.928582 38 H 5.212866 4.584345 6.350538 0.972470 2.488775 39 H 6.458632 4.491695 4.493296 2.328693 3.847243 40 H 6.949132 2.570430 2.608405 5.836231 5.085644 41 H 8.353041 5.191087 2.597651 4.752836 5.391555 42 H 5.823264 3.153853 5.825034 4.845586 2.128018 43 H 2.452408 6.815848 11.105909 6.150708 6.683718 44 H 8.043820 6.191523 6.756493 4.633573 3.130130 45 H 4.439174 8.714840 12.667205 7.041132 8.081997 46 H 4.898320 7.387788 10.111636 3.882520 5.892274 47 H 6.780115 10.858925 14.518250 8.493394 9.731959 48 H 7.108276 9.845926 12.367091 6.148684 8.027080 6 7 8 9 10 6 N 0.000000 7 N 5.130408 0.000000 8 N 6.980266 2.254773 0.000000 9 N 7.612600 10.698678 12.768787 0.000000 10 C 3.203516 2.980901 4.424099 10.334664 0.000000 11 C 2.491471 4.471303 5.864701 10.046304 1.558366 12 C 3.551492 2.430230 3.603361 10.354049 1.549000 13 C 4.652252 3.361870 4.203370 11.780542 1.536038 14 C 3.034567 5.407053 6.926112 10.128076 2.553835 15 C 1.297454 4.929530 6.487765 8.869614 2.547016 16 C 5.509521 4.205692 4.390076 12.886123 2.574283 17 C 5.475838 3.643993 4.509547 12.167815 2.548439 18 C 1.379295 6.027243 7.802881 6.864822 4.411320 19 C 6.842396 5.099840 4.860434 14.184476 3.864205 20 C 6.815347 4.634451 4.967519 13.524021 3.842684 21 C 6.049432 2.199936 1.323639 12.301713 3.533946 22 C 2.314179 6.502409 7.985330 7.766087 4.791735 23 C 7.380685 5.253372 5.111338 14.449857 4.328415 24 C 2.458249 6.739036 8.670084 5.389329 5.516186 25 C 6.440833 1.321879 1.355371 11.803500 4.085035 26 C 3.736046 7.974641 9.821657 4.831790 6.818994 27 C 2.841436 6.462317 8.566827 4.832301 5.547223 28 C 4.873874 8.821476 10.748206 3.509340 7.912318 29 C 4.224028 7.476187 9.610405 3.509752 6.841434 30 C 5.069688 8.600160 10.652763 2.595174 7.922886 31 C 6.470818 9.731207 11.799451 1.160001 9.244388 32 H 3.327966 4.961004 5.978796 10.940195 2.140744 33 H 2.964174 2.720439 4.198893 9.369003 2.164732 34 H 3.991399 3.305040 3.917085 10.998424 2.197745 35 H 2.808537 5.334657 7.110539 9.347451 2.830007 36 H 4.068652 5.512403 6.830470 11.091866 2.771338 37 H 3.274979 6.411616 7.883666 10.194406 3.500354 38 H 3.769549 1.992456 4.082287 9.653256 1.934935 39 H 5.247106 3.539397 4.825772 11.464107 2.713513 40 H 7.577891 5.922794 5.388333 15.027509 4.725740 41 H 7.554819 5.217777 5.568741 13.929961 4.711417 42 H 6.375452 3.227746 2.152861 12.897793 3.925035 43 H 3.356744 7.350544 8.732760 7.730687 5.807885 44 H 7.161971 2.101103 2.150413 12.002110 4.923948 45 H 4.091013 8.431146 10.131622 5.633758 7.126144 46 H 2.472602 5.647242 7.818185 5.649925 4.744651 47 H 5.836511 9.802489 11.669787 3.492126 8.900162 48 H 4.856447 7.560763 9.749194 3.492491 7.154469 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528183 0.000000 14 C 1.532141 3.910929 3.075412 0.000000 15 C 1.507534 2.900736 3.870976 2.495321 0.000000 16 C 3.166831 3.088444 1.393900 3.837526 4.492084 17 C 3.567250 3.638341 1.394849 3.628510 4.912765 18 C 3.672808 4.412001 5.890266 4.293291 2.217677 19 C 4.447711 4.387822 2.448947 4.860633 5.831854 20 C 4.744806 4.797882 2.438521 4.689558 6.168726 21 C 4.829822 2.528380 3.456455 6.032860 5.414218 22 C 3.915454 4.551368 6.182108 4.770523 2.436309 23 C 5.075542 5.073221 2.792477 5.193520 6.529441 24 C 4.941083 5.523965 7.021231 5.352801 3.585983 25 C 5.612397 3.475189 4.082794 6.531286 6.171791 26 C 6.160071 6.703440 8.326688 6.588514 4.722497 27 C 5.226071 5.710814 7.009151 5.442396 4.126573 28 C 7.353985 7.817163 9.424486 7.674125 5.972502 29 C 6.587462 6.981232 8.277660 6.710285 5.511263 30 C 7.538428 7.938892 9.403982 7.727845 6.302862 31 C 8.919135 9.262550 10.705728 9.041847 7.719960 32 H 1.093361 2.820313 2.635202 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184323 2.624644 34 H 2.746493 1.088993 2.863168 4.224693 3.072740 35 H 2.167598 4.191676 3.541363 1.090545 2.755725 36 H 2.171108 4.245507 2.704246 1.092562 3.447521 37 H 2.163665 4.706018 4.018012 1.092473 2.726268 38 H 3.224505 2.424312 2.713550 3.780873 3.754884 39 H 3.754998 3.880105 2.130443 3.634362 4.939083 40 H 5.160538 5.068032 3.424298 5.641052 6.474513 41 H 5.625917 5.705841 3.422496 5.392459 7.024414 42 H 4.988067 2.864140 3.752891 6.272108 5.569390 43 H 4.950296 5.421972 7.181681 5.813759 3.495943 44 H 6.467503 4.458299 4.880764 7.254571 7.021128 45 H 6.338528 6.921048 8.607439 6.861640 4.845922 46 H 4.583201 5.063679 6.148123 4.728072 3.726660 47 H 8.289261 8.742849 10.415733 8.629942 6.866036 48 H 7.054665 7.380778 8.513485 7.064900 6.144470 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630679 6.796806 0.000000 19 C 1.383869 2.783054 7.992422 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512656 4.146268 6.839452 4.231993 4.779362 22 C 6.655703 7.280756 1.367527 8.011146 8.550965 23 C 2.364904 2.384065 8.635371 1.385964 1.384970 24 C 7.900721 7.769910 1.475711 9.254225 9.142746 25 C 4.684829 4.171955 7.311848 5.296249 4.834847 26 C 9.124266 9.134439 2.510007 10.489531 10.501682 27 C 8.074007 7.529421 2.484058 9.380447 8.907526 28 C 10.313606 10.123240 3.780473 11.671556 11.503339 29 C 9.392824 8.694980 3.763681 10.681039 10.061426 30 C 10.435252 9.928392 4.269683 11.759946 11.305606 31 C 11.783002 11.147778 5.704833 13.092676 12.514524 32 H 2.751531 3.851420 4.310060 3.981736 4.821660 33 H 4.138268 4.472279 3.620169 5.461277 5.724233 34 H 2.923649 4.159919 4.699432 4.202540 5.157467 35 H 4.563963 3.834126 4.110219 5.585819 4.990148 36 H 3.375089 3.006843 5.356554 4.162099 3.855510 37 H 4.556891 4.632057 4.321585 5.525402 5.585750 38 H 3.997444 2.872093 4.913260 5.045397 4.186475 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647535 1.082441 3.409973 41 H 3.839279 2.163302 8.902124 3.399889 1.083115 42 H 3.413932 4.632989 7.091070 4.060355 5.146453 43 H 7.573012 8.317824 2.212378 8.918199 9.575202 44 H 5.569297 4.710977 8.037677 6.064277 5.265068 45 H 9.262126 9.535481 2.740316 10.628012 10.875576 46 H 7.297124 6.558669 2.673345 8.561395 7.928411 47 H 11.252925 11.158222 4.654763 12.618533 12.536039 48 H 9.718191 8.765721 4.630847 10.952553 10.099847 21 22 23 24 25 21 C 0.000000 22 C 6.888218 0.000000 23 C 4.793378 8.844427 0.000000 24 C 7.843523 2.537865 9.783526 0.000000 25 C 2.091331 7.716223 5.337630 8.016067 0.000000 26 C 8.969220 3.031488 11.090753 1.400543 9.219345 27 C 7.912522 3.763500 9.721800 1.400290 7.723271 28 C 9.999775 4.411582 12.189337 2.421708 10.038468 29 C 9.060393 4.946478 10.952170 2.422041 8.678632 30 C 10.041782 5.207872 12.127886 2.794156 9.794228 31 C 11.273832 6.619065 13.399589 4.229328 10.874881 32 H 4.832756 4.221057 4.846769 5.693994 5.970478 33 H 3.238878 3.841756 6.110490 4.618089 3.884570 34 H 2.644492 4.519809 5.146230 5.958082 4.136263 35 H 6.343515 4.880744 5.734986 4.918806 6.513611 36 H 6.019837 5.791742 4.337313 6.413451 6.495776 37 H 6.910566 4.656912 5.955574 5.393391 7.551923 38 H 3.704535 5.656339 5.087186 5.589056 3.184294 39 H 4.595414 7.261741 3.369127 7.389940 4.182221 40 H 4.722693 8.516363 2.161401 9.973859 6.027006 41 H 5.583627 9.420757 2.144273 9.812064 5.308423 42 H 1.080324 6.936093 4.875515 8.214239 3.150689 43 H 7.627264 1.079887 9.814696 2.942655 8.520832 44 H 3.135597 8.553227 5.900974 8.606034 1.080414 45 H 9.184817 2.744470 11.344377 2.162216 9.659710 46 H 7.222728 4.025598 8.807575 2.146609 6.914305 47 H 10.899895 5.074691 13.184828 3.404348 11.001006 48 H 9.327798 5.884775 11.093444 3.405004 8.708120 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149486 8.073728 7.527954 8.391101 33 H 5.758142 4.829211 6.832905 6.067864 6.966375 34 H 7.024218 6.363445 8.231556 7.673576 8.518279 35 H 6.212591 4.762634 7.164002 5.943211 7.049111 36 H 7.669872 6.423346 8.739001 7.662052 8.736747 37 H 6.492382 5.654736 7.606856 6.901360 7.786379 38 H 6.948536 5.178363 7.790320 6.254794 7.490017 39 H 8.782981 6.971427 9.664026 8.044317 9.336823 40 H 11.151146 10.207652 12.381904 11.535504 12.558996 41 H 11.193811 9.449392 12.122702 10.524664 11.819550 42 H 9.271600 8.449228 10.384327 9.654699 10.559018 43 H 2.929375 4.299336 4.257792 5.300020 5.282804 44 H 9.813078 8.162690 10.524925 8.998959 10.153814 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280794 3.311163 0.000000 34 H 9.882604 2.593372 1.778220 0.000000 35 H 8.298453 3.058451 4.284258 4.731332 0.000000 36 H 10.024461 2.492496 4.744057 4.530419 1.775871 37 H 9.105268 2.474297 4.898210 4.856638 1.774414 38 H 8.657072 4.034873 2.572962 3.479162 3.481815 39 H 10.487234 4.307465 4.508510 4.617106 3.520570 40 H 13.918441 4.511661 6.141411 4.677972 6.461219 41 H 12.964905 5.797725 6.571344 6.157240 5.546217 42 H 11.839298 4.756536 3.631922 2.540547 6.742436 43 H 6.622702 5.156360 4.672071 5.294045 5.938847 44 H 11.139307 6.907509 4.774858 5.187931 7.120433 45 H 4.583610 6.828093 6.012609 7.076998 6.644810 46 H 4.597284 5.590119 4.284308 5.828508 3.961174 47 H 2.675855 8.947504 7.747385 9.089519 8.164042 48 H 2.675816 8.060170 6.518689 8.176652 6.188551 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980338 4.815870 0.000000 39 H 3.153430 4.692135 2.393193 0.000000 40 H 4.969709 6.178764 6.022910 4.948357 0.000000 41 H 4.520719 6.287305 4.733353 2.493877 4.298097 42 H 6.245876 7.042964 4.521951 5.253655 4.319446 43 H 6.830298 5.623503 6.644828 8.319558 9.356151 44 H 7.183522 8.308045 3.708119 4.556746 6.825971 45 H 7.949692 6.654994 7.500373 9.294671 11.201856 46 H 5.632017 5.100455 4.219858 5.944609 9.440909 47 H 9.706867 8.492753 8.836553 10.724846 13.291618 48 H 7.932551 7.349129 6.310269 8.009598 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041456 0.000000 43 H 10.463960 7.607179 0.000000 44 H 5.538959 4.166622 9.360822 0.000000 45 H 11.637309 9.365308 2.295154 10.335177 0.000000 46 H 8.426296 7.828689 4.766039 7.323629 4.294960 47 H 13.175703 11.237843 4.714509 11.497729 2.454780 48 H 10.460239 10.015663 6.315952 8.905244 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833786 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8962895312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8541737287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2294 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3341 2933. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000512 -0.000003542 -0.000002482 2 9 0.000000388 -0.000002306 -0.000000439 3 9 -0.000000323 0.000002031 0.000000501 4 8 -0.000000300 0.000001803 0.000000650 5 7 0.000000451 -0.000000749 0.000003324 6 7 0.000000157 -0.000000582 -0.000001629 7 7 0.000000146 0.000000588 0.000004062 8 7 0.000000144 -0.000000735 0.000005779 9 7 -0.000000347 0.000001950 -0.000000596 10 6 -0.000000048 0.000000064 0.000000224 11 6 0.000000047 -0.000000288 -0.000001708 12 6 0.000000138 -0.000001346 0.000001399 13 6 -0.000000174 0.000000697 0.000000035 14 6 -0.000000261 0.000001058 -0.000003176 15 6 0.000000103 -0.000001340 -0.000001744 16 6 0.000000013 -0.000000559 0.000000104 17 6 -0.000000362 0.000002441 0.000000695 18 6 0.000000131 -0.000001616 -0.000001893 19 6 0.000000146 -0.000000154 0.000000136 20 6 -0.000000548 0.000002880 0.000000717 21 6 0.000000250 -0.000001747 0.000004141 22 6 0.000000540 -0.000003017 -0.000002042 23 6 -0.000000306 0.000001610 0.000000242 24 6 0.000000152 -0.000000758 -0.000001526 25 6 0.000000027 0.000000407 0.000005773 26 6 0.000000369 -0.000001971 -0.000002138 27 6 -0.000000212 0.000001187 -0.000000874 28 6 0.000000087 -0.000001053 -0.000001649 29 6 -0.000000332 0.000001522 -0.000000552 30 6 -0.000000114 0.000000656 -0.000001153 31 6 -0.000000252 0.000001338 -0.000000759 32 1 0.000000258 -0.000001398 -0.000002192 33 1 0.000000257 -0.000001504 0.000001558 34 1 0.000000546 -0.000002573 0.000001105 35 1 -0.000000399 0.000002166 -0.000002679 36 1 -0.000000365 0.000001815 -0.000003081 37 1 -0.000000288 0.000000690 -0.000004456 38 1 -0.000000248 0.000001837 0.000001937 39 1 -0.000000592 0.000003397 0.000000825 40 1 0.000000176 -0.000001191 -0.000000195 41 1 -0.000000750 0.000004262 0.000000958 42 1 0.000000589 -0.000002790 0.000003859 43 1 0.000000736 -0.000004378 -0.000002350 44 1 -0.000000127 0.000001638 0.000006621 45 1 0.000000481 -0.000003110 -0.000002655 46 1 -0.000000273 0.000001591 -0.000000461 47 1 0.000000289 -0.000001838 -0.000002182 48 1 -0.000000510 0.000002916 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000001827 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 0.000000056 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 Trust test= 0.00D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.05647721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72040774D-03 Quartic linear search produced a step of -0.24766. Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 0.00000 -0.00000 2.50131 R14 2.56128 0.00000 -0.00000 0.00000 -0.00000 2.56128 R15 2.19209 0.00000 -0.00000 0.00000 0.00000 2.19209 R16 2.94488 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 -0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 -0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 0.00000 -0.00000 0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 0.00000 0.00000 1.92926 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 -0.00000 0.00000 0.00000 1.94514 A16 1.96075 -0.00000 -0.00000 -0.00000 -0.00000 1.96075 A17 1.85602 -0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 0.00000 -0.00000 0.00000 1.89798 A20 1.87427 0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 0.00000 0.00000 -0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 -0.00000 0.00000 0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 -0.00000 0.00000 0.00000 1.94869 A26 1.90705 0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 -0.00000 0.00000 2.03145 A30 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A38 2.18404 0.00000 -0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06024 -0.00000 -0.00000 0.00000 -0.00000 2.06024 A44 2.09035 -0.00000 0.00000 -0.00000 0.00000 2.09035 A45 2.00378 -0.00000 0.00000 -0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 -0.00000 -0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 -0.00000 -0.00000 -0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 -0.00000 0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 -0.00000 0.00000 -0.00000 0.00000 2.13099 A63 2.12089 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A64 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 -0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 -0.00000 -0.00000 -0.00000 2.10183 A71 2.07405 0.00000 0.00000 -0.00000 0.00000 2.07405 A72 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 -0.00000 -0.00000 -0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 -0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 0.00000 2.09987 A80 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 0.00000 2.09734 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13886 0.00000 0.00000 0.00001 0.00001 3.13887 D3 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 -0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 -0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 -0.00000 0.00000 0.00000 0.00000 1.35556 D8 3.03747 -0.00000 -0.00000 -0.00000 -0.00001 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 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0.00000 3.13896 D101 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 -0.00000 0.00000 0.02398 D103 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 0.00000 -0.00000 0.00000 0.00000 3.13285 D106 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 0.00000 -0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 -0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 -0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 0.00000 -0.00000 0.00000 -0.00000 -0.01139 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.665297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700900 2.596247 2 9 0 -3.549674 -1.000747 1.766269 3 9 0 -6.991791 -0.957072 -1.399292 4 8 0 -0.814822 0.236777 -1.265389 5 7 0 -2.119576 2.019192 0.700776 6 7 0 1.555877 -1.052529 0.249818 7 7 0 -1.849181 2.725832 -0.421469 8 7 0 -3.659165 3.572175 0.623360 9 7 0 8.633503 0.989675 -1.670677 10 6 0 -1.514223 -0.222246 -0.134406 11 6 0 -0.878660 -1.580657 0.289013 12 6 0 -1.367554 0.817609 1.004273 13 6 0 -2.998775 -0.433037 -0.467702 14 6 0 -0.819002 -2.561787 -0.886267 15 6 0 0.489606 -1.408124 0.897897 16 6 0 -3.943030 -0.806592 0.487179 17 6 0 -3.470917 -0.247082 -1.766973 18 6 0 2.659173 -0.984101 1.074750 19 6 0 -5.286094 -0.988989 0.207892 20 6 0 -4.810048 -0.419441 -2.100334 21 6 0 -3.204235 2.529791 1.300483 22 6 0 2.417778 -1.300094 2.383187 23 6 0 -5.695329 -0.787494 -1.100856 24 6 0 3.954253 -0.573955 0.498319 25 6 0 -2.799536 3.644630 -0.422019 26 6 0 5.152422 -0.726642 1.207261 27 6 0 3.990777 -0.017043 -0.785941 28 6 0 6.357905 -0.324112 0.655497 29 6 0 5.190852 0.386990 -1.349298 30 6 0 6.380030 0.235812 -0.627374 31 6 0 7.626266 0.652443 -1.204466 32 1 0 -1.530053 -1.997429 1.061946 33 1 0 -0.313457 1.081788 1.108059 34 1 0 -1.735770 0.429440 1.952770 35 1 0 -0.160526 -2.178903 -1.666714 36 1 0 -1.815210 -2.714699 -1.308025 37 1 0 -0.436354 -3.526940 -0.546329 38 1 0 -1.012985 1.183523 -1.365889 39 1 0 -2.758178 0.034127 -2.532323 40 1 0 -5.982967 -1.275846 0.984913 41 1 0 -5.163926 -0.272651 -3.113430 42 1 0 -3.613658 2.120702 2.212689 43 1 0 3.102711 -1.306905 3.218038 44 1 0 -2.867077 4.390572 -1.200674 45 1 0 5.152884 -1.174191 2.194839 46 1 0 3.064536 0.097230 -1.336304 47 1 0 7.280868 -0.447130 1.210453 48 1 0 5.210546 0.819843 -2.343003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447644 0.000000 3 F 8.755589 4.676628 0.000000 4 O 4.599734 4.266360 6.292706 0.000000 5 N 5.073790 3.507204 6.083330 2.957227 0.000000 6 N 2.560109 5.326251 8.705820 3.094895 4.811215 7 N 5.960541 4.643841 6.400496 2.824447 1.353472 8 N 7.159366 4.714853 5.975918 4.773106 2.188169 9 N 9.347973 12.814217 15.748437 9.486936 11.059493 10 C 3.851022 2.891658 5.669537 1.406765 2.467393 11 C 2.834447 3.106911 6.372566 2.392344 3.829926 12 C 3.663081 2.940867 6.368567 2.407124 1.449637 13 C 5.014887 2.369897 4.133600 2.419629 2.855128 14 C 3.920838 4.114530 6.398564 2.824130 5.019518 15 C 1.745011 4.151603 7.839121 3.014472 4.311981 16 C 5.234336 1.352219 3.588365 3.734407 3.369816 17 C 6.251446 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247259 9.963067 4.362961 5.656506 19 C 6.542724 2.333202 2.343813 4.864703 4.395330 20 C 7.400213 4.108172 2.353828 4.133955 4.586043 21 C 5.943042 3.577846 5.813138 4.189381 1.340465 22 C 1.715535 6.006719 10.147157 5.111143 5.868198 23 C 7.497856 3.587439 1.341132 4.989544 4.889721 24 C 3.981576 7.622254 11.115915 5.148983 6.607329 25 C 7.097817 5.189493 6.301248 4.032844 2.089274 26 C 4.705541 8.724339 12.422927 6.530710 7.789614 27 C 4.968968 8.021212 11.039776 4.836122 6.610068 28 C 6.079533 9.992585 13.521730 7.446638 8.795499 29 C 6.287216 9.382396 12.256662 6.008138 7.765902 30 C 6.759386 10.288713 13.447097 7.223086 8.785655 31 C 8.190409 11.681607 14.707688 8.451536 10.023941 32 H 2.775222 2.359727 6.080346 3.304500 4.075687 33 H 3.334312 3.904265 7.419157 2.568787 2.075252 34 H 3.346368 2.317426 6.386274 3.352882 2.059637 35 H 4.388043 4.965858 6.944823 2.534694 5.202584 36 H 4.787512 3.923936 5.467592 3.116697 5.151470 37 H 3.827476 4.628446 7.092638 3.850434 5.928582 38 H 5.212859 4.584347 6.350541 0.972470 2.488773 39 H 6.458633 4.491694 4.493296 2.328695 3.847236 40 H 6.949123 2.570430 2.608405 5.836232 5.085646 41 H 8.353041 5.191087 2.597650 4.752839 5.391547 42 H 5.823250 3.153859 5.825021 4.845584 2.128019 43 H 2.452409 6.815833 11.105903 6.150702 6.683697 44 H 8.043809 6.191526 6.756478 4.633568 3.130130 45 H 4.439174 8.714830 12.667203 7.041131 8.081992 46 H 4.898319 7.387779 10.111638 3.882515 5.892254 47 H 6.780116 10.858916 14.518251 8.493393 9.731951 48 H 7.108275 9.845918 12.367095 6.148681 8.027061 6 7 8 9 10 6 N 0.000000 7 N 5.130405 0.000000 8 N 6.980263 2.254773 0.000000 9 N 7.612600 10.698664 12.768774 0.000000 10 C 3.203516 2.980901 4.424095 10.334661 0.000000 11 C 2.491471 4.471303 5.864697 10.046304 1.558366 12 C 3.551488 2.430230 3.603360 10.354038 1.549000 13 C 4.652253 3.361868 4.203362 11.780540 1.536038 14 C 3.034568 5.407053 6.926109 10.128081 2.553836 15 C 1.297454 4.929528 6.487761 8.869615 2.547015 16 C 5.509519 4.205694 4.390071 12.886120 2.574282 17 C 5.475842 3.643985 4.509529 12.167819 2.548439 18 C 1.379295 6.027232 7.802870 6.864822 4.411316 19 C 6.842395 5.099840 4.860425 14.184474 3.864205 20 C 6.815352 4.634444 4.967498 13.524026 3.842684 21 C 6.049428 2.199937 1.323639 12.301699 3.533944 22 C 2.314179 6.502393 7.985313 7.766086 4.791729 23 C 7.380688 5.253368 5.111321 14.449859 4.328415 24 C 2.458250 6.739025 8.670072 5.389329 5.516182 25 C 6.440830 1.321879 1.355371 11.803487 4.085032 26 C 3.736045 7.974634 9.821651 4.831790 6.818991 27 C 2.841438 6.462300 8.566809 4.832301 5.547219 28 C 4.873873 8.821467 10.748198 3.509340 7.912315 29 C 4.224030 7.476169 9.610388 3.509752 6.841429 30 C 5.069689 8.600146 10.652750 2.595174 7.922883 31 C 6.470819 9.731194 11.799438 1.160001 9.244385 32 H 3.327966 4.961004 5.978792 10.940196 2.140744 33 H 2.964169 2.720438 4.198895 9.368989 2.164731 34 H 3.991393 3.305040 3.917085 10.998411 2.197745 35 H 2.808532 5.334662 7.110542 9.347451 2.830012 36 H 4.068650 5.512396 6.830461 11.091867 2.771334 37 H 3.274988 6.411616 7.883661 10.194424 3.500354 38 H 3.769548 1.992454 4.082283 9.653248 1.934936 39 H 5.247114 3.539387 4.825753 11.464113 2.713514 40 H 7.577889 5.922796 5.388328 15.027505 4.725740 41 H 7.554826 5.217767 5.568716 13.929969 4.711417 42 H 6.375449 3.227746 2.152861 12.897778 3.925034 43 H 3.356744 7.350524 8.732739 7.730684 5.807878 44 H 7.161969 2.101102 2.150413 12.002097 4.923945 45 H 4.091010 8.431142 10.131620 5.633758 7.126142 46 H 2.472606 5.647220 7.818163 5.649925 4.744645 47 H 5.836510 9.802482 11.669782 3.492126 8.900160 48 H 4.856449 7.560743 9.749175 3.492491 7.154465 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837527 4.492081 17 C 3.567254 3.638338 1.394849 3.628520 4.912769 18 C 3.672808 4.411990 5.890263 4.293295 2.217677 19 C 4.447711 4.387821 2.448947 4.860636 5.831852 20 C 4.744810 4.797879 2.438521 4.689569 6.168729 21 C 4.829820 2.528380 3.456449 6.032858 5.414214 22 C 3.915454 4.551353 6.182103 4.770528 2.436309 23 C 5.075544 5.073219 2.792477 5.193527 6.529442 24 C 4.941083 5.523955 7.021228 5.352805 3.585983 25 C 5.612394 3.475188 4.082787 6.531283 6.171788 26 C 6.160070 6.703432 8.326687 6.588514 4.722497 27 C 5.226073 5.710799 7.009149 5.442405 4.126575 28 C 7.353984 7.817154 9.424484 7.674127 5.972501 29 C 6.587463 6.981219 8.277659 6.710293 5.511264 30 C 7.538429 7.938881 9.403980 7.727849 6.302862 31 C 8.919136 9.262538 10.705727 9.041852 7.719960 32 H 1.093361 2.820314 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184321 2.624641 34 H 2.746492 1.088993 2.863169 4.224693 3.072735 35 H 2.167598 4.191678 3.541375 1.090545 2.755721 36 H 2.171107 4.245505 2.704246 1.092562 3.447522 37 H 2.163665 4.706018 4.018011 1.092473 2.726274 38 H 3.224506 2.424310 2.713552 3.780875 3.754883 39 H 3.755004 3.880101 2.130443 3.634374 4.939089 40 H 5.160536 5.068033 3.424298 5.641054 6.474509 41 H 5.625923 5.705837 3.422496 5.392473 7.024419 42 H 4.988066 2.864141 3.752887 6.272107 5.569387 43 H 4.950297 5.421954 7.181675 5.813766 3.495943 44 H 6.467499 4.458298 4.880757 7.254568 7.021125 45 H 6.338525 6.921043 8.607437 6.861637 4.845920 46 H 4.583204 5.063662 6.148121 4.728083 3.726662 47 H 8.289260 8.742842 10.415731 8.629942 6.866035 48 H 7.054668 7.380763 8.513484 7.064910 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630673 6.796807 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135678 2.424647 0.000000 21 C 3.512653 4.146255 6.839441 4.231986 4.779347 22 C 6.655694 7.280755 1.367527 8.011139 8.550964 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900716 7.769913 1.475711 9.254222 9.142748 25 C 4.684826 4.171939 7.311838 5.296243 4.834829 26 C 9.124261 9.134441 2.510007 10.489527 10.501684 27 C 8.074002 7.529424 2.484058 9.380444 8.907530 28 C 10.313601 10.123242 3.780473 11.671552 11.503342 29 C 9.392820 8.694983 3.763681 10.681037 10.061430 30 C 10.435248 9.928395 4.269683 11.759943 11.305610 31 C 11.782998 11.147781 5.704833 13.092674 12.514529 32 H 2.751528 3.851422 4.310060 3.981734 4.821663 33 H 4.138268 4.472276 3.620157 5.461276 5.724229 34 H 2.923650 4.159917 4.699419 4.202540 5.157465 35 H 4.563971 3.834146 4.110216 5.585830 4.990170 36 H 3.375092 3.006847 5.356556 4.162104 3.855518 37 H 4.556885 4.632063 4.321599 5.525398 5.585757 38 H 3.997447 2.872094 4.913253 5.045400 4.186477 39 H 3.350832 1.082975 6.587522 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902128 3.399889 1.083115 42 H 3.413930 4.632978 7.091058 4.060349 5.146440 43 H 7.573002 8.317821 2.212378 8.918189 9.575199 44 H 5.569294 4.710961 8.037667 6.064271 5.265050 45 H 9.262120 9.535482 2.740315 10.628006 10.875577 46 H 7.297120 6.558671 2.673345 8.561392 7.928415 47 H 11.252921 11.158224 4.654763 12.618529 12.536042 48 H 9.718187 8.765725 4.630847 10.952552 10.099853 21 22 23 24 25 21 C 0.000000 22 C 6.888200 0.000000 23 C 4.793366 8.844423 0.000000 24 C 7.843511 2.537865 9.783526 0.000000 25 C 2.091330 7.716207 5.337618 8.016056 0.000000 26 C 8.969212 3.031489 11.090753 1.400543 9.219339 27 C 7.912505 3.763498 9.721801 1.400290 7.723253 28 C 9.999765 4.411582 12.189337 2.421708 10.038460 29 C 9.060376 4.946477 10.952171 2.422041 8.678615 30 C 10.041769 5.207871 12.127887 2.794155 9.794215 31 C 11.273818 6.619064 13.399591 4.229328 10.874868 32 H 4.832753 4.221057 4.846770 5.693994 5.970475 33 H 3.238879 3.841739 6.110488 4.618075 3.884570 34 H 2.644493 4.519791 5.146229 5.958069 4.136263 35 H 6.343518 4.880743 5.735003 4.918803 6.513615 36 H 6.019832 5.791748 4.337321 6.413452 6.495765 37 H 6.910562 4.656928 5.955575 5.393407 7.551920 38 H 3.704532 5.656329 5.087189 5.589048 3.184290 39 H 4.595401 7.261743 3.369126 7.389945 4.182203 40 H 4.722690 8.516353 2.161401 9.973854 6.027004 41 H 5.583610 9.420757 2.144272 9.812069 5.308401 42 H 1.080324 6.936075 4.875504 8.214226 3.150689 43 H 7.627242 1.079887 9.814689 2.942654 8.520812 44 H 3.135597 8.553212 5.900961 8.606024 1.080414 45 H 9.184813 2.744473 11.344375 2.162216 9.659708 46 H 7.222707 4.025596 8.807576 2.146609 6.914283 47 H 10.899888 5.074692 13.184828 3.404349 11.001001 48 H 9.327779 5.884773 11.093447 3.405004 8.708101 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803785 6.149487 8.073728 7.527956 8.391102 33 H 5.758133 4.829192 6.832894 6.067846 6.966360 34 H 7.024208 6.363429 8.231545 7.673561 8.518265 35 H 6.212584 4.762638 7.163997 5.943215 7.049110 36 H 7.669872 6.423349 8.739001 7.662055 8.736748 37 H 6.492393 5.654758 7.606869 6.901381 7.786396 38 H 6.948531 5.178353 7.790314 6.254785 7.490009 39 H 8.782986 6.971432 9.664031 8.044323 9.336828 40 H 11.151141 10.207648 12.381899 11.535501 12.558992 41 H 11.193816 9.449398 12.122708 10.524671 11.819558 42 H 9.271591 8.449211 10.384316 9.654682 10.559004 43 H 2.929377 4.299333 4.257792 5.300017 5.282802 44 H 9.813072 8.162673 10.524918 8.998942 10.153802 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280780 3.311164 0.000000 34 H 9.882590 2.593373 1.778220 0.000000 35 H 8.298453 3.058451 4.284256 4.731333 0.000000 36 H 10.024462 2.492499 4.744052 4.530420 1.775871 37 H 9.105286 2.474294 4.898211 4.856637 1.774414 38 H 8.657065 4.034873 2.572957 3.479161 3.481823 39 H 10.487240 4.307468 4.508506 4.617104 3.520594 40 H 13.918437 4.511658 6.141412 4.677973 6.461227 41 H 12.964913 5.797728 6.571341 6.157237 5.546242 42 H 11.839283 4.756534 3.631924 2.540548 6.742439 43 H 6.622699 5.156361 4.672052 5.294024 5.938846 44 H 11.139294 6.907506 4.774858 5.187931 7.120436 45 H 4.583610 6.828090 6.012605 7.076989 6.644799 46 H 4.597284 5.590121 4.284286 5.828491 3.961183 47 H 2.675855 8.947503 7.747377 9.089509 8.164035 48 H 2.675816 8.060172 6.518669 8.176636 6.188558 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980332 4.815874 0.000000 39 H 3.153433 4.692146 2.393194 0.000000 40 H 4.969714 6.178757 6.022913 4.948357 0.000000 41 H 4.520728 6.287315 4.733355 2.493877 4.298097 42 H 6.245873 7.042960 4.521949 5.253644 4.319444 43 H 6.830306 5.623522 6.644816 8.319557 9.356139 44 H 7.183510 8.308042 3.708115 4.556727 6.825968 45 H 7.949689 6.654999 7.500369 9.294675 11.201849 46 H 5.632022 5.100480 4.219845 5.944615 9.440905 47 H 9.706866 8.492764 8.836548 10.724851 13.291612 48 H 7.932554 7.349152 6.310258 8.009604 11.864302 41 42 43 44 45 41 H 0.000000 42 H 6.041441 0.000000 43 H 10.463959 7.607156 0.000000 44 H 5.538935 4.166622 9.360802 0.000000 45 H 11.637313 9.365302 2.295161 10.335176 0.000000 46 H 8.426303 7.828669 4.766035 7.323607 4.294959 47 H 13.175709 11.237835 4.714511 11.497725 2.454781 48 H 10.460247 10.015644 6.315948 8.905224 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833794 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8972641736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8551483347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 2321 2236. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2407 765. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003449 -0.000002209 2 9 0.000000392 -0.000002263 -0.000000318 3 9 -0.000000317 0.000002007 0.000000471 4 8 -0.000000355 0.000001496 0.000000556 5 7 0.000000278 -0.000000823 0.000003465 6 7 0.000000092 -0.000000345 -0.000001728 7 7 -0.000000217 0.000000536 0.000004184 8 7 0.000000285 -0.000000776 0.000005667 9 7 -0.000000403 0.000001921 -0.000000563 10 6 -0.000000003 0.000000252 0.000000161 11 6 -0.000000034 -0.000000431 -0.000001848 12 6 0.000000246 -0.000001317 0.000001575 13 6 -0.000000041 0.000000635 0.000000256 14 6 -0.000000277 0.000001217 -0.000003091 15 6 0.000000189 -0.000001235 -0.000001902 16 6 0.000000100 -0.000000593 -0.000000093 17 6 -0.000000428 0.000002402 0.000000565 18 6 0.000000244 -0.000001550 -0.000001700 19 6 -0.000000016 -0.000000146 0.000000001 20 6 -0.000000461 0.000002873 0.000000680 21 6 0.000000347 -0.000001756 0.000004173 22 6 0.000000503 -0.000003332 -0.000002229 23 6 -0.000000284 0.000001612 0.000000465 24 6 0.000000094 -0.000000796 -0.000001569 25 6 0.000000125 0.000000767 0.000005620 26 6 0.000000251 -0.000001811 -0.000002058 27 6 -0.000000187 0.000000916 -0.000000801 28 6 0.000000146 -0.000001103 -0.000001772 29 6 -0.000000317 0.000001607 -0.000000620 30 6 -0.000000180 0.000000589 -0.000001019 31 6 -0.000000126 0.000001398 -0.000000852 32 1 0.000000192 -0.000001430 -0.000002152 33 1 0.000000349 -0.000001506 0.000001639 34 1 0.000000471 -0.000002552 0.000001124 35 1 -0.000000409 0.000002186 -0.000002749 36 1 -0.000000378 0.000001785 -0.000003087 37 1 -0.000000242 0.000000701 -0.000004463 38 1 -0.000000314 0.000001805 0.000001923 39 1 -0.000000535 0.000003429 0.000000802 40 1 0.000000215 -0.000001165 -0.000000178 41 1 -0.000000716 0.000004242 0.000000960 42 1 0.000000605 -0.000002880 0.000003773 43 1 0.000000704 -0.000004429 -0.000002381 44 1 -0.000000155 0.000001648 0.000006630 45 1 0.000000483 -0.000003073 -0.000002636 46 1 -0.000000298 0.000001637 -0.000000485 47 1 0.000000279 -0.000001816 -0.000002157 48 1 -0.000000506 0.000002915 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000047 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -2.14D-11 DEPred=-1.67D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.43846164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72040760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 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2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.800620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700900 2.596244 2 9 0 -3.549679 -1.000734 1.766271 3 9 0 -6.991788 -0.957085 -1.399299 4 8 0 -0.814826 0.236782 -1.265389 5 7 0 -2.119579 2.019195 0.700783 6 7 0 1.555877 -1.052525 0.249817 7 7 0 -1.849185 2.725840 -0.421458 8 7 0 -3.659167 3.572179 0.623375 9 7 0 8.633506 0.989666 -1.670680 10 6 0 -1.514225 -0.222242 -0.134405 11 6 0 -0.878660 -1.580653 0.289011 12 6 0 -1.367556 0.817612 1.004275 13 6 0 -2.998776 -0.433035 -0.467702 14 6 0 -0.819001 -2.561779 -0.886272 15 6 0 0.489606 -1.408121 0.897895 16 6 0 -3.943032 -0.806587 0.487179 17 6 0 -3.470915 -0.247089 -1.766975 18 6 0 2.659173 -0.984101 1.074748 19 6 0 -5.286096 -0.988989 0.207890 20 6 0 -4.810045 -0.419453 -2.100339 21 6 0 -3.204239 2.529791 1.300492 22 6 0 2.417779 -1.300098 2.383184 23 6 0 -5.695327 -0.787502 -1.100861 24 6 0 3.954254 -0.573956 0.498318 25 6 0 -2.799539 3.644639 -0.422004 26 6 0 5.152421 -0.726629 1.207266 27 6 0 3.990781 -0.017059 -0.785949 28 6 0 6.357904 -0.324101 0.655502 29 6 0 5.190856 0.386971 -1.349306 30 6 0 6.380032 0.235807 -0.627376 31 6 0 7.626269 0.652436 -1.204469 32 1 0 -1.530053 -1.997428 1.061942 33 1 0 -0.313459 1.081791 1.108061 34 1 0 -1.735769 0.429441 1.952773 35 1 0 -0.160521 -2.178893 -1.666716 36 1 0 -1.815208 -2.714687 -1.308034 37 1 0 -0.436356 -3.526933 -0.546337 38 1 0 -1.012992 1.183528 -1.365889 39 1 0 -2.758174 0.034118 -2.532325 40 1 0 -5.982969 -1.275842 0.984910 41 1 0 -5.163920 -0.272671 -3.113436 42 1 0 -3.613661 2.120697 2.212696 43 1 0 3.102711 -1.306914 3.218036 44 1 0 -2.867080 4.390585 -1.200655 45 1 0 5.152881 -1.174165 2.194850 46 1 0 3.064541 0.097203 -1.336317 47 1 0 7.280866 -0.447108 1.210464 48 1 0 5.210552 0.819811 -2.343016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447651 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599736 4.266360 6.292703 0.000000 5 N 5.073791 3.507196 6.083339 2.957230 0.000000 6 N 2.560109 5.326257 8.705818 3.094898 4.811217 7 N 5.960543 4.643834 6.400506 2.824451 1.353472 8 N 7.159366 4.714841 5.975935 4.773110 2.188169 9 N 9.347974 12.814223 15.748437 9.486941 11.059502 10 C 3.851023 2.891660 5.669537 1.406764 2.467394 11 C 2.834447 3.106919 6.372563 2.392343 3.829927 12 C 3.663082 2.940864 6.368572 2.407125 1.449637 13 C 5.014887 2.369897 4.133600 2.419628 2.855131 14 C 3.920838 4.114541 6.398557 2.824127 5.019519 15 C 1.745011 4.151610 7.839119 3.014473 4.311982 16 C 5.234338 1.352219 3.588365 3.734406 3.369815 17 C 6.251443 3.613587 3.610516 2.746002 3.612753 18 C 2.534319 6.247266 9.963066 4.362965 5.656510 19 C 6.542725 2.333202 2.343813 4.864702 4.395332 20 C 7.400209 4.108172 2.353828 4.133952 4.586055 21 C 5.943042 3.577833 5.813150 4.189383 1.340465 22 C 1.715535 6.006726 10.147156 5.111147 5.868202 23 C 7.497854 3.587439 1.341132 4.989541 4.889729 24 C 3.981577 7.622260 11.115915 5.148988 6.607335 25 C 7.097819 5.189485 6.301264 4.032849 2.089274 26 C 4.705541 8.724343 12.422926 6.530713 7.789612 27 C 4.968969 8.021221 11.039776 4.836130 6.610083 28 C 6.079533 9.992590 13.521729 7.446641 8.795499 29 C 6.287217 9.382404 12.256663 6.008145 7.765918 30 C 6.759387 10.288719 13.447097 7.223091 8.785663 31 C 8.190410 11.681613 14.707688 8.451542 10.023950 32 H 2.775223 2.359738 6.080342 3.304500 4.075688 33 H 3.334314 3.904264 7.419161 2.568788 2.075252 34 H 3.346367 2.317424 6.386280 3.352883 2.059637 35 H 4.388041 4.965868 6.944820 2.534693 5.202586 36 H 4.787513 3.923949 5.467584 3.116690 5.151468 37 H 3.827478 4.628457 7.092626 3.850433 5.928582 38 H 5.212863 4.584344 6.350538 0.972470 2.488777 39 H 6.458628 4.491695 4.493296 2.328691 3.847249 40 H 6.949126 2.570430 2.608405 5.836231 5.085645 41 H 8.353036 5.191088 2.597650 4.752835 5.391561 42 H 5.823249 3.153843 5.825032 4.845585 2.128019 43 H 2.452408 6.815839 11.105903 6.150707 6.683703 44 H 8.043811 6.191519 6.756497 4.633574 3.130130 45 H 4.439173 8.714833 12.667202 7.041133 8.081983 46 H 4.898320 7.387789 10.111639 3.882525 5.892278 47 H 6.780115 10.858919 14.518250 8.493396 9.731947 48 H 7.108277 9.845927 12.367096 6.148690 8.027083 6 7 8 9 10 6 N 0.000000 7 N 5.130409 0.000000 8 N 6.980266 2.254773 0.000000 9 N 7.612600 10.698675 12.768785 0.000000 10 C 3.203517 2.980903 4.424097 10.334664 0.000000 11 C 2.491471 4.471305 5.864699 10.046304 1.558366 12 C 3.551490 2.430230 3.603360 10.354044 1.549000 13 C 4.652253 3.361873 4.203368 11.780543 1.536038 14 C 3.034566 5.407055 6.926111 10.128076 2.553835 15 C 1.297454 4.929530 6.487762 8.869614 2.547016 16 C 5.509522 4.205694 4.390070 12.886124 2.574283 17 C 5.475839 3.643999 4.509547 12.167819 2.548439 18 C 1.379295 6.027237 7.802874 6.864822 4.411319 19 C 6.842396 5.099842 4.860429 14.184477 3.864205 20 C 6.815348 4.634458 4.967520 13.524026 3.842684 21 C 6.049430 2.199937 1.323639 12.301709 3.533945 22 C 2.314179 6.502398 7.985317 7.766087 4.791731 23 C 7.380686 5.253377 5.111336 14.449860 4.328415 24 C 2.458250 6.739032 8.670078 5.389329 5.516185 25 C 6.440834 1.321879 1.355371 11.803498 4.085036 26 C 3.736046 7.974633 9.821648 4.831790 6.818992 27 C 2.841436 6.462318 8.566827 4.832301 5.547224 28 C 4.873874 8.821468 10.748198 3.509340 7.912316 29 C 4.224028 7.476188 9.610407 3.509752 6.841435 30 C 5.069688 8.600156 10.652760 2.595174 7.922886 31 C 6.470819 9.731204 11.799448 1.160001 9.244388 32 H 3.327966 4.961006 5.978794 10.940196 2.140744 33 H 2.964170 2.720437 4.198894 9.368994 2.164732 34 H 3.991393 3.305039 3.917085 10.998415 2.197746 35 H 2.808528 5.334666 7.110546 9.347443 2.830013 36 H 4.068648 5.512396 6.830462 11.091860 2.771331 37 H 3.274989 6.411619 7.883662 10.194420 3.500353 38 H 3.769553 1.992460 4.082287 9.653258 1.934935 39 H 5.247108 3.539405 4.825775 11.464112 2.713512 40 H 7.577891 5.922796 5.388327 15.027509 4.725740 41 H 7.554821 5.217785 5.568744 13.929967 4.711417 42 H 6.375449 3.227746 2.152861 12.897788 3.925033 43 H 3.356744 7.350531 8.732744 7.730686 5.807880 44 H 7.161973 2.101102 2.150413 12.002109 4.923949 45 H 4.091013 8.431135 10.131609 5.633758 7.126141 46 H 2.472603 5.647248 7.818191 5.649925 4.744653 47 H 5.836512 9.802479 11.669776 3.492126 8.900160 48 H 4.856447 7.560768 9.749202 3.492491 7.154471 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528184 0.000000 14 C 1.532141 3.910929 3.075414 0.000000 15 C 1.507534 2.900733 3.870976 2.495322 0.000000 16 C 3.166832 3.088444 1.393901 3.837530 4.492083 17 C 3.567248 3.638343 1.394849 3.628509 4.912764 18 C 3.672808 4.411993 5.890264 4.293293 2.217677 19 C 4.447712 4.387823 2.448947 4.860637 5.831853 20 C 4.744804 4.797884 2.438521 4.689557 6.168725 21 C 4.829820 2.528380 3.456452 6.032859 5.414215 22 C 3.915454 4.551356 6.182104 4.770527 2.436309 23 C 5.075541 5.073223 2.792477 5.193521 6.529440 24 C 4.941083 5.523958 7.021230 5.352802 3.585983 25 C 5.612397 3.475188 4.082795 6.531286 6.171790 26 C 6.160072 6.703431 8.326687 6.588517 4.722497 27 C 5.226071 5.710810 7.009152 5.442395 4.126574 28 C 7.353985 7.817154 9.424485 7.674128 5.972502 29 C 6.587462 6.981229 8.277663 6.710283 5.511263 30 C 7.538429 7.938886 9.403982 7.727845 6.302862 31 C 8.919135 9.262544 10.705729 9.041847 7.719960 32 H 1.093361 2.820316 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462463 4.184321 2.624642 34 H 2.746492 1.088993 2.863171 4.224694 3.072734 35 H 2.167598 4.191679 3.541376 1.090545 2.755719 36 H 2.171107 4.245504 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018008 1.092473 2.726276 38 H 3.224506 2.424312 2.713550 3.780871 3.754885 39 H 3.754996 3.880106 2.130443 3.634358 4.939083 40 H 5.160539 5.068034 3.424298 5.641057 6.474512 41 H 5.625915 5.705843 3.422496 5.392457 7.024413 42 H 4.988065 2.864140 3.752888 6.272106 5.569386 43 H 4.950296 5.421959 7.181676 5.813764 3.495943 44 H 6.467503 4.458298 4.880765 7.254572 7.021128 45 H 6.338528 6.921036 8.607436 6.861644 4.845922 46 H 4.583201 5.063680 6.148126 4.728068 3.726660 47 H 8.289262 8.742839 10.415732 8.629946 6.866036 48 H 7.054665 7.380777 8.513489 7.064897 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630676 6.796805 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135676 2.424647 0.000000 21 C 3.512650 4.146268 6.839444 4.231988 4.779363 22 C 6.655697 7.280753 1.367527 8.011141 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900719 7.769912 1.475711 9.254224 9.142747 25 C 4.684827 4.171959 7.311842 5.296248 4.834852 26 C 9.124263 9.134440 2.510007 10.489529 10.501682 27 C 8.074008 7.529424 2.484058 9.380448 8.907529 28 C 10.313604 10.123241 3.780473 11.671554 11.503340 29 C 9.392825 8.694984 3.763681 10.681041 10.061430 30 C 10.435252 9.928395 4.269683 11.759946 11.305610 31 C 11.783002 11.147782 5.704833 13.092677 12.514528 32 H 2.751531 3.851416 4.310060 3.981735 4.821656 33 H 4.138269 4.472280 3.620160 5.461278 5.724233 34 H 2.923652 4.159922 4.699420 4.202544 5.157471 35 H 4.563976 3.834139 4.110211 5.585833 4.990163 36 H 3.375096 3.006831 5.356554 4.162105 3.855502 37 H 4.556887 4.632050 4.321599 5.525396 5.585741 38 H 3.997443 2.872093 4.913260 5.045396 4.186475 39 H 3.350832 1.082975 6.587519 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902124 3.399889 1.083115 42 H 3.413925 4.632988 7.091061 4.060349 5.146452 43 H 7.573005 8.317820 2.212378 8.918191 9.575197 44 H 5.569295 4.710982 8.037672 6.064276 5.265074 45 H 9.262121 9.535480 2.740316 10.628007 10.875575 46 H 7.297127 6.558673 2.673346 8.561397 7.928415 47 H 11.252922 11.158223 4.654763 12.618530 12.536040 48 H 9.718193 8.765727 4.630848 10.952557 10.099853 21 22 23 24 25 21 C 0.000000 22 C 6.888204 0.000000 23 C 4.793376 8.844423 0.000000 24 C 7.843516 2.537865 9.783526 0.000000 25 C 2.091330 7.716211 5.337632 8.016062 0.000000 26 C 8.969210 3.031488 11.090752 1.400543 9.219337 27 C 7.912521 3.763500 9.721802 1.400290 7.723272 28 C 9.999765 4.411581 12.189337 2.421708 10.038460 29 C 9.060393 4.946478 10.952173 2.422041 8.678634 30 C 10.041777 5.207872 12.127888 2.794155 9.794225 31 C 11.273828 6.619064 13.399592 4.229328 10.874879 32 H 4.832754 4.221058 4.846766 5.693994 5.970479 33 H 3.238880 3.841744 6.110491 4.618079 3.884570 34 H 2.644493 4.519792 5.146234 5.958071 4.136263 35 H 6.343520 4.880738 5.735001 4.918797 6.513621 36 H 6.019831 5.791747 4.337313 6.413449 6.495767 37 H 6.910562 4.656928 5.955565 5.393406 7.551923 38 H 3.704535 5.656336 5.087186 5.589056 3.184296 39 H 4.595416 7.261739 3.369127 7.389942 4.182228 40 H 4.722688 8.516356 2.161401 9.973857 6.027004 41 H 5.583629 9.420754 2.144272 9.812066 5.308430 42 H 1.080324 6.936078 4.875512 8.214231 3.150689 43 H 7.627247 1.079887 9.814690 2.942654 8.520817 44 H 3.135597 8.553216 5.900977 8.606031 1.080414 45 H 9.184803 2.744470 11.344375 2.162216 9.659699 46 H 7.222732 4.025598 8.807578 2.146609 6.914312 47 H 10.899883 5.074690 13.184827 3.404349 11.000995 48 H 9.327802 5.884775 11.093449 3.405005 8.708128 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149486 8.073729 7.527955 8.391102 33 H 5.758130 4.829205 6.832893 6.067858 6.966366 34 H 7.024204 6.363438 8.231543 7.673570 8.518269 35 H 6.212584 4.762624 7.163995 5.943202 7.049103 36 H 7.669873 6.423338 8.739001 7.662044 8.736743 37 H 6.492399 5.654748 7.606874 6.901371 7.786394 38 H 6.948535 5.178367 7.790320 6.254798 7.490019 39 H 8.782983 6.971430 9.664029 8.044322 9.336827 40 H 11.151143 10.207653 12.381902 11.535505 12.558995 41 H 11.193812 9.449396 12.122705 10.524669 11.819555 42 H 9.271588 8.449225 10.384315 9.654697 10.559012 43 H 2.929374 4.299336 4.257791 5.300020 5.282803 44 H 9.813070 8.162693 10.524918 8.998963 10.153812 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280786 3.311166 0.000000 34 H 9.882594 2.593375 1.778220 0.000000 35 H 8.298445 3.058451 4.284255 4.731333 0.000000 36 H 10.024456 2.492501 4.744050 4.530421 1.775871 37 H 9.105283 2.474292 4.898212 4.856637 1.774414 38 H 8.657075 4.034873 2.572961 3.479163 3.481821 39 H 10.487239 4.307460 4.508510 4.617109 3.520582 40 H 13.918441 4.511661 6.141413 4.677976 6.461233 41 H 12.964911 5.797720 6.571345 6.157244 5.546231 42 H 11.839292 4.756533 3.631925 2.540548 6.742439 43 H 6.622701 5.156361 4.672058 5.294027 5.938841 44 H 11.139306 6.907510 4.774857 5.187931 7.120443 45 H 4.583610 6.828093 6.012597 7.076981 6.644804 46 H 4.597284 5.590119 4.284307 5.828506 3.961162 47 H 2.675855 8.947505 7.747373 9.089503 8.164036 48 H 2.675816 8.060170 6.518686 8.176649 6.188541 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980324 4.815872 0.000000 39 H 3.153411 4.692129 2.393194 0.000000 40 H 4.969719 6.178758 6.022909 4.948357 0.000000 41 H 4.520707 6.287295 4.733354 2.493877 4.298097 42 H 6.245872 7.042958 4.521951 5.253655 4.319440 43 H 6.830305 5.623521 6.644824 8.319555 9.356143 44 H 7.183512 8.308047 3.708120 4.556754 6.825969 45 H 7.949696 6.655013 7.500371 9.294672 11.201851 46 H 5.632005 5.100462 4.219864 5.944614 9.440911 47 H 9.706869 8.492772 8.836552 10.724848 13.291614 48 H 7.932539 7.349137 6.310275 8.009604 11.864307 41 42 43 44 45 41 H 0.000000 42 H 6.041457 0.000000 43 H 10.463957 7.607160 0.000000 44 H 5.538968 4.166622 9.360808 0.000000 45 H 11.637310 9.365292 2.295153 10.335166 0.000000 46 H 8.426300 7.828692 4.766039 7.323637 4.294960 47 H 13.175706 11.237829 4.714508 11.497720 2.454780 48 H 10.460246 10.015666 6.315952 8.905254 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833789 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8965952735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8544794562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 390. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3354 2480. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 390. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 595. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000003541 -0.000002474 2 9 0.000000406 -0.000002303 -0.000000476 3 9 -0.000000406 0.000002062 0.000000484 4 8 -0.000000187 0.000001883 0.000000680 5 7 0.000000173 -0.000000941 0.000003131 6 7 -0.000000016 -0.000000531 -0.000001606 7 7 0.000000163 0.000000610 0.000004197 8 7 0.000000190 -0.000000712 0.000005776 9 7 -0.000000309 0.000001974 -0.000000594 10 6 -0.000000163 0.000000119 0.000000272 11 6 0.000000057 -0.000000282 -0.000001704 12 6 0.000000269 -0.000001395 0.000001413 13 6 -0.000000180 0.000000685 0.000000231 14 6 -0.000000240 0.000001122 -0.000003110 15 6 0.000000177 -0.000001315 -0.000001806 16 6 0.000000143 -0.000000556 0.000000049 17 6 -0.000000401 0.000002441 0.000000639 18 6 0.000000253 -0.000001574 -0.000001918 19 6 0.000000043 -0.000000188 0.000000044 20 6 -0.000000536 0.000002947 0.000000685 21 6 0.000000467 -0.000001673 0.000004315 22 6 0.000000501 -0.000003130 -0.000002076 23 6 -0.000000221 0.000001575 0.000000362 24 6 0.000000115 -0.000000801 -0.000001596 25 6 -0.000000039 0.000000402 0.000005559 26 6 0.000000310 -0.000001825 -0.000002073 27 6 -0.000000166 0.000000939 -0.000000828 28 6 0.000000160 -0.000001092 -0.000001895 29 6 -0.000000223 0.000001658 -0.000000499 30 6 -0.000000070 0.000000656 -0.000001085 31 6 -0.000000435 0.000001270 -0.000000720 32 1 0.000000252 -0.000001403 -0.000002186 33 1 0.000000264 -0.000001498 0.000001599 34 1 0.000000492 -0.000002597 0.000001080 35 1 -0.000000452 0.000002164 -0.000002718 36 1 -0.000000359 0.000001755 -0.000003078 37 1 -0.000000233 0.000000697 -0.000004462 38 1 -0.000000225 0.000001818 0.000001941 39 1 -0.000000630 0.000003411 0.000000820 40 1 0.000000195 -0.000001187 -0.000000180 41 1 -0.000000738 0.000004288 0.000000969 42 1 0.000000572 -0.000002838 0.000003794 43 1 0.000000741 -0.000004352 -0.000002296 44 1 -0.000000159 0.000001644 0.000006614 45 1 0.000000496 -0.000003158 -0.000002664 46 1 -0.000000316 0.000001699 -0.000000448 47 1 0.000000274 -0.000001898 -0.000002196 48 1 -0.000000532 0.000002972 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 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 0.000000624 RMS 0.000000086 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 4.18D-11 DEPred=-6.80D-12 R=-6.15D+00 Trust test=-6.15D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.57168141D-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= 2.72040760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 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0.00001 0.02399 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.028351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763380 -1.700893 2.596249 2 9 0 -3.549659 -1.000764 1.766270 3 9 0 -6.991801 -0.957048 -1.399263 4 8 0 -0.814822 0.236759 -1.265400 5 7 0 -2.119566 2.019187 0.700758 6 7 0 1.555877 -1.052539 0.249817 7 7 0 -1.849171 2.725819 -0.421493 8 7 0 -3.659156 3.572168 0.623330 9 7 0 8.633499 0.989697 -1.670661 10 6 0 -1.514221 -0.222257 -0.134412 11 6 0 -0.878659 -1.580667 0.289013 12 6 0 -1.367547 0.817604 1.004260 13 6 0 -2.998775 -0.433043 -0.467701 14 6 0 -0.819003 -2.561802 -0.886263 15 6 0 0.489606 -1.408132 0.897897 16 6 0 -3.943024 -0.806600 0.487185 17 6 0 -3.470926 -0.247075 -1.766967 18 6 0 2.659171 -0.984101 1.074751 19 6 0 -5.286092 -0.988989 0.207907 20 6 0 -4.810061 -0.419424 -2.100319 21 6 0 -3.204225 2.529791 1.300461 22 6 0 2.417774 -1.300084 2.383190 23 6 0 -5.695335 -0.787481 -1.100837 24 6 0 3.954251 -0.573953 0.498322 25 6 0 -2.799527 3.644616 -0.422051 26 6 0 5.152423 -0.726676 1.207250 27 6 0 3.990770 -0.017001 -0.785922 28 6 0 6.357906 -0.324140 0.655489 29 6 0 5.190844 0.387037 -1.349275 30 6 0 6.380027 0.235824 -0.627364 31 6 0 7.626263 0.652460 -1.204453 32 1 0 -1.530053 -1.997435 1.061947 33 1 0 -0.313449 1.081781 1.108043 34 1 0 -1.735762 0.429442 1.952761 35 1 0 -0.160516 -2.178927 -1.666706 36 1 0 -1.815209 -2.714704 -1.308029 37 1 0 -0.436369 -3.526957 -0.546319 38 1 0 -1.012980 1.183506 -1.365902 39 1 0 -2.758191 0.034137 -2.532319 40 1 0 -5.982960 -1.275847 0.984931 41 1 0 -5.163946 -0.272624 -3.113410 42 1 0 -3.613647 2.120710 2.212671 43 1 0 3.102705 -1.306882 3.218043 44 1 0 -2.867069 4.390550 -1.200712 45 1 0 5.152887 -1.174258 2.194812 46 1 0 3.064526 0.097298 -1.336274 47 1 0 7.280873 -0.447186 1.210434 48 1 0 5.210536 0.819920 -2.342966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755584 4.676628 0.000000 4 O 4.599733 4.266359 6.292707 0.000000 5 N 5.073781 3.507219 6.083316 2.957226 0.000000 6 N 2.560109 5.326238 8.705825 3.094897 4.811209 7 N 5.960534 4.643854 6.400483 2.824443 1.353472 8 N 7.159358 4.714871 5.975885 4.773101 2.188169 9 N 9.347971 12.814202 15.748443 9.486934 11.059470 10 C 3.851018 2.891657 5.669537 1.406765 2.467392 11 C 2.834446 3.106899 6.372572 2.392344 3.829926 12 C 3.663073 2.940873 6.368559 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419629 2.855125 14 C 3.920841 4.114518 6.398581 2.824128 5.019518 15 C 1.745010 4.151589 7.839124 3.014474 4.311978 16 C 5.234325 1.352218 3.588364 3.734408 3.369820 17 C 6.251447 3.613587 3.610516 2.746006 3.612725 18 C 2.534318 6.247243 9.963068 4.362961 5.656495 19 C 6.542713 2.333202 2.343813 4.864704 4.395328 20 C 7.400213 4.108172 2.353828 4.133957 4.586024 21 C 5.943033 3.577865 5.813113 4.189378 1.340465 22 C 1.715536 6.006700 10.147154 5.111142 5.868185 23 C 7.497851 3.587439 1.341132 4.989544 4.889709 24 C 3.981576 7.622239 11.115918 5.148983 6.607314 25 C 7.097810 5.189508 6.301223 4.032838 2.089274 26 C 4.705541 8.724326 12.422928 6.530713 7.789616 27 C 4.968966 8.021194 11.039780 4.836115 6.610029 28 C 6.079533 9.992573 13.521732 7.446640 8.795497 29 C 6.287213 9.382378 12.256668 6.008132 7.765864 30 C 6.759385 10.288698 13.447102 7.223084 8.785634 31 C 8.190407 11.681592 14.707694 8.451535 10.023919 32 H 2.775222 2.359710 6.080349 3.304500 4.075688 33 H 3.334305 3.904269 7.419150 2.568787 2.075252 34 H 3.346358 2.317432 6.386264 3.352882 2.059637 35 H 4.388039 4.965853 6.944852 2.534699 5.202588 36 H 4.787517 3.923930 5.467611 3.116684 5.151464 37 H 3.827485 4.628424 7.092647 3.850437 5.928581 38 H 5.212854 4.584352 6.350542 0.972470 2.488770 39 H 6.458638 4.491694 4.493296 2.328696 3.847214 40 H 6.949109 2.570431 2.608404 5.836233 5.085649 41 H 8.353045 5.191088 2.597650 4.752840 5.391524 42 H 5.823242 3.153881 5.824997 4.845582 2.128019 43 H 2.452410 6.815813 11.105897 6.150700 6.683680 44 H 8.043802 6.191541 6.756452 4.633561 3.130129 45 H 4.439175 8.714819 12.667202 7.041136 8.082008 46 H 4.898316 7.387758 10.111642 3.882501 5.892195 47 H 6.780116 10.858905 14.518253 8.493398 9.731958 48 H 7.108273 9.845900 12.367102 6.148672 8.027010 6 7 8 9 10 6 N 0.000000 7 N 5.130399 0.000000 8 N 6.980257 2.254774 0.000000 9 N 7.612601 10.698641 12.768747 0.000000 10 C 3.203514 2.980899 4.424091 10.334656 0.000000 11 C 2.491471 4.471301 5.864694 10.046305 1.558366 12 C 3.551482 2.430230 3.603360 10.354020 1.549000 13 C 4.652254 3.361864 4.203352 11.780539 1.536038 14 C 3.034569 5.407050 6.926104 10.128090 2.553836 15 C 1.297455 4.929525 6.487758 8.869615 2.547015 16 C 5.509514 4.205698 4.390071 12.886114 2.574282 17 C 5.475850 3.643966 4.509498 12.167825 2.548440 18 C 1.379295 6.027221 7.802859 6.864821 4.411312 19 C 6.842393 5.099839 4.860417 14.184471 3.864204 20 C 6.815361 4.634423 4.967459 13.524035 3.842685 21 C 6.049422 2.199937 1.323639 12.301673 3.533942 22 C 2.314179 6.502381 7.985300 7.766083 4.791724 23 C 7.380691 5.253356 5.111293 14.449863 4.328414 24 C 2.458250 6.739010 8.670058 5.389328 5.516178 25 C 6.440824 1.321879 1.355371 11.803462 4.085028 26 C 3.736041 7.974638 9.821657 4.831790 6.818991 27 C 2.841443 6.462259 8.566767 4.832301 5.547208 28 C 4.873871 8.821466 10.748199 3.509340 7.912314 29 C 4.224034 7.476129 9.610345 3.509752 6.841420 30 C 5.069689 8.600126 10.652728 2.595174 7.922878 31 C 6.470819 9.731172 11.799414 1.160001 9.244380 32 H 3.327965 4.961003 5.978791 10.940197 2.140744 33 H 2.964161 2.720438 4.198896 9.368967 2.164732 34 H 3.991387 3.305040 3.917085 10.998393 2.197745 35 H 2.808526 5.334664 7.110544 9.347454 2.830018 36 H 4.068649 5.512384 6.830450 11.091870 2.771328 37 H 3.275000 6.411614 7.883655 10.194450 3.500354 38 H 3.769545 1.992449 4.082278 9.653237 1.934936 39 H 5.247126 3.539358 4.825715 11.464124 2.713514 40 H 7.577884 5.922800 5.388328 15.027499 4.725739 41 H 7.554839 5.217740 5.568666 13.929984 4.711418 42 H 6.375443 3.227747 2.152860 12.897753 3.925033 43 H 3.356744 7.350509 8.732722 7.730678 5.807872 44 H 7.161962 2.101102 2.150413 12.002072 4.923940 45 H 4.091002 8.431161 10.131644 5.633759 7.126144 46 H 2.472616 5.647156 7.818098 5.649925 4.744629 47 H 5.836506 9.802492 11.669795 3.492126 8.900161 48 H 4.856455 7.560686 9.749113 3.492491 7.154453 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526766 2.528180 0.000000 14 C 1.532142 3.910929 3.075421 0.000000 15 C 1.507534 2.900730 3.870976 2.495323 0.000000 16 C 3.166826 3.088444 1.393901 3.837526 4.492075 17 C 3.567263 3.638330 1.394848 3.628538 4.912775 18 C 3.672808 4.411980 5.890260 4.293298 2.217677 19 C 4.447710 4.387818 2.448947 4.860641 5.831848 20 C 4.744819 4.797869 2.438521 4.689590 6.168736 21 C 4.829819 2.528380 3.456442 6.032857 5.414211 22 C 3.915454 4.551341 6.182099 4.770533 2.436310 23 C 5.075548 5.073212 2.792476 5.193542 6.529444 24 C 4.941083 5.523942 7.021226 5.352809 3.585983 25 C 5.612390 3.475187 4.082779 6.531278 6.171784 26 C 6.160066 6.703433 8.326686 6.588506 4.722494 27 C 5.226077 5.710769 7.009144 5.442426 4.126578 28 C 7.353982 7.817151 9.424484 7.674122 5.972499 29 C 6.587467 6.981190 8.277655 6.710312 5.511266 30 C 7.538429 7.938865 9.403978 7.727857 6.302862 31 C 8.919137 9.262522 10.705725 9.041860 7.719960 32 H 1.093360 2.820316 2.635202 2.149332 2.110264 33 H 2.842341 1.091642 3.462461 4.184320 2.624638 34 H 2.746493 1.088993 2.863166 4.224695 3.072732 35 H 2.167598 4.191681 3.541389 1.090545 2.755716 36 H 2.171107 4.245501 2.704247 1.092562 3.447523 37 H 2.163665 4.706018 4.018011 1.092473 2.726281 38 H 3.224506 2.424308 2.713554 3.780874 3.754882 39 H 3.755016 3.880091 2.130443 3.634398 4.939100 40 H 5.160533 5.068032 3.424298 5.641055 6.474503 41 H 5.625935 5.705826 3.422496 5.392499 7.024430 42 H 4.988067 2.864141 3.752881 6.272108 5.569384 43 H 4.950297 5.421940 7.181669 5.813772 3.495943 44 H 6.467495 4.458297 4.880748 7.254561 7.021121 45 H 6.338517 6.921054 8.607437 6.861616 4.845914 46 H 4.583212 5.063616 6.148113 4.728119 3.726667 47 H 8.289256 8.742846 10.415733 8.629932 6.866032 48 H 7.054675 7.380725 8.513479 7.064939 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630665 6.796811 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135683 2.424647 0.000000 21 C 3.512655 4.146231 6.839429 4.231980 4.779318 22 C 6.655683 7.280757 1.367527 8.011129 8.550966 23 C 2.364904 2.384065 8.635370 1.385964 1.384969 24 C 7.900709 7.769918 1.475711 9.254216 9.142755 25 C 4.684828 4.171910 7.311827 5.296238 4.834795 26 C 9.124256 9.134447 2.510006 10.489523 10.501690 27 C 8.073993 7.529428 2.484058 9.380438 8.907537 28 C 10.313596 10.123249 3.780473 11.671548 11.503349 29 C 9.392812 8.694989 3.763681 10.681033 10.061439 30 C 10.435241 9.928402 4.269682 11.759939 11.305619 31 C 11.782992 11.147788 5.704832 13.092670 12.514538 32 H 2.751521 3.851428 4.310059 3.981730 4.821669 33 H 4.138268 4.472270 3.620144 5.461274 5.724222 34 H 2.923648 4.159909 4.699408 4.202535 5.157455 35 H 4.563979 3.834178 4.110210 5.585844 4.990205 36 H 3.375093 3.006861 5.356557 4.162112 3.855537 37 H 4.556875 4.632078 4.321614 5.525392 5.585773 38 H 3.997451 2.872092 4.913247 5.045403 4.186475 39 H 3.350832 1.082975 6.587531 3.865994 2.145346 40 H 2.151576 3.865440 8.647520 1.082441 3.409973 41 H 3.839279 2.163303 8.902137 3.399889 1.083115 42 H 3.413932 4.632957 7.091047 4.060342 5.146413 43 H 7.572990 8.317821 2.212377 8.918178 9.575198 44 H 5.569295 4.710930 8.037657 6.064265 5.265013 45 H 9.262115 9.535487 2.740314 10.628001 10.875581 46 H 7.297108 6.558675 2.673345 8.561386 7.928422 47 H 11.252916 11.158231 4.654763 12.618526 12.536049 48 H 9.718178 8.765730 4.630847 10.952548 10.099862 21 22 23 24 25 21 C 0.000000 22 C 6.888187 0.000000 23 C 4.793344 8.844419 0.000000 24 C 7.843496 2.537864 9.783527 0.000000 25 C 2.091330 7.716195 5.337596 8.016042 0.000000 26 C 8.969216 3.031491 11.090754 1.400543 9.219345 27 C 7.912465 3.763494 9.721803 1.400290 7.723210 28 C 9.999763 4.411582 12.189339 2.421708 10.038461 29 C 9.060336 4.946473 10.952174 2.422041 8.678572 30 C 10.041747 5.207869 12.127889 2.794155 9.794194 31 C 11.273794 6.619061 13.399595 4.229327 10.874845 32 H 4.832754 4.221057 4.846772 5.693994 5.970473 33 H 3.238880 3.841726 6.110482 4.618059 3.884572 34 H 2.644493 4.519778 5.146220 5.958057 4.136262 35 H 6.343522 4.880738 5.735029 4.918799 6.513617 36 H 6.019826 5.791753 4.337337 6.413453 6.495751 37 H 6.910559 4.656944 5.955581 5.393426 7.551915 38 H 3.704528 5.656322 5.087190 5.589040 3.184285 39 H 4.595372 7.261749 3.369126 7.389955 4.182165 40 H 4.722691 8.516341 2.161401 9.973846 6.027005 41 H 5.583573 9.420763 2.144272 9.812080 5.308357 42 H 1.080324 6.936061 4.875483 8.214211 3.150688 43 H 7.627224 1.079887 9.814684 2.942652 8.520796 44 H 3.135596 8.553200 5.900938 8.606010 1.080414 45 H 9.184833 2.744478 11.344374 2.162215 9.659731 46 H 7.222647 4.025590 8.807578 2.146609 6.914216 47 H 10.899898 5.074694 13.184830 3.404348 11.001014 48 H 9.327723 5.884768 11.093451 3.405004 8.708039 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385519 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719974 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073725 7.527959 8.391102 33 H 5.758134 4.829154 6.832891 6.067810 6.966341 34 H 7.024207 6.363401 8.231541 7.673534 8.518249 35 H 6.212566 4.762655 7.163983 5.943231 7.049110 36 H 7.669862 6.423363 8.738994 7.662068 8.736751 37 H 6.492394 5.654800 7.606875 6.901421 7.786420 38 H 6.948532 5.178331 7.790313 6.254764 7.489999 39 H 8.782997 6.971442 9.664042 8.044333 9.336839 40 H 11.151133 10.207640 12.381892 11.535493 12.558985 41 H 11.193826 9.449411 12.122720 10.524686 11.819571 42 H 9.271594 8.449173 10.384314 9.654644 10.558983 43 H 2.929381 4.299324 4.257793 5.300008 5.282797 44 H 9.813080 8.162629 10.524921 8.998898 10.153781 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280759 3.311166 0.000000 34 H 9.882573 2.593376 1.778221 0.000000 35 H 8.298455 3.058451 4.284254 4.731335 0.000000 36 H 10.024466 2.492504 4.744047 4.530421 1.775871 37 H 9.105311 2.474289 4.898213 4.856637 1.774414 38 H 8.657055 4.034873 2.572954 3.479159 3.481829 39 H 10.487251 4.307477 4.508499 4.617096 3.520633 40 H 13.918431 4.511651 6.141411 4.677970 6.461237 41 H 12.964927 5.797737 6.571332 6.157226 5.546284 42 H 11.839260 4.756537 3.631926 2.540549 6.742445 43 H 6.622694 5.156362 4.672036 5.294009 5.938842 44 H 11.139271 6.907503 4.774859 5.187930 7.120437 45 H 4.583611 6.828082 6.012620 7.077000 6.644767 46 H 4.597285 5.590128 4.284227 5.828450 3.961222 47 H 2.675854 8.947499 7.747383 9.089512 8.164014 48 H 2.675816 8.060178 6.518623 8.176601 6.188587 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980321 4.815876 0.000000 39 H 3.153446 4.692169 2.393186 0.000000 40 H 4.969720 6.178746 6.022917 4.948357 0.000000 41 H 4.520751 6.287339 4.733352 2.493878 4.298097 42 H 6.245873 7.042959 4.521947 5.253620 4.319444 43 H 6.830313 5.623540 6.644806 8.319562 9.356125 44 H 7.183492 8.308036 3.708109 4.556685 6.825970 45 H 7.949669 6.654982 7.500377 9.294684 11.201841 46 H 5.632048 5.100541 4.219808 5.944623 9.440896 47 H 9.706853 8.492761 8.836552 10.724862 13.291606 48 H 7.932576 7.349205 6.310230 8.009614 11.864295 41 42 43 44 45 41 H 0.000000 42 H 6.041408 0.000000 43 H 10.463963 7.607138 0.000000 44 H 5.538885 4.166621 9.360787 0.000000 45 H 11.637320 9.365322 2.295177 10.335201 0.000000 46 H 8.426316 7.828614 4.766024 7.323538 4.294959 47 H 13.175720 11.237843 4.714515 11.497741 2.454782 48 H 10.460264 10.015592 6.315937 8.905159 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833805 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8985927581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8564768733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3243 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2836 1652. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003497 -0.000002046 2 9 0.000000412 -0.000002321 -0.000000232 3 9 -0.000000294 0.000001998 0.000000458 4 8 -0.000000395 0.000001309 0.000000597 5 7 0.000000327 -0.000000794 0.000003459 6 7 -0.000000163 -0.000000418 -0.000001756 7 7 -0.000000465 0.000000568 0.000004451 8 7 0.000000281 -0.000000640 0.000005720 9 7 -0.000000294 0.000001933 -0.000000592 10 6 0.000000087 0.000000332 0.000000051 11 6 0.000000013 -0.000000608 -0.000001884 12 6 0.000000331 -0.000001270 0.000001769 13 6 0.000000020 0.000000559 0.000000521 14 6 -0.000000313 0.000001363 -0.000002965 15 6 0.000000222 -0.000001022 -0.000002150 16 6 0.000000148 -0.000000497 -0.000000384 17 6 -0.000000469 0.000002344 0.000000481 18 6 0.000000481 -0.000001489 -0.000001583 19 6 -0.000000073 -0.000000152 -0.000000010 20 6 -0.000000355 0.000002899 0.000000625 21 6 0.000000366 -0.000001817 0.000004166 22 6 0.000000440 -0.000003387 -0.000002340 23 6 -0.000000373 0.000001596 0.000000588 24 6 0.000000014 -0.000000812 -0.000001587 25 6 0.000000239 0.000000847 0.000005286 26 6 0.000000180 -0.000001800 -0.000001979 27 6 -0.000000144 0.000000804 -0.000000745 28 6 0.000000284 -0.000001024 -0.000001905 29 6 -0.000000307 0.000001652 -0.000000696 30 6 -0.000000139 0.000000546 -0.000000940 31 6 -0.000000327 0.000001380 -0.000000791 32 1 0.000000118 -0.000001422 -0.000002188 33 1 0.000000304 -0.000001485 0.000001679 34 1 0.000000474 -0.000002546 0.000001092 35 1 -0.000000425 0.000002192 -0.000002816 36 1 -0.000000383 0.000001760 -0.000003089 37 1 -0.000000203 0.000000705 -0.000004483 38 1 -0.000000341 0.000001784 0.000001913 39 1 -0.000000561 0.000003413 0.000000767 40 1 0.000000220 -0.000001149 -0.000000171 41 1 -0.000000696 0.000004233 0.000000951 42 1 0.000000624 -0.000002982 0.000003755 43 1 0.000000700 -0.000004444 -0.000002356 44 1 -0.000000173 0.000001689 0.000006647 45 1 0.000000493 -0.000003064 -0.000002649 46 1 -0.000000308 0.000001661 -0.000000497 47 1 0.000000247 -0.000001834 -0.000002149 48 1 -0.000000517 0.000002907 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006647 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000093 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -4.00D-11 DEPred=-5.03D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.15885661D-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= 2.72040749D-03 Quartic linear search produced a step of -0.23929. Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 -0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 -0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 -0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 -0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 -0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 -0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 -0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 -0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 -0.00000 0.00000 -0.00000 1.87490 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A5 2.26768 -0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 -0.00000 0.00000 -0.00000 0.00000 1.95220 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92926 -0.00000 -0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91082 -0.00000 -0.00000 -0.00000 -0.00000 1.91081 A14 1.92105 0.00000 0.00000 0.00000 0.00000 1.92106 A15 1.94514 -0.00000 -0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 -0.00000 0.00000 1.96074 A17 1.85602 0.00000 -0.00000 0.00000 0.00000 1.85602 A18 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A19 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89798 A20 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A21 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A22 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A23 1.87800 -0.00000 -0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 -0.00000 -0.00000 0.00000 0.00000 1.90051 A25 1.94869 -0.00000 0.00000 -0.00000 -0.00000 1.94869 A26 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A28 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A29 2.03145 -0.00000 -0.00000 -0.00000 -0.00000 2.03145 A30 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 -0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11331 0.00000 -0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 -0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06024 0.00000 -0.00000 -0.00000 -0.00000 2.06024 A44 2.09035 -0.00000 -0.00000 0.00000 0.00000 2.09035 A45 2.00378 -0.00000 -0.00000 -0.00000 -0.00000 2.00378 A46 2.07391 -0.00000 -0.00000 0.00000 -0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09691 0.00000 0.00000 -0.00000 0.00000 2.09691 A54 1.92753 0.00000 -0.00000 0.00000 0.00000 1.92753 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14145 A56 2.21418 0.00000 0.00000 0.00000 0.00000 2.21418 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11084 -0.00000 -0.00000 0.00000 -0.00000 2.11084 A59 2.25130 -0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A61 2.08395 -0.00000 -0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 A63 2.12088 0.00000 0.00000 -0.00000 0.00000 2.12088 A64 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 -0.00000 0.00000 -0.00000 2.07749 A66 2.00259 -0.00000 -0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 -0.00000 -0.00000 -0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10182 0.00000 0.00000 -0.00000 0.00000 2.10182 A71 2.07405 -0.00000 -0.00000 0.00000 -0.00000 2.07405 A72 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A75 2.08851 -0.00000 0.00000 -0.00000 0.00000 2.08851 A76 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A78 2.08823 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A80 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 -0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A84 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 0.00000 3.12250 D5 -2.84333 -0.00000 -0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75757 -0.00000 -0.00000 0.00000 -0.00000 -0.75757 D7 1.35557 0.00000 -0.00000 0.00000 0.00000 1.35557 D8 3.03745 0.00000 0.00000 0.00000 0.00000 3.03746 D9 0.00980 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00109 D118 -3.13983 0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D121 0.00320 0.00000 -0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.513225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700890 2.596250 2 9 0 -3.549667 -1.000753 1.766272 3 9 0 -6.991797 -0.957064 -1.399275 4 8 0 -0.814825 0.236762 -1.265397 5 7 0 -2.119569 2.019191 0.700764 6 7 0 1.555877 -1.052536 0.249817 7 7 0 -1.849172 2.725828 -0.421483 8 7 0 -3.659156 3.572176 0.623341 9 7 0 8.633500 0.989691 -1.670666 10 6 0 -1.514223 -0.222253 -0.134409 11 6 0 -0.878660 -1.580663 0.289014 12 6 0 -1.367551 0.817608 1.004265 13 6 0 -2.998776 -0.433043 -0.467700 14 6 0 -0.819002 -2.561794 -0.886265 15 6 0 0.489606 -1.408128 0.897897 16 6 0 -3.943028 -0.806597 0.487184 17 6 0 -3.470922 -0.247085 -1.766969 18 6 0 2.659171 -0.984101 1.074750 19 6 0 -5.286094 -0.988990 0.207903 20 6 0 -4.810055 -0.419439 -2.100325 21 6 0 -3.204230 2.529794 1.300467 22 6 0 2.417776 -1.300085 2.383189 23 6 0 -5.695333 -0.787491 -1.100844 24 6 0 3.954251 -0.573955 0.498320 25 6 0 -2.799525 3.644628 -0.422037 26 6 0 5.152423 -0.726672 1.207250 27 6 0 3.990772 -0.017010 -0.785927 28 6 0 6.357907 -0.324137 0.655488 29 6 0 5.190846 0.387027 -1.349281 30 6 0 6.380028 0.235820 -0.627368 31 6 0 7.626264 0.652454 -1.204457 32 1 0 -1.530054 -1.997434 1.061947 33 1 0 -0.313453 1.081784 1.108049 34 1 0 -1.735767 0.429444 1.952764 35 1 0 -0.160516 -2.178917 -1.666707 36 1 0 -1.815209 -2.714697 -1.308030 37 1 0 -0.436366 -3.526950 -0.546324 38 1 0 -1.012985 1.183509 -1.365900 39 1 0 -2.758185 0.034124 -2.532321 40 1 0 -5.982964 -1.275845 0.984926 41 1 0 -5.163937 -0.272647 -3.113419 42 1 0 -3.613654 2.120708 2.212673 43 1 0 3.102707 -1.306887 3.218041 44 1 0 -2.867063 4.390567 -1.200694 45 1 0 5.152887 -1.174247 2.194815 46 1 0 3.064528 0.097285 -1.336280 47 1 0 7.280872 -0.447178 1.210436 48 1 0 5.210538 0.819904 -2.342974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447633 0.000000 3 F 8.755585 4.676628 0.000000 4 O 4.599734 4.266360 6.292704 0.000000 5 N 5.073783 3.507214 6.083326 2.957229 0.000000 6 N 2.560109 5.326246 8.705823 3.094898 4.811213 7 N 5.960534 4.643852 6.400497 2.824449 1.353472 8 N 7.159359 4.714866 5.975909 4.773105 2.188169 9 N 9.347972 12.814210 15.748441 9.486938 11.059478 10 C 3.851018 2.891658 5.669537 1.406764 2.467394 11 C 2.834447 3.106907 6.372569 2.392343 3.829928 12 C 3.663075 2.940871 6.368564 2.407125 1.449637 13 C 5.014882 2.369897 4.133600 2.419628 2.855130 14 C 3.920842 4.114527 6.398572 2.824124 5.019518 15 C 1.745011 4.151597 7.839122 3.014473 4.311980 16 C 5.234329 1.352219 3.588365 3.734406 3.369821 17 C 6.251444 3.613587 3.610516 2.746003 3.612737 18 C 2.534319 6.247252 9.963067 4.362964 5.656500 19 C 6.542717 2.333202 2.343813 4.864702 4.395332 20 C 7.400211 4.108172 2.353828 4.133953 4.586037 21 C 5.943035 3.577857 5.813127 4.189380 1.340465 22 C 1.715535 6.006710 10.147155 5.111144 5.868190 23 C 7.497852 3.587439 1.341132 4.989542 4.889718 24 C 3.981576 7.622247 11.115917 5.148986 6.607321 25 C 7.097810 5.189507 6.301247 4.032845 2.089274 26 C 4.705541 8.724334 12.422928 6.530716 7.789620 27 C 4.968966 8.021203 11.039779 4.836120 6.610041 28 C 6.079533 9.992581 13.521731 7.446643 8.795501 29 C 6.287214 9.382387 12.256666 6.008137 7.765876 30 C 6.759385 10.288706 13.447101 7.223088 8.785642 31 C 8.190407 11.681600 14.707692 8.451539 10.023927 32 H 2.775223 2.359721 6.080347 3.304499 4.075691 33 H 3.334305 3.904267 7.419154 2.568791 2.075252 34 H 3.346362 2.317429 6.386268 3.352883 2.059637 35 H 4.388040 4.965860 6.944842 2.534694 5.202588 36 H 4.787518 3.923938 5.467601 3.116680 5.151465 37 H 3.827487 4.628436 7.092638 3.850432 5.928582 38 H 5.212856 4.584350 6.350540 0.972470 2.488774 39 H 6.458633 4.491694 4.493296 2.328692 3.847228 40 H 6.949115 2.570430 2.608405 5.836231 5.085650 41 H 8.353041 5.191087 2.597650 4.752836 5.391538 42 H 5.823245 3.153869 5.825006 4.845583 2.128019 43 H 2.452409 6.815823 11.105899 6.150702 6.683686 44 H 8.043802 6.191541 6.756480 4.633569 3.130130 45 H 4.439174 8.714827 12.667202 7.041137 8.082009 46 H 4.898316 7.387767 10.111641 3.882507 5.892210 47 H 6.780116 10.858913 14.518252 8.493400 9.731960 48 H 7.108273 9.845908 12.367100 6.148677 8.027024 6 7 8 9 10 6 N 0.000000 7 N 5.130403 0.000000 8 N 6.980262 2.254773 0.000000 9 N 7.612601 10.698647 12.768754 0.000000 10 C 3.203516 2.980903 4.424095 10.334659 0.000000 11 C 2.491471 4.471305 5.864698 10.046306 1.558366 12 C 3.551487 2.430230 3.603360 10.354028 1.549000 13 C 4.652254 3.361873 4.203362 11.780541 1.536038 14 C 3.034567 5.407053 6.926108 10.128086 2.553835 15 C 1.297454 4.929527 6.487760 8.869615 2.547015 16 C 5.509518 4.205702 4.390077 12.886117 2.574282 17 C 5.475846 3.643984 4.509520 12.167823 2.548439 18 C 1.379295 6.027225 7.802864 6.864821 4.411315 19 C 6.842395 5.099846 4.860427 14.184474 3.864204 20 C 6.815356 4.634441 4.967486 13.524032 3.842684 21 C 6.049427 2.199937 1.323639 12.301683 3.533943 22 C 2.314179 6.502384 7.985305 7.766083 4.791726 23 C 7.380690 5.253370 5.111314 14.449863 4.328414 24 C 2.458250 6.739015 8.670063 5.389328 5.516181 25 C 6.440828 1.321879 1.355371 11.803467 4.085034 26 C 3.736042 7.974639 9.821658 4.831790 6.818993 27 C 2.841442 6.462269 8.566778 4.832301 5.547213 28 C 4.873871 8.821468 10.748201 3.509339 7.912316 29 C 4.224033 7.476139 9.610356 3.509752 6.841424 30 C 5.069689 8.600132 10.652735 2.595174 7.922881 31 C 6.470819 9.731177 11.799420 1.160001 9.244383 32 H 3.327966 4.961008 5.978796 10.940197 2.140744 33 H 2.964166 2.720437 4.198895 9.368976 2.164732 34 H 3.991393 3.305039 3.917085 10.998401 2.197745 35 H 2.808524 5.334666 7.110546 9.347450 2.830016 36 H 4.068647 5.512389 6.830455 11.091867 2.771327 37 H 3.274996 6.411617 7.883659 10.194443 3.500353 38 H 3.769548 1.992456 4.082283 9.653244 1.934936 39 H 5.247119 3.539380 4.825740 11.464120 2.713513 40 H 7.577887 5.922804 5.388334 15.027503 4.725740 41 H 7.554832 5.217762 5.568699 13.929979 4.711417 42 H 6.375448 3.227746 2.152861 12.897764 3.925032 43 H 3.356744 7.350512 8.732727 7.730679 5.807874 44 H 7.161966 2.101102 2.150413 12.002074 4.923947 45 H 4.091004 8.431159 10.131642 5.633759 7.126145 46 H 2.472614 5.647171 7.818114 5.649925 4.744635 47 H 5.836507 9.802491 11.669794 3.492126 8.900163 48 H 4.856455 7.560700 9.749128 3.492491 7.154458 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528181 0.000000 14 C 1.532141 3.910929 3.075417 0.000000 15 C 1.507534 2.900731 3.870975 2.495323 0.000000 16 C 3.166828 3.088445 1.393901 3.837527 4.492078 17 C 3.567257 3.638335 1.394849 3.628526 4.912771 18 C 3.672808 4.411985 5.890262 4.293296 2.217677 19 C 4.447711 4.387820 2.448947 4.860640 5.831850 20 C 4.744813 4.797874 2.438521 4.689577 6.168732 21 C 4.829821 2.528380 3.456447 6.032858 5.414213 22 C 3.915454 4.551346 6.182100 4.770531 2.436310 23 C 5.075546 5.073216 2.792477 5.193534 6.529443 24 C 4.941083 5.523948 7.021228 5.352806 3.585983 25 C 5.612396 3.475188 4.082791 6.531283 6.171786 26 C 6.160067 6.703437 8.326687 6.588505 4.722494 27 C 5.226077 5.710779 7.009146 5.442419 4.126577 28 C 7.353982 7.817155 9.424485 7.674121 5.972500 29 C 6.587467 6.981200 8.277657 6.710306 5.511266 30 C 7.538430 7.938872 9.403980 7.727853 6.302862 31 C 8.919137 9.262529 10.705727 9.041856 7.719960 32 H 1.093361 2.820318 2.635201 2.149332 2.110265 33 H 2.842342 1.091642 3.462462 4.184320 2.624639 34 H 2.746494 1.088993 2.863167 4.224696 3.072735 35 H 2.167598 4.191680 3.541385 1.090545 2.755716 36 H 2.171107 4.245502 2.704243 1.092562 3.447522 37 H 2.163665 4.706019 4.018008 1.092473 2.726281 38 H 3.224505 2.424311 2.713552 3.780870 3.754882 39 H 3.755008 3.880096 2.130443 3.634381 4.939092 40 H 5.160536 5.068033 3.424298 5.641057 6.474506 41 H 5.625927 5.705832 3.422496 5.392483 7.024423 42 H 4.988067 2.864141 3.752882 6.272107 5.569386 43 H 4.950297 5.421945 7.181670 5.813770 3.495943 44 H 6.467501 4.458298 4.880763 7.254568 7.021124 45 H 6.338518 6.921056 8.607438 6.861618 4.845915 46 H 4.583211 5.063629 6.148116 4.728110 3.726666 47 H 8.289256 8.742849 10.415733 8.629932 6.866033 48 H 7.054674 7.380736 8.513481 7.064931 6.144476 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630669 6.796809 0.000000 19 C 1.383869 2.783054 7.992415 0.000000 20 C 2.756235 1.390723 8.135680 2.424647 0.000000 21 C 3.512656 4.146245 6.839435 4.231985 4.779334 22 C 6.655688 7.280754 1.367527 8.011134 8.550964 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900713 7.769915 1.475711 9.254220 9.142751 25 C 4.684836 4.171935 7.311831 5.296250 4.834824 26 C 9.124260 9.134444 2.510006 10.489526 10.501687 27 C 8.073998 7.529426 2.484058 9.380442 8.907534 28 C 10.313600 10.123246 3.780473 11.671551 11.503346 29 C 9.392816 8.694987 3.763681 10.681036 10.061436 30 C 10.435245 9.928399 4.269682 11.759942 11.305615 31 C 11.782996 11.147786 5.704832 13.092673 12.514535 32 H 2.751525 3.851423 4.310060 3.981732 4.821664 33 H 4.138269 4.472274 3.620150 5.461275 5.724227 34 H 2.923649 4.159913 4.699415 4.202537 5.157459 35 H 4.563979 3.834164 4.110208 5.585842 4.990190 36 H 3.375094 3.006846 5.356555 4.162111 3.855522 37 H 4.556878 4.632065 4.321610 5.525393 5.585759 38 H 3.997448 2.872091 4.913252 5.045400 4.186474 39 H 3.350832 1.082975 6.587526 3.865994 2.145346 40 H 2.151576 3.865440 8.647525 1.082441 3.409973 41 H 3.839279 2.163303 8.902132 3.399889 1.083115 42 H 3.413929 4.632966 7.091054 4.060343 5.146424 43 H 7.572995 8.317819 2.212377 8.918183 9.575197 44 H 5.569304 4.710959 8.037660 6.064280 5.265047 45 H 9.262119 9.535484 2.740314 10.628004 10.875578 46 H 7.297113 6.558673 2.673346 8.561389 7.928419 47 H 11.252920 11.158228 4.654763 12.618529 12.536046 48 H 9.718183 8.765729 4.630847 10.952550 10.099859 21 22 23 24 25 21 C 0.000000 22 C 6.888193 0.000000 23 C 4.793357 8.844420 0.000000 24 C 7.843503 2.537864 9.783527 0.000000 25 C 2.091330 7.716198 5.337618 8.016046 0.000000 26 C 8.969220 3.031490 11.090754 1.400543 9.219345 27 C 7.912477 3.763495 9.721802 1.400290 7.723221 28 C 9.999768 4.411582 12.189339 2.421708 10.038461 29 C 9.060348 4.946473 10.952174 2.422041 8.678581 30 C 10.041756 5.207869 12.127889 2.794155 9.794199 31 C 11.273803 6.619061 13.399594 4.229327 10.874850 32 H 4.832757 4.221058 4.846770 5.693994 5.970480 33 H 3.238880 3.841731 6.110485 4.618067 3.884570 34 H 2.644493 4.519785 5.146224 5.958064 4.136263 35 H 6.343522 4.880737 5.735021 4.918796 6.513620 36 H 6.019827 5.791751 4.337328 6.413451 6.495759 37 H 6.910561 4.656941 5.955574 5.393420 7.551920 38 H 3.704531 5.656327 5.087187 5.589046 3.184291 39 H 4.595388 7.261744 3.369127 7.389949 4.182194 40 H 4.722692 8.516347 2.161401 9.973850 6.027013 41 H 5.583593 9.420759 2.144272 9.812074 5.308392 42 H 1.080324 6.936069 4.875490 8.214220 3.150689 43 H 7.627232 1.079887 9.814686 2.942652 8.520799 44 H 3.135597 8.553202 5.900964 8.606013 1.080414 45 H 9.184834 2.744477 11.344375 2.162215 9.659727 46 H 7.222663 4.025591 8.807578 2.146609 6.914232 47 H 10.899900 5.074693 13.184829 3.404348 11.001011 48 H 9.327738 5.884768 11.093450 3.405004 8.708052 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803782 6.149490 8.073726 7.527959 8.391103 33 H 5.758138 4.829166 6.832896 6.067822 6.966349 34 H 7.024213 6.363411 8.231547 7.673544 8.518257 35 H 6.212566 4.762647 7.163982 5.943223 7.049106 36 H 7.669862 6.423357 8.738993 7.662062 8.736748 37 H 6.492391 5.654789 7.606872 6.901411 7.786413 38 H 6.948536 5.178340 7.790318 6.254773 7.490006 39 H 8.782991 6.971437 9.664037 8.044329 9.336834 40 H 11.151138 10.207644 12.381897 11.535497 12.558989 41 H 11.193820 9.449406 12.122714 10.524680 11.819565 42 H 9.271600 8.449186 10.384321 9.654657 10.558993 43 H 2.929380 4.299325 4.257792 5.300009 5.282797 44 H 9.813078 8.162639 10.524919 8.998907 10.153784 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280768 3.311167 0.000000 34 H 9.882581 2.593378 1.778220 0.000000 35 H 8.298451 3.058451 4.284254 4.731335 0.000000 36 H 10.024462 2.492504 4.744047 4.530422 1.775871 37 H 9.105304 2.474290 4.898213 4.856639 1.774414 38 H 8.657061 4.034873 2.572960 3.479161 3.481823 39 H 10.487247 4.307470 4.508504 4.617099 3.520614 40 H 13.918435 4.511655 6.141411 4.677971 6.461238 41 H 12.964921 5.797731 6.571337 6.157231 5.546265 42 H 11.839270 4.756538 3.631926 2.540548 6.742442 43 H 6.622694 5.156362 4.672041 5.294016 5.938841 44 H 11.139274 6.907510 4.774858 5.187931 7.120441 45 H 4.583611 6.828084 6.012621 7.077003 6.644770 46 H 4.597285 5.590127 4.284244 5.828463 3.961210 47 H 2.675854 8.947500 7.747386 9.089516 8.164014 48 H 2.675816 8.060178 6.518637 8.176612 6.188578 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980317 4.815872 0.000000 39 H 3.153428 4.692151 2.393187 0.000000 40 H 4.969721 6.178750 6.022914 4.948357 0.000000 41 H 4.520732 6.287320 4.733351 2.493877 4.298097 42 H 6.245871 7.042959 4.521948 5.253630 4.319441 43 H 6.830311 5.623537 6.644811 8.319558 9.356132 44 H 7.183502 8.308043 3.708116 4.556719 6.825980 45 H 7.949671 6.654984 7.500380 9.294678 11.201846 46 H 5.632040 5.100526 4.219819 5.944619 9.440900 47 H 9.706853 8.492760 8.836556 10.724857 13.291610 48 H 7.932568 7.349192 6.310240 8.009610 11.864299 41 42 43 44 45 41 H 0.000000 42 H 6.041422 0.000000 43 H 10.463959 7.607147 0.000000 44 H 5.538927 4.166622 9.360789 0.000000 45 H 11.637315 9.365324 2.295173 10.335195 0.000000 46 H 8.426310 7.828629 4.766026 7.323553 4.294959 47 H 13.175715 11.237848 4.714514 11.497735 2.454782 48 H 10.460258 10.015607 6.315939 8.905172 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833798 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8976817098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8555658595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3480 803. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1608 721. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000003563 -0.000002311 2 9 0.000000429 -0.000002296 -0.000000423 3 9 -0.000000343 0.000002046 0.000000490 4 8 -0.000000176 0.000001876 0.000000722 5 7 0.000000272 -0.000000970 0.000003071 6 7 0.000000031 -0.000000324 -0.000001634 7 7 0.000000042 0.000000613 0.000004208 8 7 0.000000201 -0.000000729 0.000005760 9 7 -0.000000383 0.000001934 -0.000000561 10 6 -0.000000102 0.000000190 0.000000140 11 6 0.000000057 -0.000000391 -0.000001764 12 6 0.000000258 -0.000001379 0.000001516 13 6 -0.000000130 0.000000728 0.000000343 14 6 -0.000000255 0.000001160 -0.000003075 15 6 0.000000178 -0.000001291 -0.000001862 16 6 0.000000051 -0.000000551 -0.000000012 17 6 -0.000000430 0.000002394 0.000000562 18 6 0.000000285 -0.000001604 -0.000001854 19 6 0.000000058 -0.000000179 0.000000048 20 6 -0.000000526 0.000002928 0.000000696 21 6 0.000000369 -0.000001605 0.000004347 22 6 0.000000488 -0.000003205 -0.000002213 23 6 -0.000000278 0.000001577 0.000000352 24 6 0.000000080 -0.000000798 -0.000001578 25 6 0.000000036 0.000000456 0.000005525 26 6 0.000000210 -0.000001755 -0.000002033 27 6 -0.000000178 0.000000813 -0.000000769 28 6 0.000000190 -0.000001125 -0.000001730 29 6 -0.000000409 0.000001663 -0.000000648 30 6 -0.000000212 0.000000572 -0.000000981 31 6 -0.000000062 0.000001413 -0.000000886 32 1 0.000000205 -0.000001391 -0.000002184 33 1 0.000000279 -0.000001494 0.000001602 34 1 0.000000491 -0.000002632 0.000001105 35 1 -0.000000458 0.000002177 -0.000002745 36 1 -0.000000369 0.000001744 -0.000003069 37 1 -0.000000215 0.000000702 -0.000004460 38 1 -0.000000251 0.000001795 0.000001939 39 1 -0.000000637 0.000003407 0.000000806 40 1 0.000000196 -0.000001177 -0.000000186 41 1 -0.000000718 0.000004273 0.000000968 42 1 0.000000596 -0.000002888 0.000003801 43 1 0.000000710 -0.000004397 -0.000002318 44 1 -0.000000165 0.000001636 0.000006619 45 1 0.000000504 -0.000003116 -0.000002673 46 1 -0.000000296 0.000001682 -0.000000462 47 1 0.000000294 -0.000001878 -0.000002190 48 1 -0.000000506 0.000002956 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000062 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 2.36D-11 DEPred=-1.51D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.18873477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72040757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 -0.00000 0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 -0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 -0.00000 -0.00000 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D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 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 0.000011 0.000004 NO Predicted change in Energy=-7.174805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700893 2.596249 2 9 0 -3.549658 -1.000762 1.766272 3 9 0 -6.991801 -0.957051 -1.399260 4 8 0 -0.814823 0.236759 -1.265400 5 7 0 -2.119568 2.019189 0.700756 6 7 0 1.555878 -1.052536 0.249818 7 7 0 -1.849177 2.725818 -0.421497 8 7 0 -3.659159 3.572168 0.623327 9 7 0 8.633502 0.989695 -1.670659 10 6 0 -1.514221 -0.222255 -0.134412 11 6 0 -0.878659 -1.580665 0.289013 12 6 0 -1.367547 0.817607 1.004259 13 6 0 -2.998775 -0.433043 -0.467700 14 6 0 -0.819002 -2.561799 -0.886264 15 6 0 0.489606 -1.408130 0.897897 16 6 0 -3.943024 -0.806599 0.487186 17 6 0 -3.470926 -0.247077 -1.766966 18 6 0 2.659172 -0.984101 1.074751 19 6 0 -5.286091 -0.988989 0.207909 20 6 0 -4.810061 -0.419427 -2.100317 21 6 0 -3.204227 2.529793 1.300460 22 6 0 2.417775 -1.300085 2.383190 23 6 0 -5.695335 -0.787482 -1.100834 24 6 0 3.954252 -0.573954 0.498322 25 6 0 -2.799533 3.644614 -0.422055 26 6 0 5.152425 -0.726683 1.207248 27 6 0 3.990771 -0.016996 -0.785918 28 6 0 6.357908 -0.324148 0.655487 29 6 0 5.190845 0.387042 -1.349272 30 6 0 6.380029 0.235823 -0.627363 31 6 0 7.626265 0.652458 -1.204452 32 1 0 -1.530053 -1.997434 1.061947 33 1 0 -0.313449 1.081785 1.108041 34 1 0 -1.735761 0.429446 1.952761 35 1 0 -0.160515 -2.178924 -1.666707 36 1 0 -1.815208 -2.714702 -1.308029 37 1 0 -0.436366 -3.526954 -0.546320 38 1 0 -1.012982 1.183506 -1.365904 39 1 0 -2.758192 0.034134 -2.532320 40 1 0 -5.982959 -1.275847 0.984934 41 1 0 -5.163947 -0.272628 -3.113409 42 1 0 -3.613646 2.120713 2.212671 43 1 0 3.102706 -1.306886 3.218043 44 1 0 -2.867078 4.390547 -1.200718 45 1 0 5.152889 -1.174270 2.194808 46 1 0 3.064526 0.097308 -1.336269 47 1 0 7.280875 -0.447199 1.210431 48 1 0 5.210537 0.819931 -2.342960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755583 4.676628 0.000000 4 O 4.599735 4.266359 6.292707 0.000000 5 N 5.073785 3.507219 6.083315 2.957226 0.000000 6 N 2.560109 5.326238 8.705825 3.094897 4.811210 7 N 5.960538 4.643852 6.400478 2.824442 1.353472 8 N 7.159361 4.714871 5.975884 4.773101 2.188169 9 N 9.347971 12.814203 15.748446 9.486937 11.059474 10 C 3.851019 2.891656 5.669537 1.406765 2.467392 11 C 2.834447 3.106898 6.372572 2.392344 3.829926 12 C 3.663076 2.940873 6.368559 2.407124 1.449637 13 C 5.014882 2.369896 4.133600 2.419629 2.855124 14 C 3.920840 4.114519 6.398581 2.824126 5.019517 15 C 1.745011 4.151588 7.839124 3.014474 4.311980 16 C 5.234324 1.352218 3.588364 3.734407 3.369819 17 C 6.251447 3.613587 3.610516 2.746007 3.612725 18 C 2.534318 6.247243 9.963068 4.362963 5.656498 19 C 6.542713 2.333202 2.343813 4.864704 4.395327 20 C 7.400213 4.108172 2.353828 4.133957 4.586023 21 C 5.943036 3.577865 5.813113 4.189378 1.340465 22 C 1.715535 6.006700 10.147154 5.111144 5.868189 23 C 7.497850 3.587439 1.341132 4.989545 4.889708 24 C 3.981576 7.622238 11.115919 5.148985 6.607318 25 C 7.097814 5.189507 6.301219 4.032838 2.089274 26 C 4.705541 8.724326 12.422929 6.530716 7.789623 27 C 4.968965 8.021193 11.039782 4.836117 6.610029 28 C 6.079533 9.992573 13.521734 7.446643 8.795503 29 C 6.287213 9.382378 12.256670 6.008134 7.765865 30 C 6.759384 10.288698 13.447104 7.223087 8.785638 31 C 8.190407 11.681592 14.707696 8.451537 10.023923 32 H 2.775222 2.359710 6.080348 3.304500 4.075689 33 H 3.334310 3.904269 7.419150 2.568787 2.075252 34 H 3.346361 2.317432 6.386264 3.352882 2.059638 35 H 4.388039 4.965853 6.944852 2.534697 5.202587 36 H 4.787517 3.923931 5.467612 3.116683 5.151463 37 H 3.827484 4.628425 7.092647 3.850434 5.928581 38 H 5.212857 4.584351 6.350541 0.972470 2.488771 39 H 6.458639 4.491694 4.493296 2.328697 3.847215 40 H 6.949108 2.570431 2.608404 5.836233 5.085647 41 H 8.353044 5.191087 2.597650 4.752840 5.391523 42 H 5.823244 3.153882 5.824998 4.845583 2.128019 43 H 2.452410 6.815813 11.105897 6.150702 6.683685 44 H 8.043807 6.191539 6.756446 4.633561 3.130130 45 H 4.439175 8.714819 12.667202 7.041139 8.082017 46 H 4.898315 7.387757 10.111644 3.882501 5.892192 47 H 6.780116 10.858906 14.518254 8.493401 9.731966 48 H 7.108272 9.845899 12.367104 6.148673 8.027008 6 7 8 9 10 6 N 0.000000 7 N 5.130401 0.000000 8 N 6.980259 2.254773 0.000000 9 N 7.612601 10.698648 12.768753 0.000000 10 C 3.203514 2.980897 4.424091 10.334658 0.000000 11 C 2.491471 4.471300 5.864695 10.046306 1.558366 12 C 3.551483 2.430230 3.603360 10.354022 1.549000 13 C 4.652254 3.361861 4.203352 11.780541 1.536038 14 C 3.034569 5.407047 6.926104 10.128090 2.553835 15 C 1.297455 4.929526 6.487759 8.869615 2.547015 16 C 5.509514 4.205695 4.390070 12.886115 2.574282 17 C 5.475851 3.643963 4.509498 12.167829 2.548440 18 C 1.379295 6.027227 7.802863 6.864821 4.411314 19 C 6.842393 5.099836 4.860415 14.184473 3.864204 20 C 6.815361 4.634419 4.967459 13.524038 3.842685 21 C 6.049423 2.199937 1.323639 12.301677 3.533942 22 C 2.314179 6.502388 7.985305 7.766083 4.791725 23 C 7.380692 5.253353 5.111292 14.449866 4.328415 24 C 2.458250 6.739016 8.670062 5.389328 5.516179 25 C 6.440826 1.321879 1.355371 11.803469 4.085027 26 C 3.736041 7.974647 9.821665 4.831790 6.818993 27 C 2.841443 6.462261 8.566767 4.832302 5.547209 28 C 4.873870 8.821475 10.748207 3.509340 7.912316 29 C 4.224034 7.476132 9.610346 3.509752 6.841421 30 C 5.069689 8.600133 10.652733 2.595174 7.922879 31 C 6.470820 9.731179 11.799419 1.160001 9.244382 32 H 3.327966 4.961003 5.978791 10.940197 2.140744 33 H 2.964162 2.720439 4.198896 9.368969 2.164732 34 H 3.991388 3.305040 3.917085 10.998394 2.197746 35 H 2.808526 5.334661 7.110543 9.347454 2.830017 36 H 4.068649 5.512381 6.830449 11.091870 2.771328 37 H 3.274999 6.411612 7.883655 10.194447 3.500353 38 H 3.769547 1.992449 4.082279 9.653242 1.934936 39 H 5.247127 3.539357 4.825716 11.464129 2.713515 40 H 7.577884 5.922797 5.388326 15.027500 4.725739 41 H 7.554839 5.217736 5.568666 13.929988 4.711418 42 H 6.375443 3.227746 2.152861 12.897755 3.925033 43 H 3.356744 7.350516 8.732728 7.730678 5.807873 44 H 7.161965 2.101102 2.150413 12.002082 4.923939 45 H 4.091002 8.431172 10.131654 5.633759 7.126146 46 H 2.472616 5.647154 7.818095 5.649926 4.744629 47 H 5.836506 9.802503 11.669805 3.492126 8.900164 48 H 4.856456 7.560687 9.749112 3.492492 7.154453 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526765 2.528180 0.000000 14 C 1.532141 3.910929 3.075420 0.000000 15 C 1.507534 2.900731 3.870976 2.495323 0.000000 16 C 3.166825 3.088444 1.393901 3.837526 4.492074 17 C 3.567262 3.638330 1.394849 3.628537 4.912775 18 C 3.672808 4.411982 5.890261 4.293297 2.217677 19 C 4.447709 4.387818 2.448947 4.860641 5.831848 20 C 4.744818 4.797870 2.438521 4.689589 6.168736 21 C 4.829819 2.528380 3.456442 6.032857 5.414212 22 C 3.915454 4.551344 6.182099 4.770532 2.436309 23 C 5.075548 5.073212 2.792477 5.193541 6.529444 24 C 4.941083 5.523944 7.021227 5.352808 3.585983 25 C 5.612390 3.475187 4.082777 6.531275 6.171785 26 C 6.160066 6.703437 8.326688 6.588503 4.722493 27 C 5.226078 5.710768 7.009145 5.442426 4.126578 28 C 7.353981 7.817155 9.424485 7.674120 5.972499 29 C 6.587468 6.981190 8.277656 6.710313 5.511266 30 C 7.538430 7.938866 9.403979 7.727856 6.302862 31 C 8.919137 9.262523 10.705727 9.041859 7.719960 32 H 1.093361 2.820317 2.635201 2.149332 2.110264 33 H 2.842342 1.091642 3.462461 4.184320 2.624640 34 H 2.746494 1.088993 2.863166 4.224695 3.072732 35 H 2.167598 4.191680 3.541388 1.090545 2.755716 36 H 2.171107 4.245502 2.704247 1.092562 3.447522 37 H 2.163665 4.706018 4.018010 1.092473 2.726280 38 H 3.224505 2.424309 2.713553 3.780872 3.754883 39 H 3.755016 3.880093 2.130443 3.634395 4.939100 40 H 5.160533 5.068032 3.424298 5.641055 6.474502 41 H 5.625934 5.705826 3.422496 5.392497 7.024429 42 H 4.988067 2.864141 3.752882 6.272109 5.569384 43 H 4.950297 5.421943 7.181669 5.813771 3.495943 44 H 6.467494 4.458297 4.880746 7.254558 7.021123 45 H 6.338516 6.921060 8.607438 6.861612 4.845913 46 H 4.583213 5.063613 6.148114 4.728123 3.726668 47 H 8.289255 8.742851 10.415734 8.629928 6.866032 48 H 7.054676 7.380723 8.513480 7.064941 6.144477 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630665 6.796813 0.000000 19 C 1.383869 2.783054 7.992411 0.000000 20 C 2.756235 1.390723 8.135684 2.424647 0.000000 21 C 3.512655 4.146232 6.839432 4.231980 4.779319 22 C 6.655683 7.280757 1.367527 8.011129 8.550966 23 C 2.364904 2.384065 8.635370 1.385964 1.384970 24 C 7.900709 7.769919 1.475711 9.254217 9.142756 25 C 4.684826 4.171908 7.311832 5.296235 4.834792 26 C 9.124257 9.134449 2.510006 10.489523 10.501691 27 C 8.073993 7.529430 2.484057 9.380439 8.907539 28 C 10.313597 10.123251 3.780473 11.671549 11.503351 29 C 9.392812 8.694991 3.763681 10.681033 10.061441 30 C 10.435242 9.928404 4.269682 11.759941 11.305621 31 C 11.782993 11.147791 5.704832 13.092672 12.514541 32 H 2.751520 3.851427 4.310059 3.981729 4.821667 33 H 4.138268 4.472271 3.620148 5.461274 5.724222 34 H 2.923649 4.159910 4.699410 4.202536 5.157455 35 H 4.563978 3.834176 4.110210 5.585844 4.990203 36 H 3.375093 3.006858 5.356556 4.162113 3.855536 37 H 4.556876 4.632076 4.321612 5.525393 5.585772 38 H 3.997450 2.872091 4.913250 5.045402 4.186474 39 H 3.350832 1.082975 6.587533 3.865994 2.145346 40 H 2.151576 3.865440 8.647520 1.082441 3.409973 41 H 3.839279 2.163303 8.902138 3.399889 1.083115 42 H 3.413933 4.632959 7.091049 4.060343 5.146415 43 H 7.572990 8.317821 2.212377 8.918177 9.575199 44 H 5.569292 4.710927 8.037663 6.064261 5.265008 45 H 9.262116 9.535488 2.740314 10.628001 10.875582 46 H 7.297108 6.558677 2.673345 8.561386 7.928424 47 H 11.252918 11.158233 4.654763 12.618527 12.536051 48 H 9.718179 8.765733 4.630847 10.952549 10.099865 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793344 8.844419 0.000000 24 C 7.843499 2.537864 9.783528 0.000000 25 C 2.091330 7.716201 5.337592 8.016048 0.000000 26 C 8.969222 3.031491 11.090755 1.400543 9.219355 27 C 7.912465 3.763493 9.721804 1.400290 7.723213 28 C 9.999769 4.411582 12.189341 2.421708 10.038471 29 C 9.060336 4.946472 10.952176 2.422041 8.678574 30 C 10.041750 5.207869 12.127891 2.794155 9.794201 31 C 11.273798 6.619061 13.399597 4.229327 10.874852 32 H 4.832755 4.221057 4.846770 5.693994 5.970473 33 H 3.238880 3.841731 6.110482 4.618062 3.884572 34 H 2.644493 4.519780 5.146220 5.958058 4.136263 35 H 6.343521 4.880738 5.735029 4.918799 6.513614 36 H 6.019826 5.791752 4.337337 6.413453 6.495748 37 H 6.910559 4.656941 5.955581 5.393423 7.551913 38 H 3.704529 5.656326 5.087189 5.589044 3.184285 39 H 4.595374 7.261750 3.369126 7.389957 4.182164 40 H 4.722690 8.516340 2.161401 9.973846 6.027002 41 H 5.583574 9.420763 2.144272 9.812082 5.308354 42 H 1.080324 6.936064 4.875484 8.214213 3.150689 43 H 7.627229 1.079887 9.814684 2.942651 8.520804 44 H 3.135597 8.553208 5.900933 8.606017 1.080414 45 H 9.184842 2.744479 11.344375 2.162215 9.659743 46 H 7.222643 4.025589 8.807580 2.146609 6.914214 47 H 10.899905 5.074694 13.184831 3.404348 11.001026 48 H 9.327721 5.884767 11.093453 3.405004 8.708038 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399349 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803781 6.149491 8.073724 7.527960 8.391102 33 H 5.758140 4.829153 6.832896 6.067810 6.966343 34 H 7.024210 6.363399 8.231544 7.673532 8.518250 35 H 6.212564 4.762657 7.163981 5.943232 7.049110 36 H 7.669859 6.423365 8.738992 7.662069 8.736750 37 H 6.492388 5.654800 7.606870 6.901421 7.786417 38 H 6.948537 5.178333 7.790319 6.254767 7.490004 39 H 8.782999 6.971445 9.664045 8.044336 9.336842 40 H 11.151133 10.207640 12.381893 11.535494 12.558985 41 H 11.193827 9.449414 12.122722 10.524689 11.819574 42 H 9.271598 8.449171 10.384318 9.654642 10.558984 43 H 2.929382 4.299323 4.257793 5.300007 5.282796 44 H 9.813091 8.162633 10.524933 8.998902 10.153790 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797788 0.000000 33 H 8.280761 3.311168 0.000000 34 H 9.882574 2.593378 1.778221 0.000000 35 H 8.298455 3.058451 4.284254 4.731335 0.000000 36 H 10.024466 2.492504 4.744048 4.530422 1.775870 37 H 9.105309 2.474289 4.898214 4.856638 1.774414 38 H 8.657059 4.034873 2.572955 3.479160 3.481826 39 H 10.487255 4.307476 4.508500 4.617097 3.520630 40 H 13.918432 4.511650 6.141410 4.677969 6.461238 41 H 12.964931 5.797735 6.571332 6.157226 5.546282 42 H 11.839261 4.756538 3.631925 2.540549 6.742444 43 H 6.622693 5.156361 4.672041 5.294011 5.938842 44 H 11.139280 6.907502 4.774861 5.187931 7.120433 45 H 4.583611 6.828081 6.012629 7.077005 6.644764 46 H 4.597285 5.590129 4.284223 5.828447 3.961226 47 H 2.675854 8.947498 7.747389 9.089516 8.164011 48 H 2.675816 8.060179 6.518620 8.176598 6.188590 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980319 4.815874 0.000000 39 H 3.153444 4.692166 2.393186 0.000000 40 H 4.969721 6.178747 6.022916 4.948357 0.000000 41 H 4.520749 6.287337 4.733351 2.493877 4.298097 42 H 6.245874 7.042960 4.521947 5.253623 4.319444 43 H 6.830311 5.623537 6.644810 8.319563 9.356124 44 H 7.183489 8.308033 3.708108 4.556682 6.825966 45 H 7.949665 6.654974 7.500383 9.294686 11.201840 46 H 5.632052 5.100543 4.219808 5.944626 9.440896 47 H 9.706850 8.492754 8.836558 10.724865 13.291606 48 H 7.932578 7.349206 6.310231 8.009618 11.864295 41 42 43 44 45 41 H 0.000000 42 H 6.041410 0.000000 43 H 10.463963 7.607141 0.000000 44 H 5.538880 4.166622 9.360796 0.000000 45 H 11.637321 9.365328 2.295179 10.335214 0.000000 46 H 8.426319 7.828609 4.766022 7.323537 4.294959 47 H 13.175722 11.237849 4.714516 11.497755 2.454782 48 H 10.460267 10.015589 6.315936 8.905160 4.956965 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478099 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833806 0.0627141 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8984794435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8563635587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1351 251. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 -0.000003452 -0.000002210 2 9 0.000000349 -0.000002259 -0.000000296 3 9 -0.000000301 0.000001984 0.000000455 4 8 -0.000000397 0.000001382 0.000000558 5 7 0.000000288 -0.000000829 0.000003478 6 7 -0.000000043 -0.000000507 -0.000001653 7 7 -0.000000186 0.000000560 0.000004257 8 7 0.000000303 -0.000000751 0.000005709 9 7 -0.000000270 0.000001962 -0.000000626 10 6 0.000000108 0.000000226 0.000000120 11 6 0.000000040 -0.000000507 -0.000001801 12 6 0.000000265 -0.000001264 0.000001618 13 6 -0.000000092 0.000000644 0.000000259 14 6 -0.000000282 0.000001218 -0.000003076 15 6 0.000000174 -0.000001109 -0.000002012 16 6 0.000000130 -0.000000538 -0.000000175 17 6 -0.000000424 0.000002394 0.000000590 18 6 0.000000274 -0.000001415 -0.000001695 19 6 0.000000011 -0.000000124 0.000000052 20 6 -0.000000394 0.000002844 0.000000652 21 6 0.000000283 -0.000001745 0.000004051 22 6 0.000000536 -0.000003412 -0.000002238 23 6 -0.000000344 0.000001599 0.000000474 24 6 0.000000082 -0.000000825 -0.000001558 25 6 0.000000090 0.000000831 0.000005667 26 6 0.000000292 -0.000001753 -0.000002019 27 6 -0.000000135 0.000000884 -0.000000905 28 6 0.000000187 -0.000000987 -0.000001906 29 6 -0.000000180 0.000001552 -0.000000559 30 6 -0.000000055 0.000000635 -0.000001086 31 6 -0.000000541 0.000001265 -0.000000652 32 1 0.000000183 -0.000001396 -0.000002193 33 1 0.000000308 -0.000001508 0.000001670 34 1 0.000000463 -0.000002546 0.000001082 35 1 -0.000000436 0.000002200 -0.000002761 36 1 -0.000000384 0.000001762 -0.000003068 37 1 -0.000000216 0.000000707 -0.000004482 38 1 -0.000000348 0.000001836 0.000001899 39 1 -0.000000511 0.000003409 0.000000795 40 1 0.000000205 -0.000001157 -0.000000175 41 1 -0.000000720 0.000004209 0.000000946 42 1 0.000000594 -0.000002908 0.000003756 43 1 0.000000731 -0.000004432 -0.000002355 44 1 -0.000000114 0.000001678 0.000006667 45 1 0.000000475 -0.000003054 -0.000002615 46 1 -0.000000299 0.000001621 -0.000000481 47 1 0.000000244 -0.000001811 -0.000002154 48 1 -0.000000519 0.000002884 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006667 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001066 RMS 0.000000125 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 2.73D-12 DEPred=-7.17D-12 R=-3.80D-01 Trust test=-3.80D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.64726846D-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= 2.72040751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 R16 2.94489 -0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64545 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 -0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 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-0.00000 -3.13067 D102 0.02399 -0.00000 0.00000 -0.00000 -0.00000 0.02398 D103 0.00931 0.00000 0.00000 -0.00000 -0.00000 0.00930 D104 -3.11922 -0.00000 0.00000 -0.00000 -0.00000 -3.11923 D105 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D106 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00716 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D119 3.13382 0.00000 0.00000 0.00000 0.00000 3.13382 D120 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.744419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700892 2.596250 2 9 0 -3.549687 -1.000732 1.766271 3 9 0 -6.991785 -0.957091 -1.399310 4 8 0 -0.814825 0.236778 -1.265385 5 7 0 -2.119577 2.019196 0.700785 6 7 0 1.555876 -1.052530 0.249818 7 7 0 -1.849172 2.725846 -0.421451 8 7 0 -3.659158 3.572187 0.623373 9 7 0 8.633499 0.989674 -1.670685 10 6 0 -1.514226 -0.222244 -0.134402 11 6 0 -0.878661 -1.580655 0.289016 12 6 0 -1.367559 0.817610 1.004279 13 6 0 -2.998776 -0.433038 -0.467701 14 6 0 -0.819003 -2.561782 -0.886266 15 6 0 0.489605 -1.408121 0.897899 16 6 0 -3.943036 -0.806587 0.487178 17 6 0 -3.470911 -0.247097 -1.766977 18 6 0 2.659173 -0.984101 1.074749 19 6 0 -5.286099 -0.988989 0.207885 20 6 0 -4.810040 -0.419462 -2.100344 21 6 0 -3.204240 2.529793 1.300488 22 6 0 2.417779 -1.300092 2.383186 23 6 0 -5.695326 -0.787507 -1.100867 24 6 0 3.954252 -0.573957 0.498316 25 6 0 -2.799520 3.644650 -0.421999 26 6 0 5.152421 -0.726639 1.207259 27 6 0 3.990776 -0.017050 -0.785947 28 6 0 6.357904 -0.324108 0.655493 29 6 0 5.190850 0.386982 -1.349305 30 6 0 6.380028 0.235810 -0.627380 31 6 0 7.626263 0.652441 -1.204473 32 1 0 -1.530054 -1.997429 1.061948 33 1 0 -0.313462 1.081787 1.108069 34 1 0 -1.735778 0.429440 1.952775 35 1 0 -0.160523 -2.178897 -1.666711 36 1 0 -1.815210 -2.714690 -1.308028 37 1 0 -0.436358 -3.526936 -0.546331 38 1 0 -1.012990 1.183524 -1.365886 39 1 0 -2.758168 0.034107 -2.532325 40 1 0 -5.982974 -1.275839 0.984905 41 1 0 -5.163912 -0.272684 -3.113443 42 1 0 -3.613671 2.120696 2.212686 43 1 0 3.102712 -1.306903 3.218037 44 1 0 -2.867051 4.390601 -1.200646 45 1 0 5.152884 -1.174182 2.194839 46 1 0 3.064535 0.097218 -1.336311 47 1 0 7.280867 -0.447122 1.210451 48 1 0 5.210544 0.819831 -2.343011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447658 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599732 4.266361 6.292701 0.000000 5 N 5.073786 3.507198 6.083345 2.957231 0.000000 6 N 2.560109 5.326263 8.705816 3.094896 4.811219 7 N 5.960534 4.643841 6.400524 2.824456 1.353472 8 N 7.159363 4.714847 5.975952 4.773111 2.188169 9 N 9.347973 12.814226 15.748430 9.486936 11.059495 10 C 3.851020 2.891661 5.669537 1.406764 2.467396 11 C 2.834448 3.106923 6.372563 2.392343 3.829929 12 C 3.663078 2.940864 6.368573 2.407126 1.449637 13 C 5.014887 2.369897 4.133600 2.419627 2.855136 14 C 3.920841 4.114544 6.398554 2.824126 5.019520 15 C 1.745012 4.151616 7.839119 3.014470 4.311982 16 C 5.234343 1.352219 3.588365 3.734405 3.369818 17 C 6.251441 3.613587 3.610516 2.746001 3.612760 18 C 2.534319 6.247273 9.963066 4.362962 5.656509 19 C 6.542730 2.333202 2.343813 4.864701 4.395336 20 C 7.400209 4.108172 2.353828 4.133950 4.586062 21 C 5.943041 3.577834 5.813155 4.189382 1.340465 22 C 1.715535 6.006733 10.147158 5.111142 5.868198 23 C 7.497857 3.587439 1.341132 4.989540 4.889735 24 C 3.981577 7.622266 11.115912 5.148984 6.607332 25 C 7.097812 5.189494 6.301289 4.032853 2.089274 26 C 4.705542 8.724351 12.422925 6.530710 7.789614 27 C 4.968968 8.021223 11.039771 4.836124 6.610075 28 C 6.079534 9.992597 13.521726 7.446638 8.795500 29 C 6.287216 9.382406 12.256656 6.008139 7.765908 30 C 6.759386 10.288724 13.447092 7.223086 8.785658 31 C 8.190409 11.681616 14.707681 8.451536 10.023943 32 H 2.775224 2.359744 6.080345 3.304499 4.075691 33 H 3.334304 3.904263 7.419163 2.568792 2.075252 34 H 3.346369 2.317421 6.386279 3.352883 2.059637 35 H 4.388043 4.965870 6.944815 2.534692 5.202587 36 H 4.787516 3.923949 5.467579 3.116690 5.151470 37 H 3.827483 4.628461 7.092623 3.850432 5.928584 38 H 5.212857 4.584344 6.350539 0.972470 2.488777 39 H 6.458624 4.491695 4.493296 2.328689 3.847256 40 H 6.949132 2.570429 2.608405 5.836230 5.085648 41 H 8.353035 5.191087 2.597650 4.752833 5.391569 42 H 5.823252 3.153837 5.825027 4.845581 2.128018 43 H 2.452408 6.815847 11.105905 6.150701 6.683696 44 H 8.043802 6.191531 6.756530 4.633580 3.130130 45 H 4.439175 8.714843 12.667203 7.041130 8.081990 46 H 4.898319 7.387790 10.111632 3.882518 5.892264 47 H 6.780116 10.858928 14.518248 8.493393 9.731949 48 H 7.108275 9.845927 12.367087 6.148683 8.027069 6 7 8 9 10 6 N 0.000000 7 N 5.130407 0.000000 8 N 6.980267 2.254773 0.000000 9 N 7.612600 10.698657 12.768770 0.000000 10 C 3.203517 2.980909 4.424100 10.334662 0.000000 11 C 2.491470 4.471309 5.864703 10.046304 1.558366 12 C 3.551494 2.430230 3.603361 10.354043 1.549000 13 C 4.652253 3.361886 4.203376 11.780539 1.536038 14 C 3.034564 5.407061 6.926115 10.128077 2.553835 15 C 1.297454 4.929528 6.487763 8.869614 2.547015 16 C 5.509524 4.205705 4.390079 12.886122 2.574283 17 C 5.475835 3.644018 4.509561 12.167811 2.548438 18 C 1.379296 6.027229 7.802871 6.864821 4.411318 19 C 6.842398 5.099855 4.860441 14.184475 3.864205 20 C 6.815344 4.634478 4.967537 13.524016 3.842683 21 C 6.049434 2.199936 1.323639 12.301703 3.533945 22 C 2.314179 6.502387 7.985312 7.766085 4.791729 23 C 7.380685 5.253395 5.111352 14.449854 4.328415 24 C 2.458250 6.739021 8.670073 5.389328 5.516184 25 C 6.440832 1.321879 1.355371 11.803476 4.085042 26 C 3.736046 7.974625 9.821647 4.831790 6.818992 27 C 2.841437 6.462300 8.566814 4.832301 5.547221 28 C 4.873874 8.821458 10.748194 3.509339 7.912315 29 C 4.224030 7.476168 9.610391 3.509752 6.841431 30 C 5.069689 8.600140 10.652749 2.595174 7.922884 31 C 6.470819 9.731187 11.799435 1.160002 9.244386 32 H 3.327966 4.961012 5.978801 10.940196 2.140744 33 H 2.964174 2.720435 4.198893 9.368995 2.164732 34 H 3.991401 3.305039 3.917086 10.998419 2.197745 35 H 2.808525 5.334670 7.110548 9.347443 2.830013 36 H 4.068646 5.512404 6.830467 11.091860 2.771331 37 H 3.274986 6.411624 7.883667 10.194422 3.500353 38 H 3.769550 1.992464 4.082287 9.653249 1.934936 39 H 5.247102 3.539424 4.825787 11.464101 2.713512 40 H 7.577894 5.922807 5.388338 15.027508 4.725741 41 H 7.554815 5.217806 5.568762 13.929955 4.711416 42 H 6.375455 3.227746 2.152861 12.897789 3.925030 43 H 3.356744 7.350516 8.732736 7.730684 5.807878 44 H 7.161969 2.101103 2.150413 12.002079 4.923957 45 H 4.091011 8.431131 10.131614 5.633758 7.126142 46 H 2.472605 5.647226 7.818172 5.649924 4.744649 47 H 5.836511 9.802471 11.669775 3.492126 8.900160 48 H 4.856449 7.560745 9.749180 3.492491 7.154467 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526763 2.528184 0.000000 14 C 1.532141 3.910929 3.075412 0.000000 15 C 1.507534 2.900734 3.870975 2.495322 0.000000 16 C 3.166834 3.088444 1.393900 3.837530 4.492086 17 C 3.567246 3.638344 1.394849 3.628503 4.912762 18 C 3.672808 4.411995 5.890263 4.293292 2.217678 19 C 4.447713 4.387823 2.448947 4.860637 5.831856 20 C 4.744802 4.797885 2.438521 4.689552 6.168723 21 C 4.829822 2.528380 3.456454 6.032859 5.414216 22 C 3.915454 4.551355 6.182104 4.770528 2.436309 23 C 5.075541 5.073224 2.792477 5.193518 6.529441 24 C 4.941083 5.523960 7.021228 5.352801 3.585983 25 C 5.612402 3.475189 4.082809 6.531293 6.171788 26 C 6.160071 6.703436 8.326686 6.588513 4.722497 27 C 5.226072 5.710808 7.009149 5.442398 4.126574 28 C 7.353985 7.817158 9.424483 7.674125 5.972502 29 C 6.587462 6.981227 8.277658 6.710286 5.511263 30 C 7.538428 7.938886 9.403979 7.727845 6.302862 31 C 8.919135 9.262543 10.705725 9.041847 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462464 4.184321 2.624640 34 H 2.746494 1.088993 2.863169 4.224694 3.072739 35 H 2.167598 4.191680 3.541373 1.090545 2.755718 36 H 2.171107 4.245504 2.704240 1.092562 3.447522 37 H 2.163665 4.706018 4.018006 1.092473 2.726276 38 H 3.224505 2.424313 2.713550 3.780871 3.754882 39 H 3.754993 3.880108 2.130443 3.634351 4.939077 40 H 5.160541 5.068033 3.424298 5.641058 6.474516 41 H 5.625912 5.705845 3.422496 5.392450 7.024410 42 H 4.988064 2.864140 3.752882 6.272103 5.569389 43 H 4.950297 5.421956 7.181675 5.813766 3.495943 44 H 6.467510 4.458299 4.880783 7.254582 7.021126 45 H 6.338527 6.921044 8.607437 6.861638 4.845921 46 H 4.583202 5.063673 6.148121 4.728074 3.726661 47 H 8.289260 8.742844 10.415731 8.629942 6.866036 48 H 7.054666 7.380772 8.513483 7.064902 6.144471 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630679 6.796801 0.000000 19 C 1.383869 2.783054 7.992422 0.000000 20 C 2.756235 1.390723 8.135672 2.424647 0.000000 21 C 3.512652 4.146272 6.839446 4.231991 4.779368 22 C 6.655701 7.280750 1.367527 8.011145 8.550960 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900721 7.769906 1.475711 9.254225 9.142741 25 C 4.684841 4.171980 7.311834 5.296266 4.834877 26 C 9.124267 9.134435 2.510007 10.489531 10.501677 27 C 8.074006 7.529417 2.484058 9.380446 8.907521 28 C 10.313606 10.123235 3.780473 11.671556 11.503334 29 C 9.392824 8.694976 3.763681 10.681038 10.061421 30 C 10.435252 9.928388 4.269683 11.759945 11.305602 31 C 11.783001 11.147774 5.704832 13.092675 12.514519 32 H 2.751535 3.851416 4.310060 3.981739 4.821657 33 H 4.138269 4.472282 3.620160 5.461278 5.724236 34 H 2.923649 4.159921 4.699427 4.202542 5.157470 35 H 4.563975 3.834133 4.110210 5.585831 4.990156 36 H 3.375095 3.006825 5.356553 4.162103 3.855495 37 H 4.556888 4.632045 4.321599 5.525396 5.585736 38 H 3.997444 2.872095 4.913255 5.045397 4.186476 39 H 3.350832 1.082975 6.587512 3.865994 2.145346 40 H 2.151576 3.865440 8.647537 1.082441 3.409973 41 H 3.839279 2.163302 8.902119 3.399889 1.083115 42 H 3.413919 4.632984 7.091067 4.060342 5.146448 43 H 7.573009 8.317817 2.212377 8.918196 9.575195 44 H 5.569313 4.711010 8.037661 6.064300 5.265108 45 H 9.262126 9.535477 2.740316 10.628012 10.875571 46 H 7.297124 6.558664 2.673346 8.561394 7.928407 47 H 11.252925 11.158217 4.654763 12.618533 12.536034 48 H 9.718190 8.765717 4.630847 10.952552 10.099843 21 22 23 24 25 21 C 0.000000 22 C 6.888204 0.000000 23 C 4.793380 8.844424 0.000000 24 C 7.843517 2.537865 9.783524 0.000000 25 C 2.091331 7.716200 5.337655 8.016051 0.000000 26 C 8.969215 3.031489 11.090751 1.400543 9.219329 27 C 7.912514 3.763499 9.721797 1.400290 7.723253 28 C 9.999768 4.411582 12.189335 2.421708 10.038449 29 C 9.060385 4.946477 10.952167 2.422041 8.678612 30 C 10.041774 5.207871 12.127883 2.794155 9.794207 31 C 11.273823 6.619063 13.399586 4.229327 10.874858 32 H 4.832758 4.221058 4.846769 5.693994 5.970486 33 H 3.238880 3.841738 6.110493 4.618081 3.884567 34 H 2.644493 4.519797 5.146233 5.958078 4.136263 35 H 6.343520 4.880738 5.734996 4.918796 6.513625 36 H 6.019831 5.791748 4.337309 6.413448 6.495777 37 H 6.910563 4.656930 5.955563 5.393406 7.551930 38 H 3.704533 5.656329 5.087187 5.589050 3.184298 39 H 4.595420 7.261733 3.369127 7.389933 4.182249 40 H 4.722690 8.516363 2.161401 9.973860 6.027020 41 H 5.583635 9.420750 2.144273 9.812058 5.308457 42 H 1.080324 6.936083 4.875507 8.214236 3.150689 43 H 7.627245 1.079887 9.814692 2.942654 8.520803 44 H 3.135597 8.553202 5.901007 8.606015 1.080414 45 H 9.184814 2.744473 11.344375 2.162216 9.659696 46 H 7.222718 4.025597 8.807572 2.146609 6.914288 47 H 10.899890 5.074691 13.184826 3.404348 11.000986 48 H 9.327788 5.884773 11.093441 3.405004 8.708100 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399914 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803786 6.149487 8.073729 7.527955 8.391102 33 H 5.758135 4.829203 6.832898 6.067857 6.966367 34 H 7.024215 6.363440 8.231553 7.673572 8.518274 35 H 6.212579 4.762627 7.163991 5.943204 7.049102 36 H 7.669870 6.423341 8.738998 7.662046 8.736742 37 H 6.492395 5.654753 7.606871 6.901376 7.786395 38 H 6.948531 5.178357 7.790314 6.254788 7.490011 39 H 8.782975 6.971420 9.664019 8.044311 9.336816 40 H 11.151148 10.207652 12.381905 11.535504 12.558996 41 H 11.193805 9.449386 12.122696 10.524658 11.819544 42 H 9.271600 8.449223 10.384326 9.654694 10.559015 43 H 2.929376 4.299333 4.257792 5.300017 5.282802 44 H 9.813057 8.162668 10.524900 8.998935 10.153788 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083458 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408234 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280787 3.311163 0.000000 34 H 9.882599 2.593375 1.778220 0.000000 35 H 8.298445 3.058451 4.284257 4.731335 0.000000 36 H 10.024456 2.492501 4.744050 4.530420 1.775870 37 H 9.105284 2.474293 4.898211 4.856638 1.774414 38 H 8.657066 4.034873 2.572964 3.479163 3.481820 39 H 10.487227 4.307459 4.508513 4.617109 3.520573 40 H 13.918441 4.511665 6.141412 4.677973 6.461232 41 H 12.964899 5.797720 6.571349 6.157244 5.546222 42 H 11.839294 4.756534 3.631926 2.540548 6.742436 43 H 6.622699 5.156362 4.672050 5.294030 5.938842 44 H 11.139277 6.907519 4.774854 5.187931 7.120450 45 H 4.583610 6.828092 6.012604 7.076995 6.644796 46 H 4.597284 5.590120 4.284300 5.828504 3.961170 47 H 2.675855 8.947505 7.747378 9.089515 8.164030 48 H 2.675816 8.060172 6.518682 8.176647 6.188547 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980324 4.815871 0.000000 39 H 3.153404 4.692121 2.393196 0.000000 40 H 4.969717 6.178760 6.022909 4.948357 0.000000 41 H 4.520699 6.287288 4.733355 2.493877 4.298097 42 H 6.245866 7.042957 4.521947 5.253653 4.319432 43 H 6.830306 5.623525 6.644815 8.319548 9.356150 44 H 7.183527 8.308055 3.708125 4.556782 6.825991 45 H 7.949690 6.655005 7.500369 9.294664 11.201858 46 H 5.632010 5.100472 4.219851 5.944603 9.440908 47 H 9.706864 8.492767 8.836548 10.724839 13.291619 48 H 7.932543 7.349146 6.310262 8.009592 11.864304 41 42 43 44 45 41 H 0.000000 42 H 6.041454 0.000000 43 H 10.463953 7.607165 0.000000 44 H 5.539006 4.166622 9.360789 0.000000 45 H 11.637303 9.365310 2.295159 10.335158 0.000000 46 H 8.426290 7.828683 4.766036 7.323609 4.294960 47 H 13.175697 11.237843 4.714510 11.497704 2.454780 48 H 10.460233 10.015657 6.315949 8.905219 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833782 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8962655126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8541497168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1622 1429. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000003542 -0.000002588 2 9 0.000000399 -0.000002200 -0.000000592 3 9 -0.000000421 0.000002057 0.000000498 4 8 -0.000000069 0.000002227 0.000000668 5 7 0.000000086 -0.000001105 0.000002967 6 7 0.000000287 -0.000000231 -0.000001588 7 7 0.000000508 0.000000586 0.000003902 8 7 0.000000198 -0.000000863 0.000005762 9 7 -0.000000410 0.000001931 -0.000000555 10 6 -0.000000273 0.000000115 0.000000355 11 6 0.000000034 -0.000000175 -0.000001739 12 6 0.000000193 -0.000001440 0.000001299 13 6 -0.000000225 0.000000810 0.000000056 14 6 -0.000000242 0.000001001 -0.000003199 15 6 0.000000163 -0.000001529 -0.000001493 16 6 0.000000036 -0.000000699 0.000000379 17 6 -0.000000341 0.000002470 0.000000682 18 6 -0.000000004 -0.000001746 -0.000002075 19 6 0.000000136 -0.000000165 0.000000066 20 6 -0.000000699 0.000002900 0.000000744 21 6 0.000000444 -0.000001506 0.000004434 22 6 0.000000585 -0.000003062 -0.000002023 23 6 -0.000000116 0.000001591 0.000000190 24 6 0.000000180 -0.000000791 -0.000001537 25 6 -0.000000166 0.000000295 0.000005860 26 6 0.000000319 -0.000001800 -0.000002104 27 6 -0.000000245 0.000000979 -0.000000847 28 6 0.000000031 -0.000001148 -0.000001626 29 6 -0.000000347 0.000001588 -0.000000533 30 6 -0.000000119 0.000000661 -0.000001143 31 6 -0.000000089 0.000001378 -0.000000861 32 1 0.000000250 -0.000001397 -0.000002172 33 1 0.000000285 -0.000001492 0.000001544 34 1 0.000000491 -0.000002633 0.000001139 35 1 -0.000000456 0.000002181 -0.000002675 36 1 -0.000000364 0.000001755 -0.000003053 37 1 -0.000000237 0.000000711 -0.000004445 38 1 -0.000000156 0.000001786 0.000001960 39 1 -0.000000668 0.000003403 0.000000841 40 1 0.000000184 -0.000001190 -0.000000200 41 1 -0.000000739 0.000004274 0.000000977 42 1 0.000000538 -0.000002786 0.000003801 43 1 0.000000724 -0.000004368 -0.000002333 44 1 -0.000000149 0.000001581 0.000006579 45 1 0.000000480 -0.000003129 -0.000002652 46 1 -0.000000296 0.000001641 -0.000000450 47 1 0.000000312 -0.000001872 -0.000002194 48 1 -0.000000516 0.000002947 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000993 RMS 0.000000131 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.32D-11 DEPred=-5.74D-11 R= 2.30D-01 Trust test= 2.30D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09318 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.11689343D-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= 2.72040769D-03 Quartic linear search produced a step of -0.45034. 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 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 -0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 -0.00000 0.00000 -0.00000 2.19209 R16 2.94489 0.00000 -0.00000 0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 0.00000 -0.00000 2.64664 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64545 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 0.00000 0.00000 -0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 0.00000 0.00000 -0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26769 0.00000 -0.00000 -0.00000 -0.00000 2.26768 A6 1.95220 -0.00000 -0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 -0.00000 -0.00000 -0.00000 -0.00000 1.79125 A9 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92106 -0.00000 -0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A16 1.96074 -0.00000 -0.00000 -0.00000 -0.00000 1.96074 A17 1.85602 -0.00000 -0.00000 -0.00000 -0.00000 1.85602 A18 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A19 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 -0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A22 1.89677 0.00000 0.00000 -0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A24 1.90051 0.00000 -0.00000 -0.00000 -0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 -0.00000 -0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 -0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91844 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A33 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A35 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 -0.00000 0.00000 0.00000 2.11331 A38 2.18403 0.00000 -0.00000 -0.00000 -0.00000 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 -0.00000 -0.00000 -0.00000 -0.00000 2.09035 A45 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 0.00000 0.00000 -0.00000 0.00000 2.07391 A47 2.20541 -0.00000 -0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12502 -0.00000 -0.00000 -0.00000 -0.00000 2.12502 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 -0.00000 0.00000 -0.00000 0.00000 2.09691 A54 1.92753 -0.00000 -0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 -0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 -0.00000 0.00000 -0.00000 2.25130 A60 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A62 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A64 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15691 -0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 -0.00000 -0.00000 -0.00000 2.10183 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 -0.00000 0.00000 -0.00000 2.08851 A76 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A77 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 -0.00000 0.00000 0.00000 2.08823 A79 2.09987 -0.00000 0.00000 -0.00000 0.00000 2.09987 A80 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A81 2.09734 -0.00000 0.00000 -0.00000 0.00000 2.09734 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13886 0.00000 0.00000 0.00000 0.00001 3.13887 D3 -0.00528 -0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D4 3.12250 -0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84334 0.00000 0.00000 0.00000 0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35557 -0.00000 -0.00000 0.00000 0.00000 1.35557 D8 3.03747 -0.00000 -0.00001 -0.00000 -0.00001 3.03746 D9 0.00980 -0.00000 -0.00000 -0.00000 -0.00000 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D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 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 0.000015 0.000004 NO Predicted change in Energy=-2.585902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700886 2.596250 2 9 0 -3.549673 -1.000748 1.766270 3 9 0 -6.991791 -0.957072 -1.399290 4 8 0 -0.814823 0.236773 -1.265390 5 7 0 -2.119574 2.019191 0.700775 6 7 0 1.555877 -1.052534 0.249817 7 7 0 -1.849175 2.725833 -0.421468 8 7 0 -3.659162 3.572175 0.623356 9 7 0 8.633502 0.989677 -1.670676 10 6 0 -1.514223 -0.222249 -0.134406 11 6 0 -0.878660 -1.580660 0.289014 12 6 0 -1.367554 0.817607 1.004272 13 6 0 -2.998775 -0.433039 -0.467702 14 6 0 -0.819002 -2.561789 -0.886266 15 6 0 0.489606 -1.408125 0.897898 16 6 0 -3.943030 -0.806593 0.487180 17 6 0 -3.470917 -0.247084 -1.766973 18 6 0 2.659172 -0.984099 1.074750 19 6 0 -5.286094 -0.988990 0.207894 20 6 0 -4.810049 -0.419443 -2.100333 21 6 0 -3.204236 2.529790 1.300479 22 6 0 2.417776 -1.300081 2.383189 23 6 0 -5.695329 -0.787495 -1.100855 24 6 0 3.954252 -0.573955 0.498319 25 6 0 -2.799530 3.644631 -0.422021 26 6 0 5.152422 -0.726654 1.207256 27 6 0 3.990775 -0.017031 -0.785937 28 6 0 6.357906 -0.324123 0.655492 29 6 0 5.190849 0.387002 -1.349294 30 6 0 6.380029 0.235813 -0.627374 31 6 0 7.626265 0.652443 -1.204466 32 1 0 -1.530053 -1.997431 1.061947 33 1 0 -0.313457 1.081785 1.108058 34 1 0 -1.735770 0.429440 1.952770 35 1 0 -0.160516 -2.178910 -1.666708 36 1 0 -1.815208 -2.714692 -1.308032 37 1 0 -0.436364 -3.526945 -0.546326 38 1 0 -1.012984 1.183520 -1.365890 39 1 0 -2.758179 0.034124 -2.532323 40 1 0 -5.982967 -1.275846 0.984915 41 1 0 -5.163927 -0.272654 -3.113428 42 1 0 -3.613661 2.120699 2.212683 43 1 0 3.102707 -1.306884 3.218042 44 1 0 -2.867068 4.390574 -1.200674 45 1 0 5.152885 -1.174213 2.194829 46 1 0 3.064533 0.097250 -1.336296 47 1 0 7.280870 -0.447151 1.210445 48 1 0 5.210543 0.819863 -2.342994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599730 4.266360 6.292705 0.000000 5 N 5.073779 3.507206 6.083331 2.957227 0.000000 6 N 2.560109 5.326252 8.705820 3.094896 4.811216 7 N 5.960530 4.643844 6.400502 2.824448 1.353472 8 N 7.159355 4.714855 5.975918 4.773105 2.188169 9 N 9.347972 12.814216 15.748437 9.486936 11.059490 10 C 3.851017 2.891658 5.669537 1.406764 2.467393 11 C 2.834447 3.106911 6.372567 2.392344 3.829927 12 C 3.663071 2.940867 6.368566 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419629 2.855129 14 C 3.920843 4.114531 6.398566 2.824128 5.019518 15 C 1.745011 4.151602 7.839121 3.014471 4.311980 16 C 5.234333 1.352219 3.588365 3.734407 3.369817 17 C 6.251443 3.613587 3.610516 2.746005 3.612742 18 C 2.534319 6.247258 9.963066 4.362960 5.656503 19 C 6.542721 2.333202 2.343813 4.864703 4.395331 20 C 7.400210 4.108172 2.353828 4.133955 4.586043 21 C 5.943032 3.577846 5.813134 4.189380 1.340465 22 C 1.715535 6.006716 10.147155 5.111139 5.868188 23 C 7.497853 3.587439 1.341132 4.989543 4.889722 24 C 3.981576 7.622253 11.115915 5.148983 6.607326 25 C 7.097806 5.189497 6.301253 4.032844 2.089274 26 C 4.705541 8.724339 12.422926 6.530710 7.789616 27 C 4.968967 8.021210 11.039775 4.836120 6.610059 28 C 6.079533 9.992586 13.521729 7.446638 8.795501 29 C 6.287215 9.382394 12.256662 6.008136 7.765894 30 C 6.759386 10.288713 13.447097 7.223085 8.785652 31 C 8.190408 11.681606 14.707688 8.451536 10.023938 32 H 2.775224 2.359727 6.080346 3.304500 4.075688 33 H 3.334300 3.904265 7.419157 2.568788 2.075252 34 H 3.346358 2.317426 6.386272 3.352882 2.059637 35 H 4.388041 4.965862 6.944834 2.534699 5.202589 36 H 4.787519 3.923940 5.467593 3.116687 5.151465 37 H 3.827488 4.628441 7.092631 3.850436 5.928582 38 H 5.212852 4.584347 6.350542 0.972470 2.488773 39 H 6.458630 4.491694 4.493296 2.328694 3.847236 40 H 6.949120 2.570430 2.608405 5.836232 5.085647 41 H 8.353039 5.191087 2.597650 4.752838 5.391547 42 H 5.823241 3.153857 5.825014 4.845582 2.128019 43 H 2.452409 6.815829 11.105900 6.150697 6.683684 44 H 8.043798 6.191531 6.756487 4.633569 3.130130 45 H 4.439175 8.714831 12.667202 7.041131 8.081998 46 H 4.898317 7.387776 10.111638 3.882511 5.892239 47 H 6.780116 10.858917 14.518250 8.493394 9.731955 48 H 7.108274 9.845916 12.367095 6.148679 8.027050 6 7 8 9 10 6 N 0.000000 7 N 5.130406 0.000000 8 N 6.980265 2.254773 0.000000 9 N 7.612600 10.698658 12.768769 0.000000 10 C 3.203517 2.980903 4.424095 10.334660 0.000000 11 C 2.491470 4.471304 5.864698 10.046304 1.558366 12 C 3.551490 2.430230 3.603360 10.354037 1.549000 13 C 4.652254 3.361872 4.203362 11.780540 1.536038 14 C 3.034565 5.407054 6.926108 10.128081 2.553835 15 C 1.297454 4.929526 6.487760 8.869614 2.547015 16 C 5.509520 4.205699 4.390072 12.886119 2.574282 17 C 5.475843 3.643990 4.509528 12.167819 2.548439 18 C 1.379295 6.027226 7.802867 6.864821 4.411315 19 C 6.842395 5.099845 4.860426 14.184474 3.864204 20 C 6.815352 4.634449 4.967498 13.524026 3.842684 21 C 6.049430 2.199937 1.323639 12.301696 3.533943 22 C 2.314179 6.502381 7.985303 7.766084 4.791725 23 C 7.380688 5.253374 5.111321 14.449859 4.328415 24 C 2.458250 6.739019 8.670069 5.389328 5.516182 25 C 6.440830 1.321879 1.355371 11.803479 4.085033 26 C 3.736043 7.974633 9.821654 4.831790 6.818991 27 C 2.841440 6.462287 8.566798 4.832301 5.547216 28 C 4.873872 8.821465 10.748200 3.509340 7.912315 29 C 4.224031 7.476158 9.610378 3.509752 6.841428 30 C 5.069689 8.600140 10.652746 2.595174 7.922882 31 C 6.470819 9.731187 11.799433 1.160001 9.244384 32 H 3.327965 4.961006 5.978794 10.940196 2.140744 33 H 2.964171 2.720436 4.198895 9.368987 2.164732 34 H 3.991395 3.305040 3.917085 10.998410 2.197745 35 H 2.808523 5.334669 7.110548 9.347444 2.830017 36 H 4.068646 5.512391 6.830455 11.091861 2.771329 37 H 3.274994 6.411618 7.883659 10.194435 3.500354 38 H 3.769548 1.992455 4.082282 9.653246 1.934936 39 H 5.247114 3.539391 4.825751 11.464113 2.713513 40 H 7.577889 5.922801 5.388330 15.027505 4.725740 41 H 7.554827 5.217772 5.568714 13.929969 4.711417 42 H 6.375451 3.227746 2.152861 12.897778 3.925031 43 H 3.356744 7.350508 8.732724 7.730682 5.807873 44 H 7.161968 2.101102 2.150413 12.002087 4.923947 45 H 4.091007 8.431146 10.131628 5.633759 7.126142 46 H 2.472610 5.647201 7.818146 5.649925 4.744641 47 H 5.836509 9.802484 11.669788 3.492126 8.900161 48 H 4.856452 7.560728 9.749159 3.492491 7.154463 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910929 3.075416 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166830 3.088444 1.393901 3.837528 4.492080 17 C 3.567254 3.638338 1.394849 3.628520 4.912768 18 C 3.672808 4.411988 5.890262 4.293295 2.217677 19 C 4.447711 4.387821 2.448947 4.860638 5.831852 20 C 4.744810 4.797878 2.438521 4.689570 6.168729 21 C 4.829820 2.528380 3.456447 6.032857 5.414213 22 C 3.915454 4.551345 6.182100 4.770532 2.436309 23 C 5.075544 5.073219 2.792477 5.193529 6.529442 24 C 4.941083 5.523953 7.021228 5.352804 3.585983 25 C 5.612395 3.475188 4.082791 6.531284 6.171786 26 C 6.160069 6.703435 8.326686 6.588509 4.722495 27 C 5.226074 5.710793 7.009147 5.442408 4.126576 28 C 7.353983 7.817156 9.424484 7.674123 5.972500 29 C 6.587464 6.981214 8.277658 6.710296 5.511265 30 C 7.538429 7.938879 9.403979 7.727849 6.302862 31 C 8.919136 9.262537 10.705726 9.041851 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184321 2.624639 34 H 2.746493 1.088993 2.863168 4.224694 3.072735 35 H 2.167598 4.191681 3.541383 1.090545 2.755716 36 H 2.171107 4.245501 2.704242 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726280 38 H 3.224506 2.424310 2.713553 3.780873 3.754881 39 H 3.755004 3.880101 2.130443 3.634374 4.939089 40 H 5.160537 5.068033 3.424298 5.641055 6.474509 41 H 5.625923 5.705837 3.422496 5.392473 7.024419 42 H 4.988065 2.864140 3.752882 6.272105 5.569386 43 H 4.950297 5.421944 7.181670 5.813771 3.495943 44 H 6.467501 4.458298 4.880762 7.254569 7.021123 45 H 6.338522 6.921048 8.607437 6.861628 4.845918 46 H 4.583206 5.063652 6.148118 4.728092 3.726664 47 H 8.289258 8.742846 10.415732 8.629937 6.866034 48 H 7.054670 7.380756 8.513482 7.064916 6.144474 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630672 6.796806 0.000000 19 C 1.383869 2.783054 7.992417 0.000000 20 C 2.756235 1.390723 8.135677 2.424647 0.000000 21 C 3.512652 4.146252 6.839438 4.231984 4.779344 22 C 6.655691 7.280752 1.367527 8.011136 8.550962 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900715 7.769912 1.475711 9.254221 9.142748 25 C 4.684831 4.171943 7.311832 5.296248 4.834834 26 C 9.124261 9.134441 2.510007 10.489527 10.501683 27 C 8.074001 7.529423 2.484058 9.380443 8.907529 28 C 10.313601 10.123242 3.780473 11.671552 11.503341 29 C 9.392819 8.694983 3.763681 10.681036 10.061430 30 C 10.435247 9.928395 4.269682 11.759943 11.305610 31 C 11.782998 11.147781 5.704832 13.092673 12.514529 32 H 2.751528 3.851422 4.310060 3.981734 4.821663 33 H 4.138268 4.472276 3.620153 5.461276 5.724229 34 H 2.923649 4.159916 4.699418 4.202539 5.157464 35 H 4.563978 3.834157 4.110207 5.585839 4.990181 36 H 3.375093 3.006840 5.356554 4.162107 3.855513 37 H 4.556879 4.632059 4.321608 5.525391 5.585752 38 H 3.997448 2.872095 4.913249 5.045401 4.186478 39 H 3.350832 1.082975 6.587521 3.865994 2.145346 40 H 2.151576 3.865440 8.647529 1.082441 3.409973 41 H 3.839279 2.163303 8.902127 3.399889 1.083115 42 H 3.413925 4.632972 7.091057 4.060343 5.146433 43 H 7.572998 8.317817 2.212377 8.918186 9.575195 44 H 5.569300 4.710966 8.037661 6.064278 5.265057 45 H 9.262120 9.535481 2.740315 10.628006 10.875576 46 H 7.297118 6.558670 2.673345 8.561391 7.928415 47 H 11.252921 11.158224 4.654763 12.618530 12.536041 48 H 9.718186 8.765725 4.630847 10.952551 10.099853 21 22 23 24 25 21 C 0.000000 22 C 6.888192 0.000000 23 C 4.793363 8.844421 0.000000 24 C 7.843509 2.537864 9.783526 0.000000 25 C 2.091330 7.716195 5.337623 8.016050 0.000000 26 C 8.969217 3.031490 11.090752 1.400543 9.219339 27 C 7.912496 3.763496 9.721800 1.400290 7.723240 28 C 9.999769 4.411582 12.189337 2.421708 10.038459 29 C 9.060369 4.946475 10.952171 2.422041 8.678602 30 C 10.041767 5.207870 12.127886 2.794155 9.794208 31 C 11.273816 6.619062 13.399591 4.229327 10.874861 32 H 4.832754 4.221058 4.846770 5.693994 5.970478 33 H 3.238880 3.841729 6.110487 4.618073 3.884569 34 H 2.644493 4.519784 5.146228 5.958069 4.136263 35 H 6.343522 4.880737 5.735014 4.918794 6.513622 36 H 6.019827 5.791752 4.337321 6.413449 6.495760 37 H 6.910559 4.656941 5.955569 5.393417 7.551921 38 H 3.704531 5.656322 5.087190 5.589045 3.184290 39 H 4.595397 7.261740 3.369126 7.389944 4.182206 40 H 4.722689 8.516351 2.161401 9.973853 6.027009 41 H 5.583606 9.420755 2.144272 9.812069 5.308406 42 H 1.080324 6.936068 4.875497 8.214226 3.150689 43 H 7.627230 1.079887 9.814686 2.942653 8.520795 44 H 3.135597 8.553198 5.900968 8.606017 1.080414 45 H 9.184822 2.744476 11.344374 2.162216 9.659713 46 H 7.222692 4.025593 8.807575 2.146609 6.914263 47 H 10.899895 5.074693 13.184828 3.404348 11.001003 48 H 9.327767 5.884770 11.093447 3.405004 8.708083 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407822 1.399915 1.399348 0.000000 31 C 3.719974 3.720235 2.453948 2.454116 1.435173 32 H 6.803784 6.149488 8.073727 7.527957 8.391102 33 H 5.758136 4.829185 6.832896 6.067841 6.966359 34 H 7.024211 6.363425 8.231548 7.673557 8.518265 35 H 6.212570 4.762635 7.163984 5.943212 7.049102 36 H 7.669865 6.423348 8.738995 7.662052 8.736743 37 H 6.492397 5.654774 7.606874 6.901396 7.786407 38 H 6.948530 5.178346 7.790313 6.254779 7.490007 39 H 8.782986 6.971431 9.664031 8.044322 9.336828 40 H 11.151141 10.207647 12.381899 11.535500 12.558991 41 H 11.193815 9.449398 12.122707 10.524671 11.819557 42 H 9.271598 8.449204 10.384322 9.654677 10.559004 43 H 2.929379 4.299329 4.257793 5.300013 5.282800 44 H 9.813071 8.162658 10.524916 8.998928 10.153793 45 H 1.084255 3.402137 2.131733 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280778 3.311164 0.000000 34 H 9.882590 2.593374 1.778220 0.000000 35 H 8.298445 3.058451 4.284256 4.731335 0.000000 36 H 10.024457 2.492504 4.744048 4.530420 1.775871 37 H 9.105297 2.474290 4.898213 4.856636 1.774414 38 H 8.657062 4.034873 2.572957 3.479161 3.481828 39 H 10.487240 4.307468 4.508507 4.617104 3.520605 40 H 13.918437 4.511658 6.141411 4.677972 6.461235 41 H 12.964913 5.797728 6.571340 6.157236 5.546254 42 H 11.839283 4.756534 3.631926 2.540549 6.742442 43 H 6.622697 5.156362 4.672039 5.294015 5.938841 44 H 11.139285 6.907509 4.774857 5.187931 7.120444 45 H 4.583610 6.828087 6.012611 7.076996 6.644781 46 H 4.597284 5.590123 4.284273 5.828483 3.961189 47 H 2.675855 8.947502 7.747382 9.089514 8.164020 48 H 2.675816 8.060174 6.518661 8.176630 6.188560 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815875 0.000000 39 H 3.153423 4.692144 2.393194 0.000000 40 H 4.969718 6.178750 6.022914 4.948357 0.000000 41 H 4.520722 6.287310 4.733356 2.493877 4.298097 42 H 6.245869 7.042956 4.521947 5.253639 4.319438 43 H 6.830311 5.623537 6.644806 8.319554 9.356136 44 H 7.183505 8.308044 3.708116 4.556731 6.825976 45 H 7.949681 6.654997 7.500371 9.294674 11.201849 46 H 5.632023 5.100502 4.219834 5.944613 9.440903 47 H 9.706858 8.492766 8.836549 10.724851 13.291612 48 H 7.932553 7.349171 6.310251 8.009604 11.864301 41 42 43 44 45 41 H 0.000000 42 H 6.041434 0.000000 43 H 10.463956 7.607146 0.000000 44 H 5.538943 4.166622 9.360784 0.000000 45 H 11.637311 9.365313 2.295168 10.335179 0.000000 46 H 8.426303 7.828657 4.766030 7.323585 4.294959 47 H 13.175708 11.237844 4.714513 11.497726 2.454781 48 H 10.460248 10.015635 6.315944 8.905204 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833795 0.0627140 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8975512570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8554354090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3448 3027. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003495 -0.000002307 2 9 0.000000370 -0.000002264 -0.000000327 3 9 -0.000000374 0.000002002 0.000000459 4 8 -0.000000315 0.000001598 0.000000587 5 7 0.000000095 -0.000000942 0.000003463 6 7 0.000000006 -0.000000405 -0.000001657 7 7 -0.000000017 0.000000548 0.000004208 8 7 0.000000333 -0.000000759 0.000005682 9 7 -0.000000458 0.000001901 -0.000000538 10 6 -0.000000036 0.000000217 0.000000203 11 6 -0.000000023 -0.000000397 -0.000001839 12 6 0.000000307 -0.000001328 0.000001543 13 6 -0.000000120 0.000000686 0.000000245 14 6 -0.000000276 0.000001194 -0.000003090 15 6 0.000000190 -0.000001164 -0.000001879 16 6 0.000000146 -0.000000506 -0.000000157 17 6 -0.000000348 0.000002345 0.000000649 18 6 0.000000191 -0.000001456 -0.000001775 19 6 -0.000000003 -0.000000153 0.000000019 20 6 -0.000000484 0.000002876 0.000000654 21 6 0.000000465 -0.000001725 0.000004130 22 6 0.000000566 -0.000003398 -0.000002167 23 6 -0.000000243 0.000001587 0.000000488 24 6 0.000000133 -0.000000818 -0.000001580 25 6 -0.000000081 0.000000787 0.000005642 26 6 0.000000256 -0.000001729 -0.000002028 27 6 -0.000000189 0.000000830 -0.000000843 28 6 0.000000121 -0.000001110 -0.000001705 29 6 -0.000000363 0.000001586 -0.000000633 30 6 -0.000000240 0.000000576 -0.000000996 31 6 0.000000049 0.000001457 -0.000000934 32 1 0.000000203 -0.000001414 -0.000002177 33 1 0.000000316 -0.000001505 0.000001647 34 1 0.000000479 -0.000002535 0.000001088 35 1 -0.000000449 0.000002197 -0.000002752 36 1 -0.000000368 0.000001746 -0.000003058 37 1 -0.000000199 0.000000703 -0.000004476 38 1 -0.000000295 0.000001767 0.000001919 39 1 -0.000000559 0.000003418 0.000000806 40 1 0.000000206 -0.000001157 -0.000000179 41 1 -0.000000724 0.000004226 0.000000946 42 1 0.000000572 -0.000002884 0.000003738 43 1 0.000000723 -0.000004429 -0.000002364 44 1 -0.000000127 0.000001651 0.000006638 45 1 0.000000477 -0.000003050 -0.000002618 46 1 -0.000000294 0.000001622 -0.000000483 47 1 0.000000291 -0.000001800 -0.000002155 48 1 -0.000000497 0.000002901 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001823 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 0.000000070 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.23D-11 DEPred=-2.59D-11 R= 4.75D-01 Trust test= 4.75D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.10172074D-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= 2.72040759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 0.00000 0.00000 3.29759 R2 3.24189 -0.00000 0.00000 -0.00000 -0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65840 -0.00000 0.00000 -0.00000 -0.00000 2.65840 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 -0.00000 -0.00000 2.45183 R11 2.60649 -0.00000 0.00000 0.00000 0.00000 2.60649 R12 2.49799 0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50131 R14 2.56128 -0.00000 0.00000 0.00000 0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 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2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 0.00000 0.00000 0.00000 0.00000 2.64664 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64546 0.00000 0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71208 0.00000 0.00000 0.00000 0.00000 2.71208 A1 1.56202 0.00000 0.00000 -0.00000 -0.00000 1.56202 A2 1.87490 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.713542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763383 -1.700897 2.596246 2 9 0 -3.549690 -1.000724 1.766270 3 9 0 -6.991782 -0.957095 -1.399319 4 8 0 -0.814824 0.236790 -1.265380 5 7 0 -2.119582 2.019195 0.700796 6 7 0 1.555876 -1.052526 0.249817 7 7 0 -1.849179 2.725850 -0.421438 8 7 0 -3.659167 3.572183 0.623391 9 7 0 8.633503 0.989660 -1.670692 10 6 0 -1.514226 -0.222239 -0.134400 11 6 0 -0.878661 -1.580651 0.289013 12 6 0 -1.367561 0.817611 1.004285 13 6 0 -2.998776 -0.433033 -0.467702 14 6 0 -0.819001 -2.561773 -0.886273 15 6 0 0.489605 -1.408119 0.897896 16 6 0 -3.943037 -0.806582 0.487175 17 6 0 -3.470908 -0.247095 -1.766980 18 6 0 2.659173 -0.984101 1.074747 19 6 0 -5.286099 -0.988987 0.207880 20 6 0 -4.810036 -0.419464 -2.100349 21 6 0 -3.204245 2.529788 1.300502 22 6 0 2.417779 -1.300096 2.383184 23 6 0 -5.695323 -0.787509 -1.100874 24 6 0 3.954253 -0.573958 0.498315 25 6 0 -2.799531 3.644651 -0.421982 26 6 0 5.152419 -0.726611 1.207270 27 6 0 3.990782 -0.017082 -0.785961 28 6 0 6.357902 -0.324084 0.655503 29 6 0 5.190856 0.386947 -1.349321 30 6 0 6.380031 0.235803 -0.627383 31 6 0 7.626267 0.652430 -1.204479 32 1 0 -1.530054 -1.997428 1.061943 33 1 0 -0.313464 1.081790 1.108074 34 1 0 -1.735776 0.429437 1.952780 35 1 0 -0.160522 -2.178885 -1.666716 36 1 0 -1.815208 -2.714682 -1.308035 37 1 0 -0.436354 -3.526928 -0.546341 38 1 0 -1.012991 1.183536 -1.365878 39 1 0 -2.758164 0.034108 -2.532327 40 1 0 -5.982976 -1.275837 0.984898 41 1 0 -5.163905 -0.272688 -3.113450 42 1 0 -3.613674 2.120686 2.212699 43 1 0 3.102712 -1.306912 3.218035 44 1 0 -2.867066 4.390604 -1.200627 45 1 0 5.152879 -1.174129 2.194862 46 1 0 3.064544 0.097165 -1.336334 47 1 0 7.280862 -0.447076 1.210471 48 1 0 5.210553 0.819771 -2.343038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447663 0.000000 3 F 8.755591 4.676628 0.000000 4 O 4.599731 4.266361 6.292703 0.000000 5 N 5.073786 3.507186 6.083348 2.957230 0.000000 6 N 2.560109 5.326267 8.705815 3.094896 4.811221 7 N 5.960536 4.643830 6.400523 2.824455 1.353472 8 N 7.159363 4.714831 5.975955 4.773111 2.188169 9 N 9.347975 12.814232 15.748429 9.486937 11.059509 10 C 3.851021 2.891661 5.669537 1.406764 2.467394 11 C 2.834448 3.106928 6.372561 2.392343 3.829928 12 C 3.663078 2.940859 6.368576 2.407125 1.449637 13 C 5.014888 2.369897 4.133600 2.419627 2.855134 14 C 3.920840 4.114550 6.398549 2.824128 5.019519 15 C 1.745012 4.151620 7.839118 3.014469 4.311982 16 C 5.234345 1.352219 3.588365 3.734406 3.369813 17 C 6.251440 3.613587 3.610516 2.746002 3.612765 18 C 2.534319 6.247277 9.963065 4.362961 5.656512 19 C 6.542732 2.333202 2.343813 4.864701 4.395333 20 C 7.400208 4.108172 2.353828 4.133952 4.586067 21 C 5.943040 3.577819 5.813160 4.189382 1.340465 22 C 1.715535 6.006738 10.147158 5.111141 5.868200 23 C 7.497858 3.587439 1.341132 4.989541 4.889737 24 C 3.981577 7.622271 11.115912 5.148984 6.607339 25 C 7.097813 5.189479 6.301287 4.032852 2.089274 26 C 4.705541 8.724352 12.422924 6.530707 7.789607 27 C 4.968969 8.021232 11.039771 4.836129 6.610100 28 C 6.079534 9.992599 13.521725 7.446635 8.795496 29 C 6.287217 9.382414 12.256656 6.008143 7.765933 30 C 6.759387 10.288729 13.447092 7.223087 8.785669 31 C 8.190410 11.681622 14.707681 8.451537 10.023956 32 H 2.775225 2.359752 6.080343 3.304500 4.075689 33 H 3.334307 3.904260 7.419165 2.568788 2.075251 34 H 3.346366 2.317419 6.386285 3.352882 2.059637 35 H 4.388043 4.965875 6.944809 2.534693 5.202587 36 H 4.787515 3.923956 5.467574 3.116693 5.151470 37 H 3.827481 4.628470 7.092619 3.850433 5.928583 38 H 5.212857 4.584341 6.350541 0.972470 2.488777 39 H 6.458622 4.491695 4.493296 2.328691 3.847264 40 H 6.949135 2.570429 2.608405 5.836230 5.085643 41 H 8.353033 5.191087 2.597651 4.752835 5.391577 42 H 5.823250 3.153822 5.825035 4.845582 2.128018 43 H 2.452408 6.815851 11.105905 6.150700 6.683699 44 H 8.043804 6.191515 6.756526 4.633579 3.130130 45 H 4.439174 8.714842 12.667203 7.041125 8.081971 46 H 4.898321 7.387801 10.111633 3.882528 5.892305 47 H 6.780115 10.858927 14.518247 8.493388 9.731938 48 H 7.108277 9.845937 12.367087 6.148690 8.027106 6 7 8 9 10 6 N 0.000000 7 N 5.130410 0.000000 8 N 6.980270 2.254773 0.000000 9 N 7.612600 10.698674 12.768789 0.000000 10 C 3.203518 2.980907 4.424099 10.334665 0.000000 11 C 2.491470 4.471308 5.864701 10.046303 1.558366 12 C 3.551495 2.430230 3.603361 10.354051 1.549000 13 C 4.652253 3.361882 4.203374 11.780541 1.536038 14 C 3.034563 5.407060 6.926113 10.128071 2.553835 15 C 1.297454 4.929529 6.487763 8.869614 2.547015 16 C 5.509526 4.205697 4.390070 12.886125 2.574283 17 C 5.475833 3.644021 4.509567 12.167810 2.548438 18 C 1.379296 6.027234 7.802875 6.864822 4.411319 19 C 6.842399 5.099850 4.860435 14.184477 3.864205 20 C 6.815342 4.634481 4.967545 13.524015 3.842684 21 C 6.049435 2.199936 1.323639 12.301718 3.533944 22 C 2.314178 6.502390 7.985314 7.766088 4.791729 23 C 7.380684 5.253393 5.111353 14.449854 4.328415 24 C 2.458250 6.739029 8.670081 5.389329 5.516186 25 C 6.440835 1.321879 1.355371 11.803496 4.085039 26 C 3.736048 7.974620 9.821639 4.831791 6.818990 27 C 2.841434 6.462329 8.566844 4.832301 5.547227 28 C 4.873875 8.821456 10.748191 3.509340 7.912315 29 C 4.224027 7.476198 9.610423 3.509752 6.841437 30 C 5.069688 8.600154 10.652763 2.595174 7.922886 31 C 6.470818 9.731203 11.799453 1.160001 9.244389 32 H 3.327966 4.961010 5.978797 10.940196 2.140744 33 H 2.964176 2.720434 4.198893 9.369004 2.164732 34 H 3.991400 3.305039 3.917086 10.998425 2.197746 35 H 2.808525 5.334670 7.110548 9.347437 2.830013 36 H 4.068645 5.512404 6.830466 11.091854 2.771333 37 H 3.274983 6.411623 7.883665 10.194412 3.500354 38 H 3.769551 1.992464 4.082288 9.653255 1.934935 39 H 5.247098 3.539432 4.825798 11.464099 2.713512 40 H 7.577896 5.922799 5.388327 15.027511 4.725741 41 H 7.554812 5.217812 5.568775 13.929952 4.711416 42 H 6.375455 3.227746 2.152861 12.897802 3.925029 43 H 3.356744 7.350521 8.732740 7.730689 5.807879 44 H 7.161973 2.101103 2.150413 12.002102 4.923954 45 H 4.091016 8.431114 10.131592 5.633758 7.126138 46 H 2.472598 5.647273 7.818219 5.649925 4.744660 47 H 5.836513 9.802461 11.669762 3.492127 8.900158 48 H 4.856445 7.560787 9.749226 3.492491 7.154476 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526763 2.528185 0.000000 14 C 1.532141 3.910929 3.075411 0.000000 15 C 1.507534 2.900734 3.870976 2.495321 0.000000 16 C 3.166836 3.088443 1.393900 3.837533 4.492088 17 C 3.567243 3.638348 1.394849 3.628497 4.912759 18 C 3.672809 4.411997 5.890264 4.293291 2.217678 19 C 4.447714 4.387824 2.448947 4.860637 5.831856 20 C 4.744799 4.797889 2.438521 4.689545 6.168720 21 C 4.829820 2.528380 3.456454 6.032858 5.414216 22 C 3.915454 4.551356 6.182104 4.770527 2.436309 23 C 5.075539 5.073227 2.792477 5.193514 6.529440 24 C 4.941083 5.523964 7.021229 5.352798 3.585983 25 C 5.612400 3.475188 4.082805 6.531291 6.171789 26 C 6.160073 6.703429 8.326686 6.588520 4.722499 27 C 5.226068 5.710825 7.009152 5.442383 4.126572 28 C 7.353987 7.817154 9.424483 7.674129 5.972503 29 C 6.587459 6.981243 8.277662 6.710272 5.511262 30 C 7.538428 7.938893 9.403981 7.727840 6.302862 31 C 8.919135 9.262551 10.705727 9.041842 7.719960 32 H 1.093361 2.820315 2.635202 2.149332 2.110265 33 H 2.842341 1.091642 3.462464 4.184321 2.624641 34 H 2.746492 1.088993 2.863172 4.224693 3.072737 35 H 2.167598 4.191679 3.541372 1.090545 2.755718 36 H 2.171107 4.245504 2.704240 1.092562 3.447521 37 H 2.163665 4.706018 4.018006 1.092473 2.726274 38 H 3.224505 2.424313 2.713550 3.780872 3.754882 39 H 3.754988 3.880113 2.130443 3.634343 4.939074 40 H 5.160543 5.068033 3.424298 5.641059 6.474517 41 H 5.625908 5.705850 3.422496 5.392441 7.024406 42 H 4.988062 2.864140 3.752883 6.272101 5.569387 43 H 4.950296 5.421957 7.181676 5.813764 3.495943 44 H 6.467508 4.458299 4.880778 7.254580 7.021127 45 H 6.338532 6.921028 8.607435 6.861654 4.845925 46 H 4.583196 5.063703 6.148128 4.728047 3.726657 47 H 8.289264 8.742835 10.415729 8.629951 6.866038 48 H 7.054661 7.380796 8.513488 7.064880 6.144469 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630681 6.796800 0.000000 19 C 1.383869 2.783054 7.992423 0.000000 20 C 2.756235 1.390723 8.135671 2.424647 0.000000 21 C 3.512646 4.146279 6.839448 4.231987 4.779377 22 C 6.655703 7.280749 1.367527 8.011146 8.550958 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900723 7.769905 1.475711 9.254227 9.142740 25 C 4.684831 4.171984 7.311840 5.296257 4.834881 26 C 9.124267 9.134433 2.510007 10.489532 10.501676 27 C 8.074012 7.529417 2.484058 9.380449 8.907520 28 C 10.313607 10.123234 3.780474 11.671556 11.503333 29 C 9.392828 8.694976 3.763681 10.681042 10.061420 30 C 10.435254 9.928387 4.269683 11.759947 11.305600 31 C 11.783004 11.147773 5.704833 13.092677 12.514518 32 H 2.751538 3.851413 4.310061 3.981740 4.821654 33 H 4.138268 4.472284 3.620164 5.461279 5.724238 34 H 2.923651 4.159926 4.699427 4.202546 5.157476 35 H 4.563976 3.834126 4.110209 5.585830 4.990148 36 H 3.375097 3.006819 5.356552 4.162103 3.855488 37 H 4.556892 4.632039 4.321596 5.525397 5.585729 38 H 3.997442 2.872098 4.913256 5.045396 4.186479 39 H 3.350832 1.082975 6.587509 3.865994 2.145346 40 H 2.151576 3.865440 8.647539 1.082441 3.409973 41 H 3.839279 2.163302 8.902116 3.399889 1.083115 42 H 3.413915 4.632992 7.091068 4.060342 5.146458 43 H 7.573011 8.317816 2.212378 8.918198 9.575195 44 H 5.569302 4.711012 8.037667 6.064289 5.265110 45 H 9.262125 9.535475 2.740316 10.628012 10.875570 46 H 7.297132 6.558666 2.673346 8.561399 7.928406 47 H 11.252924 11.158215 4.654763 12.618532 12.536032 48 H 9.718196 8.765718 4.630847 10.952556 10.099842 21 22 23 24 25 21 C 0.000000 22 C 6.888205 0.000000 23 C 4.793385 8.844424 0.000000 24 C 7.843522 2.537865 9.783524 0.000000 25 C 2.091331 7.716204 5.337653 8.016060 0.000000 26 C 8.969206 3.031487 11.090751 1.400543 9.219323 27 C 7.912540 3.763502 9.721798 1.400290 7.723284 28 C 9.999763 4.411581 12.189334 2.421708 10.038447 29 C 9.060411 4.946480 10.952167 2.422041 8.678645 30 C 10.041786 5.207873 12.127883 2.794156 9.794223 31 C 11.273836 6.619066 13.399587 4.229328 10.874877 32 H 4.832754 4.221058 4.846767 5.693994 5.970483 33 H 3.238880 3.841741 6.110494 4.618086 3.884567 34 H 2.644493 4.519795 5.146238 5.958079 4.136263 35 H 6.343519 4.880738 5.734991 4.918794 6.513624 36 H 6.019831 5.791747 4.337304 6.413446 6.495776 37 H 6.910561 4.656927 5.955559 5.393401 7.551928 38 H 3.704534 5.656330 5.087188 5.589053 3.184298 39 H 4.595430 7.261731 3.369127 7.389931 4.182258 40 H 4.722683 8.516365 2.161401 9.973862 6.027009 41 H 5.583647 9.420748 2.144273 9.812055 5.308466 42 H 1.080324 6.936082 4.875513 8.214240 3.150689 43 H 7.627247 1.079887 9.814692 2.942656 8.520808 44 H 3.135597 8.553206 5.901003 8.606025 1.080414 45 H 9.184792 2.744468 11.344375 2.162216 9.659676 46 H 7.222761 4.025601 8.807574 2.146609 6.914338 47 H 10.899876 5.074690 13.184825 3.404349 11.000976 48 H 9.327828 5.884777 11.093442 3.405005 8.708149 26 27 28 29 30 26 C 0.000000 27 C 2.413670 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803789 6.149484 8.073730 7.527953 8.391102 33 H 5.758127 4.829226 6.832893 6.067877 6.966375 34 H 7.024206 6.363454 8.231546 7.673585 8.518278 35 H 6.212587 4.762610 7.163997 5.943188 7.049097 36 H 7.669877 6.423327 8.739003 7.662033 8.736738 37 H 6.492404 5.654730 7.606876 6.901354 7.786387 38 H 6.948527 5.178371 7.790312 6.254801 7.490016 39 H 8.782972 6.971419 9.664017 8.044310 9.336814 40 H 11.151149 10.207657 12.381906 11.535508 12.558999 41 H 11.193803 9.449383 12.122694 10.524655 11.819542 42 H 9.271590 8.449246 10.384319 9.654718 10.559024 43 H 2.929373 4.299339 4.257791 5.300023 5.282805 44 H 9.813052 8.162702 10.524901 8.998971 10.153806 45 H 1.084255 3.402136 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871831 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872901 2.147709 3.408235 1.084065 2.156888 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280795 3.311164 0.000000 34 H 9.882604 2.593373 1.778220 0.000000 35 H 8.298439 3.058451 4.284257 4.731334 0.000000 36 H 10.024451 2.492501 4.744051 4.530420 1.775870 37 H 9.105275 2.474293 4.898211 4.856637 1.774414 38 H 8.657072 4.034873 2.572961 3.479163 3.481821 39 H 10.487226 4.307455 4.508516 4.617114 3.520563 40 H 13.918444 4.511668 6.141412 4.677976 6.461232 41 H 12.964896 5.797716 6.571351 6.157250 5.546212 42 H 11.839305 4.756530 3.631926 2.540548 6.742435 43 H 6.622703 5.156362 4.672054 5.294029 5.938841 44 H 11.139299 6.907516 4.774854 5.187931 7.120449 45 H 4.583610 6.828098 6.012585 7.076977 6.644814 46 H 4.597284 5.590115 4.284338 5.828529 3.961137 47 H 2.675855 8.947508 7.747367 9.089503 8.164042 48 H 2.675816 8.060167 6.518711 8.176668 6.188522 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980327 4.815872 0.000000 39 H 3.153396 4.692113 2.393202 0.000000 40 H 4.969719 6.178763 6.022908 4.948357 0.000000 41 H 4.520690 6.287278 4.733359 2.493876 4.298097 42 H 6.245866 7.042955 4.521948 5.253663 4.319428 43 H 6.830305 5.623521 6.644817 8.319547 9.356152 44 H 7.183525 8.308054 3.708124 4.556790 6.825977 45 H 7.949706 6.655027 7.500360 9.294663 11.201858 46 H 5.631986 5.100434 4.219877 5.944603 9.440915 47 H 9.706874 8.492779 8.836541 10.724837 13.291619 48 H 7.932523 7.349114 6.310282 8.009591 11.864309 41 42 43 44 45 41 H 0.000000 42 H 6.041467 0.000000 43 H 10.463951 7.607165 0.000000 44 H 5.539012 4.166622 9.360796 0.000000 45 H 11.637302 9.365286 2.295147 10.335139 0.000000 46 H 8.426287 7.828721 4.766044 7.323661 4.294960 47 H 13.175695 11.237828 4.714506 11.497694 2.454779 48 H 10.460229 10.015693 6.315957 8.905272 4.956964 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833782 0.0627139 0.0596584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8961245060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8540087081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-20989.chk" B after Tr= -0.000001 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2764 2516. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3039 1920. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000003452 -0.000002565 2 9 0.000000373 -0.000002240 -0.000000549 3 9 -0.000000387 0.000002053 0.000000503 4 8 -0.000000202 0.000001939 0.000000580 5 7 0.000000174 -0.000000917 0.000003133 6 7 0.000000284 -0.000000369 -0.000001519 7 7 0.000000310 0.000000565 0.000003865 8 7 0.000000193 -0.000000872 0.000005687 9 7 -0.000000400 0.000001943 -0.000000566 10 6 -0.000000112 0.000000041 0.000000385 11 6 0.000000060 -0.000000222 -0.000001734 12 6 0.000000212 -0.000001390 0.000001359 13 6 -0.000000159 0.000000764 -0.000000061 14 6 -0.000000253 0.000000997 -0.000003219 15 6 0.000000160 -0.000001499 -0.000001559 16 6 0.000000057 -0.000000708 0.000000427 17 6 -0.000000395 0.000002497 0.000000648 18 6 0.000000013 -0.000001598 -0.000002035 19 6 0.000000089 -0.000000164 0.000000054 20 6 -0.000000626 0.000002891 0.000000751 21 6 0.000000399 -0.000001534 0.000004341 22 6 0.000000622 -0.000003158 -0.000002069 23 6 -0.000000150 0.000001621 0.000000201 24 6 0.000000191 -0.000000814 -0.000001530 25 6 -0.000000087 0.000000365 0.000005955 26 6 0.000000324 -0.000001780 -0.000002145 27 6 -0.000000201 0.000000996 -0.000000888 28 6 0.000000012 -0.000001146 -0.000001689 29 6 -0.000000283 0.000001565 -0.000000471 30 6 -0.000000119 0.000000692 -0.000001180 31 6 -0.000000210 0.000001325 -0.000000794 32 1 0.000000251 -0.000001391 -0.000002168 33 1 0.000000291 -0.000001508 0.000001574 34 1 0.000000476 -0.000002602 0.000001116 35 1 -0.000000450 0.000002186 -0.000002674 36 1 -0.000000383 0.000001755 -0.000003062 37 1 -0.000000241 0.000000710 -0.000004455 38 1 -0.000000228 0.000001877 0.000001934 39 1 -0.000000586 0.000003427 0.000000841 40 1 0.000000194 -0.000001199 -0.000000188 41 1 -0.000000745 0.000004280 0.000000986 42 1 0.000000539 -0.000002776 0.000003828 43 1 0.000000741 -0.000004356 -0.000002332 44 1 -0.000000146 0.000001599 0.000006586 45 1 0.000000484 -0.000003139 -0.000002638 46 1 -0.000000293 0.000001657 -0.000000443 47 1 0.000000311 -0.000001872 -0.000002198 48 1 -0.000000512 0.000002961 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000001829 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 0.000000094 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 2.73D-12 DEPred=-3.71D-11 R=-7.35D-02 Trust test=-7.35D-02 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09318 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.31966680D-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= 2.72040768D-03 Quartic linear search produced a step of -0.55496. Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00000 -0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 -0.00000 -0.00000 -0.00000 -0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 -0.00000 -0.00000 -0.00000 -0.00000 2.73942 R9 2.53311 0.00000 0.00000 0.00000 0.00000 2.53311 R10 2.45183 0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 -0.00000 -0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 -0.00000 -0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 -0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19209 R16 2.94489 0.00000 0.00000 0.00000 0.00000 2.94489 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 -0.00000 0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64546 0.00000 -0.00000 0.00000 0.00000 2.64546 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 -0.00000 0.00000 0.00000 2.64439 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 -0.00000 0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 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3.13896 D101 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D102 0.02398 0.00000 0.00000 -0.00000 0.00000 0.02398 D103 0.00930 -0.00000 0.00000 0.00000 0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11923 D105 3.13285 -0.00000 -0.00000 0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D107 -0.00716 -0.00000 -0.00000 0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 -0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 -0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 -0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 -0.00000 0.00000 -0.00000 -0.00492 D121 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D124 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.600361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700885 2.596248 2 9 0 -3.549679 -1.000743 1.766268 3 9 0 -6.991788 -0.957078 -1.399300 4 8 0 -0.814823 0.236781 -1.265386 5 7 0 -2.119578 2.019191 0.700785 6 7 0 1.555878 -1.052532 0.249816 7 7 0 -1.849179 2.725838 -0.421454 8 7 0 -3.659167 3.572174 0.623373 9 7 0 8.633505 0.989665 -1.670683 10 6 0 -1.514224 -0.222245 -0.134405 11 6 0 -0.878659 -1.580657 0.289011 12 6 0 -1.367557 0.817607 1.004277 13 6 0 -2.998775 -0.433036 -0.467702 14 6 0 -0.819000 -2.561782 -0.886272 15 6 0 0.489606 -1.408123 0.897896 16 6 0 -3.943032 -0.806591 0.487177 17 6 0 -3.470915 -0.247084 -1.766975 18 6 0 2.659172 -0.984098 1.074748 19 6 0 -5.286096 -0.988990 0.207888 20 6 0 -4.810045 -0.419446 -2.100339 21 6 0 -3.204240 2.529786 1.300491 22 6 0 2.417776 -1.300081 2.383188 23 6 0 -5.695327 -0.787498 -1.100862 24 6 0 3.954253 -0.573956 0.498317 25 6 0 -2.799534 3.644637 -0.422003 26 6 0 5.152420 -0.726630 1.207265 27 6 0 3.990780 -0.017058 -0.785950 28 6 0 6.357904 -0.324102 0.655500 29 6 0 5.190855 0.386971 -1.349308 30 6 0 6.380032 0.235806 -0.627378 31 6 0 7.626268 0.652434 -1.204471 32 1 0 -1.530053 -1.997432 1.061943 33 1 0 -0.313460 1.081786 1.108064 34 1 0 -1.735772 0.429436 1.952774 35 1 0 -0.160515 -2.178900 -1.666712 36 1 0 -1.815206 -2.714685 -1.308038 37 1 0 -0.436362 -3.526939 -0.546335 38 1 0 -1.012987 1.183527 -1.365884 39 1 0 -2.758174 0.034124 -2.532323 40 1 0 -5.982970 -1.275846 0.984907 41 1 0 -5.163920 -0.272659 -3.113435 42 1 0 -3.613666 2.120691 2.212692 43 1 0 3.102707 -1.306886 3.218040 44 1 0 -2.867072 4.390584 -1.200652 45 1 0 5.152881 -1.174167 2.194848 46 1 0 3.064540 0.097204 -1.336318 47 1 0 7.280865 -0.447110 1.210461 48 1 0 5.210551 0.819811 -2.343018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599728 4.266360 6.292705 0.000000 5 N 5.073776 3.507199 6.083335 2.957228 0.000000 6 N 2.560109 5.326257 8.705819 3.094897 4.811220 7 N 5.960527 4.643839 6.400506 2.824450 1.353472 8 N 7.159352 4.714846 5.975926 4.773107 2.188169 9 N 9.347974 12.814223 15.748436 9.486938 11.059501 10 C 3.851016 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106917 6.372565 2.392344 3.829927 12 C 3.663068 2.940865 6.368569 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855130 14 C 3.920844 4.114537 6.398561 2.824129 5.019519 15 C 1.745011 4.151608 7.839121 3.014471 4.311981 16 C 5.234335 1.352219 3.588365 3.734407 3.369816 17 C 6.251440 3.613587 3.610516 2.746004 3.612749 18 C 2.534319 6.247264 9.963066 4.362960 5.656505 19 C 6.542723 2.333202 2.343813 4.864702 4.395331 20 C 7.400209 4.108172 2.353828 4.133954 4.586050 21 C 5.943028 3.577836 5.813141 4.189381 1.340465 22 C 1.715535 6.006721 10.147155 5.111138 5.868188 23 C 7.497853 3.587439 1.341132 4.989543 4.889726 24 C 3.981577 7.622259 11.115914 5.148984 6.607331 25 C 7.097803 5.189490 6.301261 4.032847 2.089274 26 C 4.705541 8.724342 12.422926 6.530709 7.789610 27 C 4.968968 8.021220 11.039775 4.836126 6.610081 28 C 6.079533 9.992589 13.521728 7.446637 8.795497 29 C 6.287216 9.382403 12.256662 6.008142 7.765916 30 C 6.759386 10.288719 13.447096 7.223087 8.785661 31 C 8.190409 11.681612 14.707687 8.451538 10.023948 32 H 2.775224 2.359735 6.080346 3.304500 4.075688 33 H 3.334297 3.904264 7.419159 2.568787 2.075251 34 H 3.346355 2.317424 6.386277 3.352882 2.059637 35 H 4.388042 4.965867 6.944830 2.534699 5.202590 36 H 4.787520 3.923946 5.467588 3.116687 5.151466 37 H 3.827490 4.628449 7.092626 3.850436 5.928582 38 H 5.212850 4.584345 6.350541 0.972470 2.488775 39 H 6.458626 4.491694 4.493296 2.328693 3.847244 40 H 6.949124 2.570430 2.608405 5.836232 5.085645 41 H 8.353036 5.191087 2.597650 4.752837 5.391556 42 H 5.823238 3.153845 5.825020 4.845582 2.128019 43 H 2.452408 6.815834 11.105901 6.150696 6.683683 44 H 8.043795 6.191524 6.756495 4.633572 3.130130 45 H 4.439174 8.714832 12.667202 7.041128 8.081981 46 H 4.898319 7.387788 10.111638 3.882521 5.892275 47 H 6.780115 10.858919 14.518249 8.493392 9.731945 48 H 7.108276 9.845927 12.367094 6.148687 8.027082 6 7 8 9 10 6 N 0.000000 7 N 5.130410 0.000000 8 N 6.980268 2.254773 0.000000 9 N 7.612600 10.698669 12.768783 0.000000 10 C 3.203518 2.980904 4.424096 10.334664 0.000000 11 C 2.491470 4.471305 5.864698 10.046304 1.558367 12 C 3.551493 2.430230 3.603360 10.354045 1.549000 13 C 4.652254 3.361874 4.203365 11.780542 1.536038 14 C 3.034564 5.407056 6.926110 10.128076 2.553836 15 C 1.297454 4.929527 6.487761 8.869615 2.547015 16 C 5.509522 4.205697 4.390070 12.886123 2.574283 17 C 5.475841 3.643998 4.509539 12.167817 2.548439 18 C 1.379295 6.027229 7.802869 6.864822 4.411316 19 C 6.842397 5.099845 4.860426 14.184476 3.864205 20 C 6.815350 4.634457 4.967510 13.524024 3.842684 21 C 6.049433 2.199937 1.323639 12.301709 3.533943 22 C 2.314179 6.502380 7.985302 7.766086 4.791724 23 C 7.380688 5.253378 5.111328 14.449859 4.328415 24 C 2.458250 6.739024 8.670075 5.389329 5.516183 25 C 6.440834 1.321879 1.355371 11.803493 4.085035 26 C 3.736046 7.974626 9.821645 4.831790 6.818990 27 C 2.841437 6.462311 8.566824 4.832301 5.547223 28 C 4.873874 8.821461 10.748195 3.509340 7.912315 29 C 4.224029 7.476181 9.610404 3.509752 6.841434 30 C 5.069689 8.600150 10.652757 2.595174 7.922885 31 C 6.470819 9.731198 11.799446 1.160001 9.244388 32 H 3.327965 4.961007 5.978794 10.940196 2.140744 33 H 2.964174 2.720436 4.198894 9.368996 2.164731 34 H 3.991397 3.305039 3.917085 10.998418 2.197746 35 H 2.808521 5.334671 7.110549 9.347438 2.830017 36 H 4.068645 5.512393 6.830457 11.091856 2.771329 37 H 3.274991 6.411620 7.883660 10.194427 3.500354 38 H 3.769551 1.992458 4.082284 9.653252 1.934936 39 H 5.247110 3.539402 4.825765 11.464110 2.713513 40 H 7.577892 5.922799 5.388326 15.027509 4.725740 41 H 7.554823 5.217783 5.568731 13.929965 4.711417 42 H 6.375454 3.227746 2.152861 12.897791 3.925031 43 H 3.356744 7.350508 8.732723 7.730685 5.807872 44 H 7.161973 2.101102 2.150413 12.002101 4.923948 45 H 4.091011 8.431128 10.131607 5.633759 7.126139 46 H 2.472605 5.647241 7.818187 5.649925 4.744652 47 H 5.836511 9.802473 11.669774 3.492126 8.900159 48 H 4.856449 7.560763 9.749199 3.492491 7.154471 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166832 3.088444 1.393901 3.837530 4.492083 17 C 3.567251 3.638341 1.394849 3.628514 4.912766 18 C 3.672808 4.411990 5.890263 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860638 5.831853 20 C 4.744807 4.797881 2.438521 4.689563 6.168727 21 C 4.829819 2.528380 3.456449 6.032857 5.414214 22 C 3.915454 4.551345 6.182100 4.770532 2.436309 23 C 5.075543 5.073221 2.792477 5.193525 6.529441 24 C 4.941083 5.523957 7.021229 5.352802 3.585983 25 C 5.612396 3.475188 4.082794 6.531286 6.171787 26 C 6.160071 6.703430 8.326686 6.588515 4.722497 27 C 5.226071 5.710810 7.009151 5.442395 4.126574 28 C 7.353985 7.817153 9.424484 7.674127 5.972502 29 C 6.587462 6.981230 8.277661 6.710283 5.511264 30 C 7.538428 7.938886 9.403981 7.727845 6.302862 31 C 8.919135 9.262545 10.705728 9.041847 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184321 2.624640 34 H 2.746492 1.088993 2.863170 4.224694 3.072735 35 H 2.167598 4.191681 3.541382 1.090545 2.755715 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726280 38 H 3.224506 2.424311 2.713552 3.780873 3.754881 39 H 3.755000 3.880104 2.130443 3.634366 4.939085 40 H 5.160539 5.068033 3.424298 5.641057 6.474512 41 H 5.625919 5.705841 3.422496 5.392465 7.024416 42 H 4.988064 2.864140 3.752883 6.272104 5.569386 43 H 4.950297 5.421944 7.181671 5.813770 3.495943 44 H 6.467503 4.458298 4.880765 7.254573 7.021124 45 H 6.338527 6.921035 8.607435 6.861642 4.845921 46 H 4.583201 5.063679 6.148125 4.728069 3.726661 47 H 8.289261 8.742839 10.415730 8.629945 6.866036 48 H 7.054666 7.380779 8.513488 7.064897 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796804 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135676 2.424647 0.000000 21 C 3.512649 4.146260 6.839441 4.231984 4.779353 22 C 6.655694 7.280750 1.367527 8.011138 8.550960 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900718 7.769910 1.475711 9.254223 9.142746 25 C 4.684829 4.171954 7.311834 5.296249 4.834846 26 C 9.124262 9.134438 2.510007 10.489528 10.501681 27 C 8.074007 7.529423 2.484058 9.380447 8.907528 28 C 10.313603 10.123240 3.780473 11.671553 11.503339 29 C 9.392824 8.694982 3.763681 10.681040 10.061429 30 C 10.435251 9.928394 4.269683 11.759945 11.305608 31 C 11.783002 11.147780 5.704833 13.092676 12.514527 32 H 2.751531 3.851420 4.310060 3.981736 4.821661 33 H 4.138268 4.472278 3.620156 5.461277 5.724232 34 H 2.923651 4.159920 4.699419 4.202542 5.157468 35 H 4.563980 3.834151 4.110206 5.585839 4.990175 36 H 3.375095 3.006833 5.356554 4.162106 3.855506 37 H 4.556882 4.632053 4.321607 5.525392 5.585745 38 H 3.997446 2.872096 4.913251 5.045399 4.186478 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902124 3.399889 1.083115 42 H 3.413922 4.632978 7.091060 4.060342 5.146441 43 H 7.573001 8.317815 2.212378 8.918188 9.575194 44 H 5.569298 4.710978 8.037663 6.064279 5.265070 45 H 9.262120 9.535479 2.740315 10.628007 10.875574 46 H 7.297126 6.558671 2.673345 8.561396 7.928414 47 H 11.252921 11.158222 4.654763 12.618530 12.536039 48 H 9.718193 8.765725 4.630847 10.952556 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793368 8.844421 0.000000 24 C 7.843515 2.537865 9.783526 0.000000 25 C 2.091330 7.716194 5.337629 8.016056 0.000000 26 C 8.969209 3.031488 11.090752 1.400543 9.219331 27 C 7.912520 3.763499 9.721801 1.400290 7.723265 28 C 9.999765 4.411581 12.189336 2.421708 10.038454 29 C 9.060392 4.946477 10.952171 2.422041 8.678628 30 C 10.041777 5.207871 12.127886 2.794155 9.794219 31 C 11.273828 6.619064 13.399591 4.229328 10.874874 32 H 4.832754 4.221058 4.846770 5.693994 5.970479 33 H 3.238880 3.841728 6.110489 4.618078 3.884569 34 H 2.644493 4.519783 5.146232 5.958072 4.136263 35 H 6.343523 4.880737 5.735010 4.918792 6.513625 36 H 6.019827 5.791752 4.337316 6.413447 6.495763 37 H 6.910559 4.656941 5.955565 5.393414 7.551923 38 H 3.704532 5.656322 5.087189 5.589048 3.184293 39 H 4.595407 7.261736 3.369126 7.389941 4.182220 40 H 4.722686 8.516355 2.161401 9.973856 6.027006 41 H 5.583618 9.420752 2.144272 9.812065 5.308422 42 H 1.080324 6.936068 4.875502 8.214231 3.150689 43 H 7.627229 1.079887 9.814687 2.942654 8.520794 44 H 3.135597 8.553197 5.900976 8.606022 1.080414 45 H 9.184803 2.744472 11.344374 2.162216 9.659693 46 H 7.222729 4.025597 8.807577 2.146609 6.914305 47 H 10.899883 5.074691 13.184827 3.404349 11.000990 48 H 9.327802 5.884773 11.093448 3.405005 8.708123 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149486 8.073728 7.527955 8.391102 33 H 5.758129 4.829206 6.832893 6.067860 6.966367 34 H 7.024206 6.363439 8.231545 7.673572 8.518271 35 H 6.212576 4.762620 7.163988 5.943197 7.049097 36 H 7.669871 6.423335 8.738998 7.662040 8.736739 37 H 6.492405 5.654756 7.606880 6.901379 7.786401 38 H 6.948528 5.178360 7.790312 6.254792 7.490012 39 H 8.782982 6.971429 9.664027 8.044320 9.336825 40 H 11.151143 10.207652 12.381901 11.535505 12.558995 41 H 11.193812 9.449394 12.122704 10.524667 11.819554 42 H 9.271590 8.449226 10.384318 9.654699 10.559014 43 H 2.929376 4.299334 4.257791 5.300018 5.282802 44 H 9.813062 8.162684 10.524910 8.998955 10.153804 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280787 3.311164 0.000000 34 H 9.882597 2.593374 1.778220 0.000000 35 H 8.298440 3.058451 4.284256 4.731335 0.000000 36 H 10.024453 2.492504 4.744048 4.530420 1.775871 37 H 9.105290 2.474290 4.898213 4.856636 1.774414 38 H 8.657068 4.034873 2.572957 3.479161 3.481828 39 H 10.487237 4.307465 4.508508 4.617107 3.520596 40 H 13.918441 4.511661 6.141412 4.677974 6.461236 41 H 12.964909 5.797725 6.571343 6.157241 5.546245 42 H 11.839295 4.756533 3.631926 2.540548 6.742441 43 H 6.622700 5.156362 4.672039 5.294014 5.938841 44 H 11.139298 6.907510 4.774856 5.187931 7.120448 45 H 4.583610 6.828092 6.012595 7.076982 6.644795 46 H 4.597285 5.590119 4.284307 5.828507 3.961160 47 H 2.675855 8.947504 7.747373 9.089505 8.164029 48 H 2.675816 8.060171 6.518688 8.176651 6.188538 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815875 0.000000 39 H 3.153413 4.692135 2.393196 0.000000 40 H 4.969720 6.178752 6.022912 4.948357 0.000000 41 H 4.520712 6.287301 4.733357 2.493877 4.298097 42 H 6.245868 7.042955 4.521948 5.253646 4.319435 43 H 6.830311 5.623537 6.644806 8.319550 9.356140 44 H 7.183509 8.308047 3.708118 4.556747 6.825973 45 H 7.949694 6.655017 7.500363 9.294671 11.201850 46 H 5.632002 5.100471 4.219857 5.944612 9.440910 47 H 9.706866 8.492778 8.836544 10.724847 13.291614 48 H 7.932535 7.349145 6.310270 8.009602 11.864307 41 42 43 44 45 41 H 0.000000 42 H 6.041444 0.000000 43 H 10.463954 7.607146 0.000000 44 H 5.538961 4.166622 9.360783 0.000000 45 H 11.637309 9.365294 2.295158 10.335158 0.000000 46 H 8.426299 7.828691 4.766036 7.323628 4.294959 47 H 13.175705 11.237833 4.714509 11.497712 2.454780 48 H 10.460244 10.015667 6.315950 8.905246 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627139 0.0596583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8971604049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550445686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20989.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01042 SCF Done: E(RwB97XD) = -1794.99622179 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003472 -0.000002333 2 9 0.000000393 -0.000002304 -0.000000355 3 9 -0.000000374 0.000002018 0.000000467 4 8 -0.000000288 0.000001654 0.000000621 5 7 0.000000117 -0.000000880 0.000003350 6 7 -0.000000003 -0.000000434 -0.000001657 7 7 -0.000000024 0.000000570 0.000004244 8 7 0.000000251 -0.000000777 0.000005686 9 7 -0.000000371 0.000001911 -0.000000567 10 6 -0.000000050 0.000000187 0.000000212 11 6 0.000000012 -0.000000394 -0.000001813 12 6 0.000000312 -0.000001316 0.000001537 13 6 -0.000000121 0.000000675 0.000000264 14 6 -0.000000277 0.000001190 -0.000003088 15 6 0.000000175 -0.000001196 -0.000001860 16 6 0.000000141 -0.000000518 -0.000000111 17 6 -0.000000383 0.000002383 0.000000621 18 6 0.000000236 -0.000001500 -0.000001763 19 6 -0.000000001 -0.000000184 0.000000004 20 6 -0.000000492 0.000002907 0.000000669 21 6 0.000000507 -0.000001736 0.000004239 22 6 0.000000538 -0.000003341 -0.000002162 23 6 -0.000000235 0.000001587 0.000000470 24 6 0.000000133 -0.000000825 -0.000001584 25 6 -0.000000001 0.000000650 0.000005542 26 6 0.000000275 -0.000001772 -0.000002057 27 6 -0.000000160 0.000000900 -0.000000836 28 6 0.000000152 -0.000001130 -0.000001874 29 6 -0.000000264 0.000001651 -0.000000538 30 6 -0.000000146 0.000000608 -0.000001044 31 6 -0.000000256 0.000001368 -0.000000805 32 1 0.000000195 -0.000001413 -0.000002171 33 1 0.000000306 -0.000001495 0.000001639 34 1 0.000000477 -0.000002562 0.000001085 35 1 -0.000000459 0.000002193 -0.000002753 36 1 -0.000000374 0.000001735 -0.000003057 37 1 -0.000000193 0.000000709 -0.000004477 38 1 -0.000000280 0.000001796 0.000001921 39 1 -0.000000582 0.000003433 0.000000810 40 1 0.000000212 -0.000001180 -0.000000180 41 1 -0.000000729 0.000004263 0.000000960 42 1 0.000000570 -0.000002871 0.000003761 43 1 0.000000722 -0.000004395 -0.000002349 44 1 -0.000000162 0.000001647 0.000006610 45 1 0.000000489 -0.000003130 -0.000002642 46 1 -0.000000320 0.000001705 -0.000000455 47 1 0.000000280 -0.000001888 -0.000002190 48 1 -0.000000521 0.000002970 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006610 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000068 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -2.09D-11 DEPred=-2.60D-11 R= 8.04D-01 Trust test= 8.04D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00272 0.00420 0.00472 0.00518 0.00693 Eigenvalues --- 0.00928 0.00965 0.01251 0.01507 0.01654 Eigenvalues --- 0.01712 0.01888 0.01994 0.02097 0.02101 Eigenvalues --- 0.02150 0.02162 0.02164 0.02199 0.02211 Eigenvalues --- 0.02213 0.02225 0.02247 0.02252 0.02275 Eigenvalues --- 0.02285 0.02286 0.02309 0.02337 0.02473 Eigenvalues --- 0.02521 0.02704 0.03481 0.03803 0.03904 Eigenvalues --- 0.05066 0.05284 0.05391 0.05616 0.05657 Eigenvalues --- 0.05710 0.06032 0.06594 0.06632 0.07145 Eigenvalues --- 0.07802 0.08429 0.08634 0.09317 0.12393 Eigenvalues --- 0.14539 0.15403 0.15484 0.15884 0.15980 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16027 Eigenvalues --- 0.16037 0.16106 0.16209 0.16442 0.17003 Eigenvalues --- 0.18007 0.19741 0.21270 0.21924 0.22144 Eigenvalues --- 0.22820 0.22972 0.23303 0.23957 0.24108 Eigenvalues --- 0.24346 0.24778 0.24866 0.25037 0.25255 Eigenvalues --- 0.25705 0.25915 0.26177 0.26772 0.27290 Eigenvalues --- 0.28576 0.28999 0.29929 0.31232 0.32286 Eigenvalues --- 0.32725 0.33179 0.34138 0.34515 0.34525 Eigenvalues --- 0.34602 0.34668 0.34829 0.35058 0.35075 Eigenvalues --- 0.35490 0.35520 0.35567 0.35636 0.35661 Eigenvalues --- 0.35751 0.35874 0.36059 0.36144 0.36381 Eigenvalues --- 0.36587 0.40550 0.41745 0.42149 0.42602 Eigenvalues --- 0.43090 0.43610 0.44325 0.46061 0.46516 Eigenvalues --- 0.46747 0.46914 0.47587 0.47836 0.47994 Eigenvalues --- 0.48310 0.49142 0.49649 0.50216 0.52392 Eigenvalues --- 0.52614 0.53629 0.55433 0.56463 0.61628 Eigenvalues --- 0.64391 0.65617 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-8.69472893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72040759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00000 0.00000 -0.00000 -0.00000 3.29759 R2 3.24189 -0.00000 0.00000 0.00000 0.00000 3.24189 R3 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R4 2.53437 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65840 -0.00000 0.00000 0.00000 0.00000 2.65840 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R8 2.73942 0.00000 0.00000 0.00000 0.00000 2.73942 R9 2.53311 -0.00000 0.00000 -0.00000 -0.00000 2.53311 R10 2.45183 -0.00000 0.00000 0.00000 0.00000 2.45183 R11 2.60649 0.00000 0.00000 -0.00000 -0.00000 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50131 0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.56128 -0.00000 0.00000 -0.00000 -0.00000 2.56128 R15 2.19209 -0.00000 0.00000 -0.00000 -0.00000 2.19208 R16 2.94489 -0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63409 -0.00000 0.00000 -0.00000 -0.00000 2.63409 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 0.00000 -0.00000 -0.00000 2.61909 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64664 -0.00000 0.00000 -0.00000 -0.00000 2.64664 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64546 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64439 -0.00000 0.00000 -0.00000 -0.00000 2.64439 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71208 -0.00000 0.00000 -0.00000 -0.00000 2.71208 A1 1.56202 0.00000 0.00000 0.00000 0.00000 1.56202 A2 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A3 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A4 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A5 2.26768 0.00000 0.00000 0.00000 0.00000 2.26769 A6 1.95220 0.00000 0.00000 -0.00000 -0.00000 1.95220 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A9 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92106 -0.00000 0.00000 -0.00000 -0.00000 1.92106 A15 1.94513 -0.00000 0.00000 -0.00000 -0.00000 1.94513 A16 1.96074 0.00000 0.00000 0.00000 0.00000 1.96075 A17 1.85602 -0.00000 0.00000 0.00000 0.00000 1.85602 A18 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A19 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A20 1.87427 -0.00000 0.00000 -0.00000 -0.00000 1.87427 A21 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A22 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A23 1.87800 0.00000 0.00000 -0.00000 -0.00000 1.87800 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.94869 0.00000 0.00000 0.00000 0.00000 1.94869 A26 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A27 2.14462 0.00000 0.00000 -0.00000 -0.00000 2.14462 A28 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A29 2.03145 0.00000 0.00000 0.00000 0.00000 2.03145 A30 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A33 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A34 1.89797 -0.00000 0.00000 -0.00000 -0.00000 1.89797 A35 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A38 2.18403 0.00000 0.00000 0.00000 0.00000 2.18403 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A44 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A45 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A46 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A47 2.20541 0.00000 0.00000 -0.00000 -0.00000 2.20541 A48 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A54 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A55 2.14145 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21418 -0.00000 0.00000 -0.00000 -0.00000 2.21418 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A59 2.25130 0.00000 0.00000 -0.00000 -0.00000 2.25130 A60 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08395 -0.00000 0.00000 -0.00000 -0.00000 2.08395 A62 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00259 -0.00000 0.00000 -0.00000 -0.00000 2.00259 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15691 0.00000 0.00000 0.00000 0.00000 2.15691 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A71 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A72 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A73 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A74 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A75 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A76 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A77 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A78 2.08823 0.00000 0.00000 -0.00000 -0.00000 2.08823 A79 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A80 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A81 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D3 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84334 -0.00000 0.00000 -0.00000 -0.00000 -2.84334 D6 -0.75758 0.00000 0.00000 0.00000 0.00000 -0.75758 D7 1.35556 0.00000 0.00000 -0.00000 -0.00000 1.35556 D8 3.03746 -0.00000 0.00000 -0.00000 -0.00000 3.03746 D9 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00980 D10 -1.02789 0.00000 0.00000 0.00000 0.00000 -1.02789 D11 1.05851 -0.00000 0.00000 0.00000 0.00000 1.05851 D12 3.12159 0.00000 0.00000 0.00000 0.00000 3.12159 D13 1.97349 -0.00000 0.00000 0.00000 0.00000 1.97349 D14 -2.22329 -0.00000 0.00000 0.00000 0.00000 -2.22329 D15 -0.16021 0.00000 0.00000 0.00000 0.00000 -0.16021 D16 -0.01597 0.00000 0.00000 0.00000 0.00000 -0.01597 D17 3.13219 -0.00000 0.00000 -0.00000 -0.00000 3.13219 D18 -3.02905 0.00000 0.00000 0.00000 0.00000 -3.02905 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D21 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13791 D22 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D25 3.13555 0.00000 0.00000 0.00000 0.00000 3.13555 D26 0.01435 -0.00000 0.00000 -0.00000 -0.00000 0.01435 D27 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 -0.00000 0.00000 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1.20371 D48 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D49 0.06330 -0.00000 0.00000 -0.00000 -0.00000 0.06330 D50 1.14851 0.00000 0.00000 -0.00000 -0.00000 1.14851 D51 -1.99959 0.00000 0.00000 -0.00000 -0.00000 -1.99959 D52 -0.97019 -0.00000 0.00000 -0.00000 -0.00000 -0.97019 D53 2.16490 -0.00000 0.00000 -0.00000 -0.00000 2.16490 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98383 0.00000 0.00000 -0.00000 -0.00000 -0.98384 D56 -3.07148 0.00000 0.00000 -0.00000 -0.00000 -3.07149 D57 -1.07260 -0.00000 0.00000 -0.00001 -0.00001 -1.07261 D58 3.10819 -0.00000 0.00000 -0.00001 -0.00001 3.10818 D59 1.02054 -0.00000 0.00000 -0.00001 -0.00001 1.02053 D60 -3.12417 0.00000 0.00000 -0.00000 -0.00000 -3.12418 D61 1.05661 -0.00000 0.00000 -0.00000 -0.00000 1.05661 D62 -1.03103 -0.00000 0.00000 -0.00000 -0.00000 -1.03104 D63 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 D64 -1.22240 0.00000 0.00000 -0.00000 -0.00000 -1.22240 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17094 D66 0.95990 -0.00000 0.00000 -0.00000 -0.00000 0.95990 D67 -0.10480 0.00000 0.00000 0.00000 0.00000 -0.10480 D68 3.02605 -0.00000 0.00000 -0.00000 -0.00000 3.02604 D69 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D70 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13083 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13273 -0.00000 0.00000 0.00000 0.00000 -3.13273 D74 0.01629 -0.00000 0.00000 0.00000 0.00000 0.01629 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D81 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D85 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D86 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92627 0.00000 0.00000 0.00003 0.00003 -2.92624 D90 0.21694 0.00000 0.00000 0.00003 0.00003 0.21697 D91 0.22997 0.00000 0.00000 0.00003 0.00003 0.23000 D92 -2.91000 0.00000 0.00000 0.00003 0.00003 -2.90997 D93 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D100 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D101 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D102 0.02398 -0.00000 0.00000 0.00000 0.00000 0.02399 D103 0.00931 -0.00000 0.00000 -0.00000 -0.00000 0.00931 D104 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11922 D105 3.13285 0.00000 0.00000 -0.00000 -0.00000 3.13285 D106 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D107 -0.00716 -0.00000 0.00000 -0.00000 -0.00000 -0.00716 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12350 -0.00000 0.00000 -0.00000 -0.00000 3.12350 D112 -0.01139 -0.00000 0.00000 -0.00000 -0.00000 -0.01139 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D120 -0.00492 -0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.654579D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.745 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7155 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3522 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3411 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4068 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9725 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3535 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4496 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3405 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3793 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3219 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3236 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3554 -DE/DX = 0.0 ! ! R15 R(9,31) 1.16 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5584 -DE/DX = 0.0 ! ! R17 R(10,12) 1.549 -DE/DX = 0.0 ! ! R18 R(10,13) 1.536 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5321 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5075 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0934 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0916 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3939 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3948 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0925 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3907 -DE/DX = 0.0 ! ! R31 R(17,39) 1.083 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3675 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4757 -DE/DX = 0.0 ! ! R34 R(19,23) 1.386 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.385 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0803 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4005 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4003 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0804 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3855 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0843 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3999 -DE/DX = 0.0 ! ! R48 R(28,47) 1.084 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3993 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0841 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4352 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4974 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4241 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1795 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4958 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9288 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8529 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.686 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6312 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4639 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9581 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5384 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.293 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4815 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.0684 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.448 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.3424 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3422 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3509 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7463 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3875 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.6964 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6772 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6016 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8914 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6519 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2657 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8776 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.7281 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3933 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3433 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5017 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9186 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8707 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7459 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4115 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7778 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0837 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.136 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3021 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0197 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6773 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1873 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0429 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7685 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.808 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8265 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3607 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2565 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9889 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7546 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3883 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4674 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1444 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4393 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6961 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8634 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0623 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9421 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.99 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5015 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4017 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0968 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5177 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4506 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.0316 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7401 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6774 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5818 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7359 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4257 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8343 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7525 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.047 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2003 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6627 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2633 -DE/DX = 0.0 ! ! A77 A(30,28,47) 120.0729 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6467 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3138 -DE/DX = 0.0 ! ! A80 A(30,29,48) 120.0395 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.1686 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8891 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9421 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9988 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9668 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3942 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.8438 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3026 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.906 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.9113 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.406 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.6681 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 174.0336 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.5615 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.8936 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.6484 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.8542 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 113.0728 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.3852 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.1794 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.9149 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.4611 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.5517 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8243 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3656 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.7892 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1252 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1301 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.0423 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.6536 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.822 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5734 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4828 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8279 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7952 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.6372 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.156 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4444 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.012 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1948 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2986 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.269 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.0622 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.4757 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.9374 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.6716 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.7923 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.7946 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.9396 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.8854 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.2985 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 68.9674 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.0005 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.6269 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.8046 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.568 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.588 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.0394 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0887 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3697 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.9832 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4559 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0857 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4722 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.0023 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5393 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0742 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.5774 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.0385 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.3859 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.9982 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.0046 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3795 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.263 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3832 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.9054 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2591 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4921 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9332 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1585 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4162 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8184 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0941 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1647 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7478 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.026 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.953 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5936 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3855 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1718 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9548 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3616 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.235 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -167.6613 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.4316 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 13.1781 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -166.7289 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9798 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0389 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0679 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9507 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8888 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.13 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1319 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8493 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3743 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3743 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5331 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7183 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.499 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3533 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4103 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7373 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2998 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.916 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9635 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6528 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0566 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8273 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9072 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0233 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0622 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8991 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5548 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2822 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.183 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9801 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9327 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700885 2.596248 2 9 0 -3.549679 -1.000743 1.766268 3 9 0 -6.991788 -0.957078 -1.399300 4 8 0 -0.814823 0.236781 -1.265386 5 7 0 -2.119578 2.019191 0.700785 6 7 0 1.555878 -1.052532 0.249816 7 7 0 -1.849179 2.725838 -0.421454 8 7 0 -3.659167 3.572174 0.623373 9 7 0 8.633505 0.989665 -1.670683 10 6 0 -1.514224 -0.222245 -0.134405 11 6 0 -0.878659 -1.580657 0.289011 12 6 0 -1.367557 0.817607 1.004277 13 6 0 -2.998775 -0.433036 -0.467702 14 6 0 -0.819000 -2.561782 -0.886272 15 6 0 0.489606 -1.408123 0.897896 16 6 0 -3.943032 -0.806591 0.487177 17 6 0 -3.470915 -0.247084 -1.766975 18 6 0 2.659172 -0.984098 1.074748 19 6 0 -5.286096 -0.988990 0.207888 20 6 0 -4.810045 -0.419446 -2.100339 21 6 0 -3.204240 2.529786 1.300491 22 6 0 2.417776 -1.300081 2.383188 23 6 0 -5.695327 -0.787498 -1.100862 24 6 0 3.954253 -0.573956 0.498317 25 6 0 -2.799534 3.644637 -0.422003 26 6 0 5.152420 -0.726630 1.207265 27 6 0 3.990780 -0.017058 -0.785950 28 6 0 6.357904 -0.324102 0.655500 29 6 0 5.190855 0.386971 -1.349308 30 6 0 6.380032 0.235806 -0.627378 31 6 0 7.626268 0.652434 -1.204471 32 1 0 -1.530053 -1.997432 1.061943 33 1 0 -0.313460 1.081786 1.108064 34 1 0 -1.735772 0.429436 1.952774 35 1 0 -0.160515 -2.178900 -1.666712 36 1 0 -1.815206 -2.714685 -1.308038 37 1 0 -0.436362 -3.526939 -0.546335 38 1 0 -1.012987 1.183527 -1.365884 39 1 0 -2.758174 0.034124 -2.532323 40 1 0 -5.982970 -1.275846 0.984907 41 1 0 -5.163920 -0.272659 -3.113435 42 1 0 -3.613666 2.120691 2.212692 43 1 0 3.102707 -1.306886 3.218040 44 1 0 -2.867072 4.390584 -1.200652 45 1 0 5.152881 -1.174167 2.194848 46 1 0 3.064540 0.097204 -1.336318 47 1 0 7.280865 -0.447110 1.210461 48 1 0 5.210551 0.819811 -2.343018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755587 4.676628 0.000000 4 O 4.599728 4.266360 6.292705 0.000000 5 N 5.073776 3.507199 6.083335 2.957228 0.000000 6 N 2.560109 5.326257 8.705819 3.094897 4.811220 7 N 5.960527 4.643839 6.400506 2.824450 1.353472 8 N 7.159352 4.714846 5.975926 4.773107 2.188169 9 N 9.347974 12.814223 15.748436 9.486938 11.059501 10 C 3.851016 2.891659 5.669537 1.406765 2.467393 11 C 2.834447 3.106917 6.372565 2.392344 3.829927 12 C 3.663068 2.940865 6.368569 2.407124 1.449637 13 C 5.014883 2.369897 4.133600 2.419628 2.855130 14 C 3.920844 4.114537 6.398561 2.824129 5.019519 15 C 1.745011 4.151608 7.839121 3.014471 4.311981 16 C 5.234335 1.352219 3.588365 3.734407 3.369816 17 C 6.251440 3.613587 3.610516 2.746004 3.612749 18 C 2.534319 6.247264 9.963066 4.362960 5.656505 19 C 6.542723 2.333202 2.343813 4.864702 4.395331 20 C 7.400209 4.108172 2.353828 4.133954 4.586050 21 C 5.943028 3.577836 5.813141 4.189381 1.340465 22 C 1.715535 6.006721 10.147155 5.111138 5.868188 23 C 7.497853 3.587439 1.341132 4.989543 4.889726 24 C 3.981577 7.622259 11.115914 5.148984 6.607331 25 C 7.097803 5.189490 6.301261 4.032847 2.089274 26 C 4.705541 8.724342 12.422926 6.530709 7.789610 27 C 4.968968 8.021220 11.039775 4.836126 6.610081 28 C 6.079533 9.992589 13.521728 7.446637 8.795497 29 C 6.287216 9.382403 12.256662 6.008142 7.765916 30 C 6.759386 10.288719 13.447096 7.223087 8.785661 31 C 8.190409 11.681612 14.707687 8.451538 10.023948 32 H 2.775224 2.359735 6.080346 3.304500 4.075688 33 H 3.334297 3.904264 7.419159 2.568787 2.075251 34 H 3.346355 2.317424 6.386277 3.352882 2.059637 35 H 4.388042 4.965867 6.944830 2.534699 5.202590 36 H 4.787520 3.923946 5.467588 3.116687 5.151466 37 H 3.827490 4.628449 7.092626 3.850436 5.928582 38 H 5.212850 4.584345 6.350541 0.972470 2.488775 39 H 6.458626 4.491694 4.493296 2.328693 3.847244 40 H 6.949124 2.570430 2.608405 5.836232 5.085645 41 H 8.353036 5.191087 2.597650 4.752837 5.391556 42 H 5.823238 3.153845 5.825020 4.845582 2.128019 43 H 2.452408 6.815834 11.105901 6.150696 6.683683 44 H 8.043795 6.191524 6.756495 4.633572 3.130130 45 H 4.439174 8.714832 12.667202 7.041128 8.081981 46 H 4.898319 7.387788 10.111638 3.882521 5.892275 47 H 6.780115 10.858919 14.518249 8.493392 9.731945 48 H 7.108276 9.845927 12.367094 6.148687 8.027082 6 7 8 9 10 6 N 0.000000 7 N 5.130410 0.000000 8 N 6.980268 2.254773 0.000000 9 N 7.612600 10.698669 12.768783 0.000000 10 C 3.203518 2.980904 4.424096 10.334664 0.000000 11 C 2.491470 4.471305 5.864698 10.046304 1.558367 12 C 3.551493 2.430230 3.603360 10.354045 1.549000 13 C 4.652254 3.361874 4.203365 11.780542 1.536038 14 C 3.034564 5.407056 6.926110 10.128076 2.553836 15 C 1.297454 4.929527 6.487761 8.869615 2.547015 16 C 5.509522 4.205697 4.390070 12.886123 2.574283 17 C 5.475841 3.643998 4.509539 12.167817 2.548439 18 C 1.379295 6.027229 7.802869 6.864822 4.411316 19 C 6.842397 5.099845 4.860426 14.184476 3.864205 20 C 6.815350 4.634457 4.967510 13.524024 3.842684 21 C 6.049433 2.199937 1.323639 12.301709 3.533943 22 C 2.314179 6.502380 7.985302 7.766086 4.791724 23 C 7.380688 5.253378 5.111328 14.449859 4.328415 24 C 2.458250 6.739024 8.670075 5.389329 5.516183 25 C 6.440834 1.321879 1.355371 11.803493 4.085035 26 C 3.736046 7.974626 9.821645 4.831790 6.818990 27 C 2.841437 6.462311 8.566824 4.832301 5.547223 28 C 4.873874 8.821461 10.748195 3.509340 7.912315 29 C 4.224029 7.476181 9.610404 3.509752 6.841434 30 C 5.069689 8.600150 10.652757 2.595174 7.922885 31 C 6.470819 9.731198 11.799446 1.160001 9.244388 32 H 3.327965 4.961007 5.978794 10.940196 2.140744 33 H 2.964174 2.720436 4.198894 9.368996 2.164731 34 H 3.991397 3.305039 3.917085 10.998418 2.197746 35 H 2.808521 5.334671 7.110549 9.347438 2.830017 36 H 4.068645 5.512393 6.830457 11.091856 2.771329 37 H 3.274991 6.411620 7.883660 10.194427 3.500354 38 H 3.769551 1.992458 4.082284 9.653252 1.934936 39 H 5.247110 3.539402 4.825765 11.464110 2.713513 40 H 7.577892 5.922799 5.388326 15.027509 4.725740 41 H 7.554823 5.217783 5.568731 13.929965 4.711417 42 H 6.375454 3.227746 2.152861 12.897791 3.925031 43 H 3.356744 7.350508 8.732723 7.730685 5.807872 44 H 7.161973 2.101102 2.150413 12.002101 4.923948 45 H 4.091011 8.431128 10.131607 5.633759 7.126139 46 H 2.472605 5.647241 7.818187 5.649925 4.744652 47 H 5.836511 9.802473 11.669774 3.492126 8.900159 48 H 4.856449 7.560763 9.749199 3.492491 7.154471 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526764 2.528183 0.000000 14 C 1.532141 3.910929 3.075415 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166832 3.088444 1.393901 3.837530 4.492083 17 C 3.567251 3.638341 1.394849 3.628514 4.912766 18 C 3.672808 4.411990 5.890263 4.293294 2.217677 19 C 4.447712 4.387821 2.448947 4.860638 5.831853 20 C 4.744807 4.797881 2.438521 4.689563 6.168727 21 C 4.829819 2.528380 3.456449 6.032857 5.414214 22 C 3.915454 4.551345 6.182100 4.770532 2.436309 23 C 5.075543 5.073221 2.792477 5.193525 6.529441 24 C 4.941083 5.523957 7.021229 5.352802 3.585983 25 C 5.612396 3.475188 4.082794 6.531286 6.171787 26 C 6.160071 6.703430 8.326686 6.588515 4.722497 27 C 5.226071 5.710810 7.009151 5.442395 4.126574 28 C 7.353985 7.817153 9.424484 7.674127 5.972502 29 C 6.587462 6.981230 8.277661 6.710283 5.511264 30 C 7.538428 7.938886 9.403981 7.727845 6.302862 31 C 8.919135 9.262545 10.705728 9.041847 7.719960 32 H 1.093361 2.820315 2.635203 2.149332 2.110265 33 H 2.842341 1.091642 3.462463 4.184321 2.624640 34 H 2.746492 1.088993 2.863170 4.224694 3.072735 35 H 2.167598 4.191681 3.541382 1.090545 2.755715 36 H 2.171107 4.245502 2.704241 1.092562 3.447522 37 H 2.163665 4.706018 4.018007 1.092473 2.726280 38 H 3.224506 2.424311 2.713552 3.780873 3.754881 39 H 3.755000 3.880104 2.130443 3.634366 4.939085 40 H 5.160539 5.068033 3.424298 5.641057 6.474512 41 H 5.625919 5.705841 3.422496 5.392465 7.024416 42 H 4.988064 2.864140 3.752883 6.272104 5.569386 43 H 4.950297 5.421944 7.181671 5.813770 3.495943 44 H 6.467503 4.458298 4.880765 7.254573 7.021124 45 H 6.338527 6.921035 8.607435 6.861642 4.845921 46 H 4.583201 5.063679 6.148125 4.728069 3.726661 47 H 8.289261 8.742839 10.415730 8.629945 6.866036 48 H 7.054666 7.380779 8.513488 7.064897 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370052 0.000000 18 C 6.630675 6.796804 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135676 2.424647 0.000000 21 C 3.512649 4.146260 6.839441 4.231984 4.779353 22 C 6.655694 7.280750 1.367527 8.011138 8.550960 23 C 2.364904 2.384065 8.635369 1.385964 1.384970 24 C 7.900718 7.769910 1.475711 9.254223 9.142746 25 C 4.684829 4.171954 7.311834 5.296249 4.834846 26 C 9.124262 9.134438 2.510007 10.489528 10.501681 27 C 8.074007 7.529423 2.484058 9.380447 8.907528 28 C 10.313603 10.123240 3.780473 11.671553 11.503339 29 C 9.392824 8.694982 3.763681 10.681040 10.061429 30 C 10.435251 9.928394 4.269683 11.759945 11.305608 31 C 11.783002 11.147780 5.704833 13.092676 12.514527 32 H 2.751531 3.851420 4.310060 3.981736 4.821661 33 H 4.138268 4.472278 3.620156 5.461277 5.724232 34 H 2.923651 4.159920 4.699419 4.202542 5.157468 35 H 4.563980 3.834151 4.110206 5.585839 4.990175 36 H 3.375095 3.006833 5.356554 4.162106 3.855506 37 H 4.556882 4.632053 4.321607 5.525392 5.585745 38 H 3.997446 2.872096 4.913251 5.045399 4.186478 39 H 3.350832 1.082975 6.587518 3.865994 2.145346 40 H 2.151576 3.865440 8.647532 1.082441 3.409973 41 H 3.839279 2.163303 8.902124 3.399889 1.083115 42 H 3.413922 4.632978 7.091060 4.060342 5.146441 43 H 7.573001 8.317815 2.212378 8.918188 9.575194 44 H 5.569298 4.710978 8.037663 6.064279 5.265070 45 H 9.262120 9.535479 2.740315 10.628007 10.875574 46 H 7.297126 6.558671 2.673345 8.561396 7.928414 47 H 11.252921 11.158222 4.654763 12.618530 12.536039 48 H 9.718193 8.765725 4.630847 10.952556 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793368 8.844421 0.000000 24 C 7.843515 2.537865 9.783526 0.000000 25 C 2.091330 7.716194 5.337629 8.016056 0.000000 26 C 8.969209 3.031488 11.090752 1.400543 9.219331 27 C 7.912520 3.763499 9.721801 1.400290 7.723265 28 C 9.999765 4.411581 12.189336 2.421708 10.038454 29 C 9.060392 4.946477 10.952171 2.422041 8.678628 30 C 10.041777 5.207871 12.127886 2.794155 9.794219 31 C 11.273828 6.619064 13.399591 4.229328 10.874874 32 H 4.832754 4.221058 4.846770 5.693994 5.970479 33 H 3.238880 3.841728 6.110489 4.618078 3.884569 34 H 2.644493 4.519783 5.146232 5.958072 4.136263 35 H 6.343523 4.880737 5.735010 4.918792 6.513625 36 H 6.019827 5.791752 4.337316 6.413447 6.495763 37 H 6.910559 4.656941 5.955565 5.393414 7.551923 38 H 3.704532 5.656322 5.087189 5.589048 3.184293 39 H 4.595407 7.261736 3.369126 7.389941 4.182220 40 H 4.722686 8.516355 2.161401 9.973856 6.027006 41 H 5.583618 9.420752 2.144272 9.812065 5.308422 42 H 1.080324 6.936068 4.875502 8.214231 3.150689 43 H 7.627229 1.079887 9.814687 2.942654 8.520794 44 H 3.135597 8.553197 5.900976 8.606022 1.080414 45 H 9.184803 2.744472 11.344374 2.162216 9.659693 46 H 7.222729 4.025597 8.807577 2.146609 6.914305 47 H 10.899883 5.074691 13.184827 3.404349 11.000990 48 H 9.327802 5.884773 11.093448 3.405005 8.708123 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408158 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435173 32 H 6.803786 6.149486 8.073728 7.527955 8.391102 33 H 5.758129 4.829206 6.832893 6.067860 6.966367 34 H 7.024206 6.363439 8.231545 7.673572 8.518271 35 H 6.212576 4.762620 7.163988 5.943197 7.049097 36 H 7.669871 6.423335 8.738998 7.662040 8.736739 37 H 6.492405 5.654756 7.606880 6.901379 7.786401 38 H 6.948528 5.178360 7.790312 6.254792 7.490012 39 H 8.782982 6.971429 9.664027 8.044320 9.336825 40 H 11.151143 10.207652 12.381901 11.535505 12.558995 41 H 11.193812 9.449394 12.122704 10.524667 11.819554 42 H 9.271590 8.449226 10.384318 9.654699 10.559014 43 H 2.929376 4.299334 4.257791 5.300018 5.282802 44 H 9.813062 8.162684 10.524910 8.998955 10.153804 45 H 1.084255 3.402137 2.131732 3.872936 3.385096 46 H 3.392308 1.083457 3.871832 2.146007 3.393271 47 H 2.146723 3.872372 1.083961 3.408263 2.157667 48 H 3.872902 2.147709 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280787 3.311164 0.000000 34 H 9.882597 2.593374 1.778220 0.000000 35 H 8.298440 3.058451 4.284256 4.731335 0.000000 36 H 10.024453 2.492504 4.744048 4.530420 1.775871 37 H 9.105290 2.474290 4.898213 4.856636 1.774414 38 H 8.657068 4.034873 2.572957 3.479161 3.481828 39 H 10.487237 4.307465 4.508508 4.617107 3.520596 40 H 13.918441 4.511661 6.141412 4.677974 6.461236 41 H 12.964909 5.797725 6.571343 6.157241 5.546245 42 H 11.839295 4.756533 3.631926 2.540548 6.742441 43 H 6.622700 5.156362 4.672039 5.294014 5.938841 44 H 11.139298 6.907510 4.774856 5.187931 7.120448 45 H 4.583610 6.828092 6.012595 7.076982 6.644795 46 H 4.597285 5.590119 4.284307 5.828507 3.961160 47 H 2.675855 8.947504 7.747373 9.089505 8.164029 48 H 2.675816 8.060171 6.518688 8.176651 6.188538 36 37 38 39 40 36 H 0.000000 37 H 1.772332 0.000000 38 H 3.980322 4.815875 0.000000 39 H 3.153413 4.692135 2.393196 0.000000 40 H 4.969720 6.178752 6.022912 4.948357 0.000000 41 H 4.520712 6.287301 4.733357 2.493877 4.298097 42 H 6.245868 7.042955 4.521948 5.253646 4.319435 43 H 6.830311 5.623537 6.644806 8.319550 9.356140 44 H 7.183509 8.308047 3.708118 4.556747 6.825973 45 H 7.949694 6.655017 7.500363 9.294671 11.201850 46 H 5.632002 5.100471 4.219857 5.944612 9.440910 47 H 9.706866 8.492778 8.836544 10.724847 13.291614 48 H 7.932535 7.349145 6.310270 8.009602 11.864307 41 42 43 44 45 41 H 0.000000 42 H 6.041444 0.000000 43 H 10.463954 7.607146 0.000000 44 H 5.538961 4.166622 9.360783 0.000000 45 H 11.637309 9.365294 2.295158 10.335158 0.000000 46 H 8.426299 7.828691 4.766036 7.323628 4.294959 47 H 13.175705 11.237833 4.714509 11.497712 2.454780 48 H 10.460244 10.015667 6.315950 8.905246 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833793 0.0627139 0.0596583 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08828 -24.85684 -24.84642 -19.27790 -14.55681 Alpha occ. eigenvalues -- -14.49435 -14.46455 -14.46238 -14.45659 -10.40432 Alpha occ. eigenvalues -- -10.40037 -10.38847 -10.37836 -10.37810 -10.35975 Alpha occ. eigenvalues -- -10.35679 -10.35512 -10.35261 -10.35094 -10.34125 Alpha occ. eigenvalues -- -10.33732 -10.33062 -10.33023 -10.32942 -10.32463 Alpha occ. eigenvalues -- -10.32196 -10.32182 -10.31997 -10.31785 -10.31451 Alpha occ. eigenvalues -- -10.29174 -8.10790 -6.05693 -6.05326 -6.05029 Alpha occ. eigenvalues -- -1.34353 -1.33637 -1.20224 -1.14341 -1.08214 Alpha occ. eigenvalues -- -1.02018 -1.01928 -0.98444 -0.98351 -0.95880 Alpha occ. eigenvalues -- -0.92924 -0.91065 -0.90151 -0.87432 -0.86833 Alpha occ. eigenvalues -- -0.86671 -0.84663 -0.82978 -0.77245 -0.75536 Alpha occ. eigenvalues -- -0.73699 -0.73618 -0.73446 -0.72342 -0.70345 Alpha occ. eigenvalues -- -0.69646 -0.68326 -0.66108 -0.65500 -0.64102 Alpha occ. eigenvalues -- -0.63581 -0.63130 -0.61354 -0.60996 -0.59129 Alpha occ. eigenvalues -- -0.58647 -0.57770 -0.56942 -0.56601 -0.56030 Alpha occ. eigenvalues -- -0.55646 -0.54778 -0.53993 -0.53723 -0.53077 Alpha occ. eigenvalues -- -0.52679 -0.52424 -0.52198 -0.51889 -0.51286 Alpha occ. eigenvalues -- -0.50286 -0.49419 -0.48992 -0.47954 -0.47676 Alpha occ. eigenvalues -- -0.46549 -0.46318 -0.45787 -0.45381 -0.45006 Alpha occ. eigenvalues -- -0.44888 -0.44610 -0.44330 -0.44056 -0.43186 Alpha occ. eigenvalues -- -0.42292 -0.41300 -0.38803 -0.38000 -0.37765 Alpha occ. eigenvalues -- -0.37536 -0.36359 -0.35888 -0.35425 -0.34951 Alpha occ. eigenvalues -- -0.34175 -0.32660 -0.30298 Alpha virt. eigenvalues -- -0.00103 0.03787 0.05128 0.05333 0.06218 Alpha virt. eigenvalues -- 0.06862 0.08534 0.10491 0.11032 0.11667 Alpha virt. eigenvalues -- 0.15659 0.16283 0.17421 0.18090 0.18178 Alpha virt. eigenvalues -- 0.19789 0.20220 0.20702 0.21172 0.22286 Alpha virt. eigenvalues -- 0.22303 0.22898 0.22994 0.23347 0.24278 Alpha virt. eigenvalues -- 0.24722 0.24973 0.25109 0.25826 0.26021 Alpha virt. eigenvalues -- 0.26519 0.27442 0.27845 0.28271 0.28730 Alpha virt. eigenvalues -- 0.29272 0.29742 0.30076 0.31130 0.32132 Alpha virt. eigenvalues -- 0.32790 0.33037 0.33585 0.34493 0.34935 Alpha virt. eigenvalues -- 0.36509 0.37568 0.37973 0.37999 0.39818 Alpha virt. eigenvalues -- 0.40476 0.41031 0.42078 0.43011 0.44441 Alpha virt. eigenvalues -- 0.45285 0.45842 0.46623 0.47805 0.48059 Alpha virt. eigenvalues -- 0.51090 0.51522 0.51877 0.53049 0.56107 Alpha virt. eigenvalues -- 0.56380 0.57616 0.57801 0.58565 0.59541 Alpha virt. eigenvalues -- 0.59620 0.59841 0.60231 0.60872 0.61869 Alpha virt. eigenvalues -- 0.61997 0.62501 0.62657 0.62885 0.64021 Alpha virt. eigenvalues -- 0.64370 0.65112 0.65384 0.66145 0.66231 Alpha virt. eigenvalues -- 0.66424 0.66689 0.67200 0.67504 0.67926 Alpha virt. eigenvalues -- 0.68852 0.68927 0.69737 0.69918 0.70890 Alpha virt. eigenvalues -- 0.71350 0.72717 0.72995 0.73072 0.73374 Alpha virt. eigenvalues -- 0.73907 0.74206 0.74319 0.74626 0.75779 Alpha virt. eigenvalues -- 0.76563 0.77787 0.78715 0.79842 0.80364 Alpha virt. eigenvalues -- 0.80520 0.81709 0.82494 0.82574 0.84011 Alpha virt. eigenvalues -- 0.84634 0.85252 0.86127 0.86531 0.86934 Alpha virt. eigenvalues -- 0.87130 0.87721 0.88096 0.88733 0.89210 Alpha virt. eigenvalues -- 0.89598 0.90363 0.90716 0.91041 0.91696 Alpha virt. eigenvalues -- 0.91971 0.92303 0.92391 0.93667 0.94187 Alpha virt. eigenvalues -- 0.94791 0.94892 0.95940 0.96167 0.96267 Alpha virt. eigenvalues -- 0.97093 0.97487 0.97985 0.98556 0.99442 Alpha virt. eigenvalues -- 1.00269 1.01142 1.01748 1.02908 1.03707 Alpha virt. eigenvalues -- 1.03745 1.04508 1.06078 1.06181 1.06752 Alpha virt. eigenvalues -- 1.07381 1.07823 1.08403 1.09892 1.10683 Alpha virt. eigenvalues -- 1.11946 1.12690 1.13015 1.15076 1.16713 Alpha virt. eigenvalues -- 1.17611 1.19435 1.20414 1.21296 1.21745 Alpha virt. eigenvalues -- 1.23068 1.23804 1.24541 1.24915 1.25807 Alpha virt. eigenvalues -- 1.26842 1.27460 1.29124 1.29832 1.30136 Alpha virt. eigenvalues -- 1.31041 1.31252 1.31852 1.33732 1.35280 Alpha virt. eigenvalues -- 1.35785 1.36767 1.37330 1.39012 1.39427 Alpha virt. eigenvalues -- 1.40402 1.40979 1.42653 1.43253 1.44173 Alpha virt. eigenvalues -- 1.44718 1.45270 1.45474 1.46007 1.46272 Alpha virt. eigenvalues -- 1.46428 1.47213 1.47800 1.48299 1.49637 Alpha virt. eigenvalues -- 1.50955 1.51334 1.51561 1.52741 1.53491 Alpha virt. eigenvalues -- 1.54125 1.55676 1.56475 1.57231 1.58424 Alpha virt. eigenvalues -- 1.59801 1.60000 1.60358 1.61453 1.62288 Alpha virt. eigenvalues -- 1.65269 1.66970 1.68753 1.70629 1.71329 Alpha virt. eigenvalues -- 1.72633 1.74081 1.75793 1.76816 1.78635 Alpha virt. eigenvalues -- 1.80276 1.81462 1.83277 1.83318 1.83615 Alpha virt. eigenvalues -- 1.84510 1.85262 1.85503 1.86542 1.87931 Alpha virt. eigenvalues -- 1.88475 1.88811 1.89255 1.89791 1.90105 Alpha virt. eigenvalues -- 1.90495 1.91377 1.93180 1.93859 1.94386 Alpha virt. eigenvalues -- 1.95360 1.96651 1.97279 1.98325 1.99630 Alpha virt. eigenvalues -- 1.99996 2.00565 2.00726 2.01374 2.01721 Alpha virt. eigenvalues -- 2.01952 2.02401 2.03560 2.04146 2.04857 Alpha virt. eigenvalues -- 2.05049 2.05946 2.06480 2.06968 2.08434 Alpha virt. eigenvalues -- 2.09034 2.09189 2.10541 2.12122 2.13497 Alpha virt. eigenvalues -- 2.13739 2.14484 2.14825 2.15014 2.16691 Alpha virt. eigenvalues -- 2.16991 2.17912 2.18885 2.19357 2.20462 Alpha virt. eigenvalues -- 2.20740 2.21390 2.23081 2.23824 2.24538 Alpha virt. eigenvalues -- 2.26256 2.26979 2.28990 2.30072 2.31049 Alpha virt. eigenvalues -- 2.31851 2.32837 2.33146 2.34013 2.34289 Alpha virt. eigenvalues -- 2.35570 2.35775 2.36382 2.36908 2.37619 Alpha virt. eigenvalues -- 2.38493 2.39302 2.39627 2.40918 2.41727 Alpha virt. eigenvalues -- 2.43416 2.43834 2.44178 2.45572 2.46365 Alpha virt. eigenvalues -- 2.47279 2.48462 2.48582 2.49428 2.49704 Alpha virt. eigenvalues -- 2.50684 2.52479 2.53726 2.54237 2.55036 Alpha virt. eigenvalues -- 2.56401 2.57223 2.57468 2.58231 2.58713 Alpha virt. eigenvalues -- 2.58941 2.61026 2.61790 2.62359 2.64224 Alpha virt. eigenvalues -- 2.64752 2.65723 2.66377 2.66675 2.67121 Alpha virt. eigenvalues -- 2.67386 2.67872 2.68485 2.69578 2.69972 Alpha virt. eigenvalues -- 2.70312 2.72513 2.73176 2.74284 2.74496 Alpha virt. eigenvalues -- 2.75474 2.76985 2.77633 2.78386 2.78600 Alpha virt. eigenvalues -- 2.80300 2.81641 2.83239 2.84142 2.84795 Alpha virt. eigenvalues -- 2.85509 2.86513 2.88045 2.88759 2.90500 Alpha virt. eigenvalues -- 2.91693 2.91832 2.92729 2.94613 2.97329 Alpha virt. eigenvalues -- 2.98532 3.00104 3.00160 3.02099 3.03184 Alpha virt. eigenvalues -- 3.05672 3.06317 3.10289 3.13219 3.13997 Alpha virt. eigenvalues -- 3.14328 3.15600 3.17665 3.19095 3.21408 Alpha virt. eigenvalues -- 3.22605 3.26433 3.27759 3.27996 3.28492 Alpha virt. eigenvalues -- 3.32739 3.34294 3.34890 3.39720 3.40704 Alpha virt. eigenvalues -- 3.44664 3.45166 3.47683 3.48952 3.54697 Alpha virt. eigenvalues -- 3.55729 3.56425 3.56855 3.58845 3.60811 Alpha virt. eigenvalues -- 3.62984 3.64953 3.66015 3.87324 3.89205 Alpha virt. eigenvalues -- 3.92805 4.04973 4.11938 4.14418 4.17149 Alpha virt. eigenvalues -- 4.17530 4.19047 4.22709 4.23996 4.24177 Alpha virt. eigenvalues -- 4.26215 4.27512 4.31902 4.36462 4.40581 Alpha virt. eigenvalues -- 4.45361 4.45813 4.50395 4.51373 4.52673 Alpha virt. eigenvalues -- 4.52863 4.57274 4.61078 4.68821 4.72544 Alpha virt. eigenvalues -- 4.72858 4.84718 4.95297 4.99721 5.39665 Alpha virt. eigenvalues -- 5.81507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339085 -0.000083 -0.000000 0.000022 0.000025 -0.085408 2 F -0.000083 9.106511 -0.000001 0.000014 -0.000819 -0.000000 3 F -0.000000 -0.000001 9.092401 0.000000 -0.000000 -0.000000 4 O 0.000022 0.000014 0.000000 8.225864 -0.004894 0.003359 5 N 0.000025 -0.000819 -0.000000 -0.004894 6.729683 0.000013 6 N -0.085408 -0.000000 -0.000000 0.003359 0.000013 6.862428 7 N -0.000001 -0.000004 -0.000000 -0.015001 0.269115 0.000002 8 N 0.000000 0.000008 -0.000000 -0.000012 -0.077342 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002277 0.001193 0.000000 0.225109 -0.040292 -0.003081 11 C -0.058805 -0.006309 -0.000000 -0.062807 0.003508 -0.061453 12 C 0.002753 -0.002108 -0.000000 -0.043593 0.234773 -0.003341 13 C -0.000183 -0.058547 0.000026 -0.056224 -0.011173 0.000042 14 C 0.002795 0.000084 -0.000000 -0.002074 -0.000081 -0.005074 15 C 0.309641 0.000011 0.000000 -0.002942 0.000326 0.458721 16 C -0.000056 0.272088 0.003211 0.002933 -0.000346 -0.000001 17 C 0.000004 0.002802 0.003108 -0.005426 0.000782 0.000002 18 C -0.081335 0.000000 -0.000000 0.000320 -0.000004 0.439902 19 C -0.000001 -0.037148 -0.036117 -0.000048 -0.000032 0.000000 20 C -0.000000 -0.000023 -0.039835 0.001004 0.000004 0.000000 21 C -0.000001 0.000247 0.000000 -0.000173 0.394233 -0.000000 22 C 0.315582 0.000000 0.000000 -0.000012 -0.000001 -0.110064 23 C -0.000000 0.002513 0.284389 -0.000015 0.000023 0.000000 24 C 0.003390 0.000000 -0.000000 0.000023 -0.000000 -0.067363 25 C 0.000000 -0.000001 0.000000 0.000184 -0.111968 -0.000000 26 C 0.000207 0.000000 0.000000 0.000000 0.000000 0.004291 27 C 0.000137 -0.000000 0.000000 -0.000106 0.000000 -0.006187 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000112 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000766 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000008 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001516 0.013358 0.000000 0.003019 -0.000002 0.003609 33 H -0.001628 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-0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000464 -0.000000 -0.000000 5 N 0.000000 0.004527 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003633 -0.000000 0.000015 0.015563 0.000001 -0.000004 7 N 0.000000 -0.044482 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.037732 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000516 0.000510 10 C 0.000000 0.000004 -0.000000 0.000003 0.000000 -0.000000 11 C -0.000029 0.000000 0.000000 -0.000057 0.000000 0.000000 12 C 0.000000 -0.000120 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000007 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000001 -0.000000 -0.000000 15 C 0.002103 -0.000000 -0.000001 -0.000331 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000014 -0.000000 -0.000000 0.000000 0.000000 18 C -0.005641 0.000000 -0.008969 -0.009390 -0.000147 -0.000141 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005507 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.366955 -0.000000 0.004304 0.000610 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005349 0.000000 -0.033367 -0.039736 0.002239 0.002492 25 C 0.000000 0.405209 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002373 -0.000000 0.376881 0.004091 -0.025122 0.000422 27 C -0.000176 0.000000 0.004095 0.378999 0.000481 -0.025453 28 C 0.000090 -0.000000 -0.029624 0.000394 0.381663 0.003409 29 C 0.000002 -0.000000 0.000459 -0.032332 0.003343 0.382337 30 C -0.000000 -0.000000 0.003050 0.003329 -0.037963 -0.038857 31 C 0.000000 0.000000 -0.000184 -0.000172 -0.004077 -0.004198 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000002 -0.000000 0.000035 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000097 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000082 -0.000000 -0.000000 0.000000 0.000000 43 H 0.458942 -0.000000 0.001690 -0.000008 -0.000001 0.000000 44 H -0.000000 0.489450 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001690 -0.000000 0.527495 -0.000115 -0.003669 0.000013 46 H -0.000008 -0.000000 -0.000115 0.519559 0.000012 -0.003784 47 H -0.000001 0.000000 -0.003669 0.000012 0.507842 -0.000114 48 H 0.000000 0.000000 0.000013 -0.003784 -0.000114 0.509491 Mulliken charges: 1 1 S 0.282422 2 F -0.305073 3 F -0.304538 4 O -0.589763 5 N -0.275408 6 N -0.459013 7 N -0.327215 8 N -0.514692 9 N -0.519135 10 C 0.242888 11 C -0.132299 12 C -0.104460 13 C -0.007488 14 C -0.359347 15 C 0.047417 16 C 0.338112 17 C -0.151415 18 C 0.242974 19 C -0.245241 20 C -0.193747 21 C 0.261735 22 C -0.381906 23 C 0.367378 24 C 0.069083 25 C 0.202715 26 C -0.160132 27 C -0.150959 28 C -0.121333 29 C -0.116551 30 C 0.042530 31 C 0.267460 32 H 0.151225 33 H 0.188841 34 H 0.177414 35 H 0.151739 36 H 0.135235 37 H 0.139116 38 H 0.347753 39 H 0.159571 40 H 0.182605 41 H 0.167799 42 H 0.203834 43 H 0.202676 44 H 0.177718 45 H 0.157941 46 H 0.162663 47 H 0.174993 48 H 0.173876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.282422 2 F -0.305073 3 F -0.304538 4 O -0.242010 5 N -0.275408 6 N -0.459013 7 N -0.327215 8 N -0.514692 9 N -0.519135 10 C 0.242888 11 C 0.018926 12 C 0.261795 13 C -0.007488 14 C 0.066743 15 C 0.047417 16 C 0.338112 17 C 0.008156 18 C 0.242974 19 C -0.062636 20 C -0.025948 21 C 0.465569 22 C -0.179229 23 C 0.367378 24 C 0.069083 25 C 0.380433 26 C -0.002191 27 C 0.011704 28 C 0.053660 29 C 0.057325 30 C 0.042530 31 C 0.267460 Electronic spatial extent (au): = 17329.3662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9758 Y= -3.3716 Z= 5.4861 Tot= 8.1378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.2199 YY= -189.4709 ZZ= -165.4721 XY= -5.2477 XZ= 26.3192 YZ= -6.6852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1656 YY= 12.5834 ZZ= 36.5822 XY= -5.2477 XZ= 26.3192 YZ= -6.6852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -597.1678 YYY= 10.7446 ZZZ= -36.9668 XYY= 12.4085 XXY= -156.2728 XXZ= 230.2061 XZZ= -32.2991 YZZ= 15.2077 YYZ= -34.0684 XYZ= 20.2512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25609.4353 YYYY= -2850.8223 ZZZZ= -1913.4064 XXXY= -694.7396 XXXZ= 1680.9058 YYYX= 398.0071 YYYZ= 89.4508 ZZZX= 50.1211 ZZZY= 174.7273 XXYY= -3868.0718 XXZZ= -3388.2098 YYZZ= -783.6626 XXYZ= 83.8525 YYXZ= 59.8913 ZZXY= -32.9403 N-N= 3.102855044569D+03 E-N=-1.040633171379D+04 KE= 1.781640118962D+03 YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 20 01:35:30 2023. Job cpu time: 2 days 8 hours 59 minutes 28.7 seconds. Elapsed time: 0 days 14 hours 15 minutes 47.2 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1